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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (6) Show 6 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:46 UTC

Update Date

2022-03-07 02:53:36 UTC

HMDB ID

HMDB0033105

Secondary Accession Numbers

HMDB33105

Metabolite Identification

Common Name

N2-Galacturonyl-L-lysine

Description

N2-Galacturonyl-L-lysine belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. N2-Galacturonyl-L-lysine has been detected, but not quantified in, garden tomatoes (Solanum lycopersicum) and green vegetables. This could make N2-galacturonyl-L-lysine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N2-Galacturonyl-L-lysine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0033105
     RDKit          3D
N2-Galacturonyl-L-lysine
 44 44  0  0  0  0  0  0  0  0999 V2000
    5.2173    2.0836    0.7559 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002    1.0564    1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803    0.6147    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739   -0.4648    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410   -0.7868   -0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942   -1.8330   -0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3863   -1.6337    0.0981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743   -0.6705   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -0.9520    0.6495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775   -0.2249    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4882   -0.8744   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0791   -1.9087   -1.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7326   -0.3491   -0.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4303    1.2153    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7371    1.4530   -1.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0327    1.6410    0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375    2.9458    0.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213    0.7569   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520    1.2662   -1.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923   -3.1990   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8571   -4.0746    0.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3851   -3.4756   -1.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980    1.7985    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9998    3.0296    1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    1.4144    2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938    0.1930    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1335    0.2064   -0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9304    1.4727   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945   -0.1083    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788   -1.3408    0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866   -1.1652   -1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213    0.1287   -1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273   -1.8875   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4735   -2.2051    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152   -0.8953   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2127   -0.2370    1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5458   -0.9545   -0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1247    1.8565    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9403    2.3993   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8497    1.6091    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123    3.4981    0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648    0.9539    0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351    2.0233   -1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222   -4.3757   -1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  6 20  1  0
 20 21  2  0
 20 22  1  0
 18  8  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 22 44  1  0
M  END


  Mrv0541 05061306552D          

 22 22  0  0  0  0            999 V2000
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14 10  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18 11  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 21 12  1  0  0  0  0
 22  9  1  0  0  0  0
 22 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033105

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCCC(NC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22N2O8/c13-4-2-1-3-5(11(18)19)14-10-8(17)6(15)7(16)9(22-10)12(20)21/h5-10,14-17H,1-4,13H2,(H,18,19)(H,20,21)

> <INCHI_KEY>
HFIFPDNTHBGIPX-UHFFFAOYSA-N

> <FORMULA>
C12H22N2O8

> <MOLECULAR_WEIGHT>
322.3117

> <EXACT_MASS>
322.13761569

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
31.40498782126427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(5-amino-1-carboxypentyl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-3.00

> <JCHEM_LOGP>
-7.023328913099821

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.276350108427152

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.602659234996807

> <JCHEM_PKA_STRONGEST_BASIC>
10.203534541616113

> <JCHEM_POLAR_SURFACE_AREA>
182.56999999999996

> <JCHEM_REFRACTIVITY>
70.1136

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(5-amino-1-carboxypentyl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033105
     RDKit          3D
N2-Galacturonyl-L-lysine
 44 44  0  0  0  0  0  0  0  0999 V2000
    5.2173    2.0836    0.7559 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002    1.0564    1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803    0.6147    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739   -0.4648    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410   -0.7868   -0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942   -1.8330   -0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3863   -1.6337    0.0981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743   -0.6705   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -0.9520    0.6495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775   -0.2249    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4882   -0.8744   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0791   -1.9087   -1.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7326   -0.3491   -0.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4303    1.2153    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7371    1.4530   -1.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0327    1.6410    0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375    2.9458    0.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213    0.7569   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520    1.2662   -1.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923   -3.1990   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8571   -4.0746    0.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3851   -3.4756   -1.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980    1.7985    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9998    3.0296    1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    1.4144    2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938    0.1930    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1335    0.2064   -0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9304    1.4727   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945   -0.1083    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788   -1.3408    0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866   -1.1652   -1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213    0.1287   -1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273   -1.8875   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4735   -2.2051    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152   -0.8953   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2127   -0.2370    1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5458   -0.9545   -0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1247    1.8565    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9403    2.3993   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8497    1.6091    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123    3.4981    0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648    0.9539    0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351    2.0233   -1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222   -4.3757   -1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  6 20  1  0
 20 21  2  0
 20 22  1  0
 18  8  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 22 44  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.334   8.470   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       9.336   8.470   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      14.671   8.470   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      14.671  11.550   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.668  11.550   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      10.669  13.860   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      13.337  13.860   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      10.669  10.780   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2   13                                                       
CONECT    5    3   11   14                                                  
CONECT    6    7    8   15                                                  
CONECT    7    6    9   16                                                  
CONECT    8    6   10   17                                                  
CONECT    9    7   12   22                                                  
CONECT   10    8   14   22                                                  
CONECT   11    5   18   19                                                  
CONECT   12    9   20   21                                                  
CONECT   13    4                                                            
CONECT   14    5   10                                                       
CONECT   15    6                                                            
CONECT   16    7                                                            
CONECT   17    8                                                            
CONECT   18   11                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   12                                                            
CONECT   22    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0033105
HETATM    1  N1  UNL     1       5.217   2.084   0.756  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.300   1.056   1.217  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.480   0.615   0.036  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.474  -0.465   0.384  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.741  -0.787  -0.905  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.694  -1.833  -0.763  1.00  0.00           C  
HETATM    7  N2  UNL     1      -0.386  -1.634   0.098  1.00  0.00           N  
HETATM    8  C6  UNL     1      -1.374  -0.670  -0.177  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.461  -0.952   0.649  1.00  0.00           O  
HETATM   10  C7  UNL     1      -3.578  -0.225   0.540  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.488  -0.874  -0.476  1.00  0.00           C  
HETATM   12  O2  UNL     1      -4.079  -1.909  -1.033  1.00  0.00           O  
HETATM   13  O3  UNL     1      -5.733  -0.349  -0.781  1.00  0.00           O  
HETATM   14  C9  UNL     1      -3.430   1.215   0.173  1.00  0.00           C  
HETATM   15  O4  UNL     1      -3.737   1.453  -1.174  1.00  0.00           O  
HETATM   16  C10 UNL     1      -2.033   1.641   0.485  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.838   2.946   0.040  1.00  0.00           O  
HETATM   18  C11 UNL     1      -1.021   0.757  -0.240  1.00  0.00           C  
HETATM   19  O6  UNL     1      -0.952   1.266  -1.534  1.00  0.00           O  
HETATM   20  C12 UNL     1       1.292  -3.199  -0.650  1.00  0.00           C  
HETATM   21  O7  UNL     1       0.857  -4.075   0.114  1.00  0.00           O  
HETATM   22  O8  UNL     1       2.385  -3.476  -1.446  1.00  0.00           O  
HETATM   23  H1  UNL     1       6.198   1.799   0.861  1.00  0.00           H  
HETATM   24  H2  UNL     1       5.000   3.030   1.091  1.00  0.00           H  
HETATM   25  H3  UNL     1       3.656   1.414   2.043  1.00  0.00           H  
HETATM   26  H4  UNL     1       4.894   0.193   1.569  1.00  0.00           H  
HETATM   27  H5  UNL     1       4.134   0.206  -0.765  1.00  0.00           H  
HETATM   28  H6  UNL     1       2.930   1.473  -0.428  1.00  0.00           H  
HETATM   29  H7  UNL     1       1.794  -0.108   1.135  1.00  0.00           H  
HETATM   30  H8  UNL     1       3.079  -1.341   0.725  1.00  0.00           H  
HETATM   31  H9  UNL     1       2.587  -1.165  -1.588  1.00  0.00           H  
HETATM   32  H10 UNL     1       1.421   0.129  -1.369  1.00  0.00           H  
HETATM   33  H11 UNL     1       0.227  -1.888  -1.827  1.00  0.00           H  
HETATM   34  H12 UNL     1      -0.474  -2.205   0.942  1.00  0.00           H  
HETATM   35  H13 UNL     1      -1.815  -0.895  -1.214  1.00  0.00           H  
HETATM   36  H14 UNL     1      -4.213  -0.237   1.481  1.00  0.00           H  
HETATM   37  H15 UNL     1      -6.546  -0.955  -0.640  1.00  0.00           H  
HETATM   38  H16 UNL     1      -4.125   1.856   0.761  1.00  0.00           H  
HETATM   39  H17 UNL     1      -3.940   2.399  -1.252  1.00  0.00           H  
HETATM   40  H18 UNL     1      -1.850   1.609   1.562  1.00  0.00           H  
HETATM   41  H19 UNL     1      -1.312   3.498   0.677  1.00  0.00           H  
HETATM   42  H20 UNL     1      -0.065   0.954   0.252  1.00  0.00           H  
HETATM   43  H21 UNL     1      -1.535   2.023  -1.655  1.00  0.00           H  
HETATM   44  H22 UNL     1       2.622  -4.376  -1.830  1.00  0.00           H  
CONECT    1    2   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   20   33
CONECT    7    8   34
CONECT    8    9   18   35
CONECT    9   10
CONECT   10   11   14   36
CONECT   11   12   12   13
CONECT   13   37
CONECT   14   15   16   38
CONECT   15   39
CONECT   16   17   18   40
CONECT   17   41
CONECT   18   19   42
CONECT   19   43
CONECT   20   21   21   22
CONECT   22   44
END

HMDB0033105
     RDKit          3D
N2-Galacturonyl-L-lysine
 44 44  0  0  0  0  0  0  0  0999 V2000
    5.2173    2.0836    0.7559 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002    1.0564    1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803    0.6147    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739   -0.4648    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410   -0.7868   -0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942   -1.8330   -0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3863   -1.6337    0.0981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743   -0.6705   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -0.9520    0.6495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775   -0.2249    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4882   -0.8744   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0791   -1.9087   -1.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7326   -0.3491   -0.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4303    1.2153    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7371    1.4530   -1.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0327    1.6410    0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375    2.9458    0.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213    0.7569   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520    1.2662   -1.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923   -3.1990   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8571   -4.0746    0.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3851   -3.4756   -1.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980    1.7985    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9998    3.0296    1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    1.4144    2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938    0.1930    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1335    0.2064   -0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9304    1.4727   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945   -0.1083    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788   -1.3408    0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866   -1.1652   -1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213    0.1287   -1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273   -1.8875   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4735   -2.2051    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152   -0.8953   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2127   -0.2370    1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5458   -0.9545   -0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1247    1.8565    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9403    2.3993   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8497    1.6091    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123    3.4981    0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648    0.9539    0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351    2.0233   -1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222   -4.3757   -1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  6 20  1  0
 20 21  2  0
 20 22  1  0
 18  8  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 22 44  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-[(5-Amino-1-carboxypentyl)amino]-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₂H₂₂N₂O₈

Average Molecular Weight

322.3117

Monoisotopic Molecular Weight

322.13761569

IUPAC Name

6-[(5-amino-1-carboxypentyl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[(5-amino-1-carboxypentyl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

220718-56-9

SMILES

NCCCCC(NC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C12H22N2O8/c13-4-2-1-3-5(11(18)19)14-10-8(17)6(15)7(16)9(22-10)12(20)21/h5-10,14-17H,1-4,13H2,(H,18,19)(H,20,21)

InChI Key

HFIFPDNTHBGIPX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Cyclohexenone
Monosaccharide
Oxane
Ketone
Cyclic ketone
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Alcohol
Primary alcohol
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033105)
Cytoplasm (HMDB: HMDB0033105)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033105)

Source

Exogenous

Food

Food (HMDB: HMDB0033105)

Vegetable

Fruit vegetable

Garden tomato (FooDB: FOOD00171)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0033105)

Not Available

Nutrient (HMDB: HMDB0033105)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	35.5 g/L	ALOGPS
logP	-3	ALOGPS
logP	-7	ChemAxon
logS	-0.96	ALOGPS
pKa (Strongest Acidic)	2.6	ChemAxon
pKa (Strongest Basic)	10.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	182.57 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	70.11 m³·mol⁻¹	ChemAxon
Polarizability	31.4 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	176.175	31661259
DarkChem	[M-H]-	171.515	31661259
DeepCCS	[M+H]+	171.337	30932474
DeepCCS	[M-H]-	168.979	30932474
DeepCCS	[M-2H]-	201.865	30932474
DeepCCS	[M+Na]+	177.431	30932474
AllCCS	[M+H]+	171.0	32859911
AllCCS	[M+H-H2O]+	168.2	32859911
AllCCS	[M+NH4]+	173.7	32859911
AllCCS	[M+Na]+	174.4	32859911
AllCCS	[M-H]-	172.2	32859911
AllCCS	[M+Na-2H]-	171.9	32859911
AllCCS	[M+HCOO]-	171.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N2-Galacturonyl-L-lysine	NCCCCC(NC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O	3894.3	Standard polar	33892256
N2-Galacturonyl-L-lysine	NCCCCC(NC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O	2498.3	Standard non polar	33892256
N2-Galacturonyl-L-lysine	NCCCCC(NC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O	2774.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N2-Galacturonyl-L-lysine,1TMS,isomer #1	C[Si](C)(C)OC1C(C(=O)O)OC(NC(CCCCN)C(=O)O)C(O)C1O	2851.5	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,1TMS,isomer #2	C[Si](C)(C)OC1C(O)C(NC(CCCCN)C(=O)O)OC(C(=O)O)C1O	2863.7	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,1TMS,isomer #3	C[Si](C)(C)OC1C(NC(CCCCN)C(=O)O)OC(C(=O)O)C(O)C1O	2856.7	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,1TMS,isomer #4	C[Si](C)(C)OC(=O)C1OC(NC(CCCCN)C(=O)O)C(O)C(O)C1O	2841.7	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,1TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCCCN)NC1OC(C(=O)O)C(O)C(O)C1O	2839.6	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,1TMS,isomer #6	C[Si](C)(C)NCCCCC(NC1OC(C(=O)O)C(O)C(O)C1O)C(=O)O	3034.8	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,1TMS,isomer #7	C[Si](C)(C)N(C(CCCCN)C(=O)O)C1OC(C(=O)O)C(O)C(O)C1O	2893.6	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1OC(NC(CCCCN)C(=O)O)C(O)C(O)C1O[Si](C)(C)C	2799.8	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TMS,isomer #10	C[Si](C)(C)NCCCCC(NC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O)C(=O)O	2998.8	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TMS,isomer #11	C[Si](C)(C)OC1C(O)C(C(=O)O)OC(N(C(CCCCN)C(=O)O)[Si](C)(C)C)C1O	2850.2	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TMS,isomer #12	C[Si](C)(C)OC(=O)C(CCCCN)NC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	2780.5	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TMS,isomer #13	C[Si](C)(C)OC(=O)C1OC(NC(CCCCN)C(=O)O)C(O[Si](C)(C)C)C(O)C1O	2811.1	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TMS,isomer #14	C[Si](C)(C)NCCCCC(NC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C)C(=O)O	2995.9	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TMS,isomer #15	C[Si](C)(C)OC1C(O)C(O)C(C(=O)O)OC1N(C(CCCCN)C(=O)O)[Si](C)(C)C	2859.6	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TMS,isomer #16	C[Si](C)(C)OC(=O)C(CCCCN)NC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O	2740.5	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TMS,isomer #17	C[Si](C)(C)NCCCCC(NC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O)C(=O)O	2990.9	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TMS,isomer #18	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN)C(=O)O)[Si](C)(C)C)C(O)C(O)C1O	2814.3	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TMS,isomer #19	C[Si](C)(C)NCCCCC(NC1OC(C(=O)O)C(O)C(O)C1O)C(=O)O[Si](C)(C)C	2973.7	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCCN)NC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	2779.7	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TMS,isomer #20	C[Si](C)(C)OC(=O)C(CCCCN)N(C1OC(C(=O)O)C(O)C(O)C1O)[Si](C)(C)C	2817.7	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TMS,isomer #21	C[Si](C)(C)N(CCCCC(NC1OC(C(=O)O)C(O)C(O)C1O)C(=O)O)[Si](C)(C)C	3191.5	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TMS,isomer #22	C[Si](C)(C)NCCCCC(C(=O)O)N(C1OC(C(=O)O)C(O)C(O)C1O)[Si](C)(C)C	2980.7	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TMS,isomer #3	C[Si](C)(C)OC1C(NC(CCCCN)C(=O)O)OC(C(=O)O)C(O[Si](C)(C)C)C1O	2815.6	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TMS,isomer #4	C[Si](C)(C)OC1C(C(=O)O)OC(NC(CCCCN)C(=O)O)C(O)C1O[Si](C)(C)C	2850.4	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TMS,isomer #5	C[Si](C)(C)NCCCCC(NC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O)C(=O)O	2982.7	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TMS,isomer #6	C[Si](C)(C)OC1C(C(=O)O)OC(N(C(CCCCN)C(=O)O)[Si](C)(C)C)C(O)C1O	2846.1	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TMS,isomer #7	C[Si](C)(C)OC1C(NC(CCCCN)C(=O)O)OC(C(=O)O)C(O)C1O[Si](C)(C)C	2824.7	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCCCN)NC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	2798.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TMS,isomer #9	C[Si](C)(C)OC(=O)C1OC(NC(CCCCN)C(=O)O)C(O)C(O[Si](C)(C)C)C1O	2813.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN)NC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2680.5	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TMS,isomer #10	C[Si](C)(C)OC1C(NC(CCCCN)C(=O)O)OC(C(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2803.5	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TMS,isomer #11	C[Si](C)(C)NCCCCC(NC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)O	2931.6	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TMS,isomer #12	C[Si](C)(C)OC1C(C(=O)O)OC(N(C(CCCCN)C(=O)O)[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2848.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TMS,isomer #13	C[Si](C)(C)NCCCCC(NC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)O	2964.4	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TMS,isomer #14	C[Si](C)(C)OC1C(C(=O)O)OC(N(C(CCCCN)C(=O)O)[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2845.8	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TMS,isomer #15	C[Si](C)(C)OC1C(C(=O)O)OC(NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(O)C1O	3107.9	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TMS,isomer #16	C[Si](C)(C)NCCCCC(C(=O)O)N(C1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	2961.3	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TMS,isomer #17	C[Si](C)(C)OC(=O)C(CCCCN)NC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2747.1	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TMS,isomer #18	C[Si](C)(C)OC(=O)C1OC(NC(CCCCN)C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2753.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TMS,isomer #19	C[Si](C)(C)NCCCCC(NC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)O	2943.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1OC(NC(CCCCN)C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2744.4	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TMS,isomer #20	C[Si](C)(C)OC1C(O)C(C(=O)O)OC(N(C(CCCCN)C(=O)O)[Si](C)(C)C)C1O[Si](C)(C)C	2860.7	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TMS,isomer #21	C[Si](C)(C)OC(=O)C(CCCCN)NC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2732.1	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TMS,isomer #22	C[Si](C)(C)NCCCCC(NC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O)C(=O)O[Si](C)(C)C	2898.4	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TMS,isomer #23	C[Si](C)(C)OC(=O)C(CCCCN)N(C1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	2787.9	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TMS,isomer #24	C[Si](C)(C)NCCCCC(NC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(=O)O	2914.9	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TMS,isomer #25	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN)C(=O)O)[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2785.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TMS,isomer #26	C[Si](C)(C)OC1C(O)C(NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)OC(C(=O)O)C1O	3132.2	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TMS,isomer #27	C[Si](C)(C)NCCCCC(C(=O)O)N(C1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	2964.7	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TMS,isomer #28	C[Si](C)(C)OC(=O)C(CCCCN)NC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2692.3	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TMS,isomer #29	C[Si](C)(C)NCCCCC(NC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2883.9	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1OC(NC(CCCCN)C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2776.4	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TMS,isomer #30	C[Si](C)(C)OC(=O)C(CCCCN)N(C1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	2787.3	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TMS,isomer #31	C[Si](C)(C)NCCCCC(NC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(=O)O	2908.8	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TMS,isomer #32	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN)C(=O)O)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2801.6	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TMS,isomer #33	C[Si](C)(C)OC1C(NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)OC(C(=O)O)C(O)C1O	3118.6	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TMS,isomer #34	C[Si](C)(C)NCCCCC(C(=O)O)N(C1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	2971.5	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TMS,isomer #35	C[Si](C)(C)NCCCCC(NC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O)C(=O)O[Si](C)(C)C	2835.2	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TMS,isomer #36	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O)C(O)C1O	2732.2	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TMS,isomer #37	C[Si](C)(C)OC(=O)C1OC(NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(O)C(O)C1O	3107.5	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TMS,isomer #38	C[Si](C)(C)NCCCCC(C(=O)O)N(C1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O)[Si](C)(C)C	2892.8	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TMS,isomer #39	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC1OC(C(=O)O)C(O)C(O)C1O	3107.1	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TMS,isomer #4	C[Si](C)(C)NCCCCC(NC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C(=O)O	2897.3	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TMS,isomer #40	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C1OC(C(=O)O)C(O)C(O)C1O)[Si](C)(C)C	2890.2	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TMS,isomer #41	C[Si](C)(C)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1OC(C(=O)O)C(O)C(O)C1O	3157.3	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN)C(=O)O)[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2786.5	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TMS,isomer #6	C[Si](C)(C)OC(=O)C(CCCCN)NC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2768.7	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CCCCN)NC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2745.1	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TMS,isomer #8	C[Si](C)(C)NCCCCC(NC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O)C(=O)O[Si](C)(C)C	2871.6	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCCCN)N(C1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	2791.2	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN)NC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2683.1	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #10	C[Si](C)(C)OC(=O)C1OC(NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(O)C(O)C1O[Si](C)(C)C	2983.9	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #11	C[Si](C)(C)NCCCCC(C(=O)O)N(C1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	2873.1	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #12	C[Si](C)(C)OC(=O)C(CCCCN)NC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2698.5	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #13	C[Si](C)(C)NCCCCC(NC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)O[Si](C)(C)C	2867.3	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #14	C[Si](C)(C)OC(=O)C(CCCCN)N(C1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	2793.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #15	C[Si](C)(C)NCCCCC(NC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2854.9	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #16	C[Si](C)(C)OC(=O)C(CCCCN)N(C1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	2796.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #17	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	2990.5	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #18	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	2871.2	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #19	C[Si](C)(C)NCCCCC(NC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)O	2919.2	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCCN)NC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2666.2	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #20	C[Si](C)(C)OC1C(C(=O)O)OC(N(C(CCCCN)C(=O)O)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2856.9	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #21	C[Si](C)(C)OC1C(NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)OC(C(=O)O)C(O[Si](C)(C)C)C1O	3041.5	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #22	C[Si](C)(C)NCCCCC(C(=O)O)N(C1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	2954.5	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #23	C[Si](C)(C)OC1C(C(=O)O)OC(NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(O)C1O[Si](C)(C)C	3064.4	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #24	C[Si](C)(C)NCCCCC(C(=O)O)N(C1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	2943.5	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #25	C[Si](C)(C)OC1C(C(=O)O)OC(N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(O)C1O	3081.1	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #26	C[Si](C)(C)OC(=O)C(CCCCN)NC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2664.1	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #27	C[Si](C)(C)NCCCCC(NC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2853.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #28	C[Si](C)(C)OC(=O)C(CCCCN)N(C1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2787.1	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #29	C[Si](C)(C)NCCCCC(NC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)O	2853.3	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #3	C[Si](C)(C)NCCCCC(NC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C(=O)O[Si](C)(C)C	2771.5	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #30	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN)C(=O)O)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2798.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #31	C[Si](C)(C)OC1C(NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)OC(C(=O)O)C(O)C1O[Si](C)(C)C	3058.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #32	C[Si](C)(C)NCCCCC(C(=O)O)N(C1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2951.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #33	C[Si](C)(C)NCCCCC(NC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(=O)O[Si](C)(C)C	2829.2	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #34	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2740.9	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #35	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	3045.9	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #36	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	2871.8	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #37	C[Si](C)(C)OC(=O)C1OC(NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(O)C(O[Si](C)(C)C)C1O	3033.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #38	C[Si](C)(C)NCCCCC(C(=O)O)N(C1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	2879.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #39	C[Si](C)(C)OC1C(O)C(C(=O)O)OC(N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1O	3086.1	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2731.3	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #40	C[Si](C)(C)NCCCCC(NC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2792.3	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #41	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2738.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #42	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	3004.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #43	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	2866.8	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #44	C[Si](C)(C)OC(=O)C1OC(NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(O[Si](C)(C)C)C(O)C1O	2998.6	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #45	C[Si](C)(C)NCCCCC(C(=O)O)N(C1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	2887.1	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #46	C[Si](C)(C)OC1C(O)C(O)C(C(=O)O)OC1N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3088.6	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #47	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O	2974.4	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #48	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O)[Si](C)(C)C	2812.2	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #49	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(O)C(O)C1O	3050.9	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #5	C[Si](C)(C)OC(=O)C1OC(NC(CCCCN)C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2726.4	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #50	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C1OC(C(=O)O)C(O)C(O)C1O)[Si](C)(C)C	3046.4	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #6	C[Si](C)(C)NCCCCC(NC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)O	2850.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #7	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN)C(=O)O)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2798.3	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #8	C[Si](C)(C)NCCCCC(NC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)O	2869.2	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TMS,isomer #9	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN)C(=O)O)[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2789.3	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN)NC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2618.5	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TMS,isomer #10	C[Si](C)(C)OC(=O)C1OC(NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2965.3	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TMS,isomer #11	C[Si](C)(C)NCCCCC(C(=O)O)N(C1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	2908.6	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TMS,isomer #12	C[Si](C)(C)OC(=O)C1OC(NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2984.7	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TMS,isomer #13	C[Si](C)(C)NCCCCC(C(=O)O)N(C1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	2898.3	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TMS,isomer #14	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3024.1	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TMS,isomer #15	C[Si](C)(C)NCCCCC(NC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2789.5	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TMS,isomer #16	C[Si](C)(C)OC(=O)C(CCCCN)N(C1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2812.3	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TMS,isomer #17	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3008.6	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TMS,isomer #18	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	2897.7	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TMS,isomer #19	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2980.6	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TMS,isomer #2	C[Si](C)(C)NCCCCC(NC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)O[Si](C)(C)C	2785.1	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TMS,isomer #20	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	2902.4	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TMS,isomer #21	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	3025.9	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TMS,isomer #22	C[Si](C)(C)OC1C(NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)OC(C(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3004.5	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TMS,isomer #23	C[Si](C)(C)NCCCCC(C(=O)O)N(C1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2974.5	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TMS,isomer #24	C[Si](C)(C)OC1C(C(=O)O)OC(N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3091.8	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TMS,isomer #25	C[Si](C)(C)OC1C(C(=O)O)OC(N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3085.4	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TMS,isomer #26	C[Si](C)(C)NCCCCC(NC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2775.8	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TMS,isomer #27	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2778.6	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TMS,isomer #28	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2987.9	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TMS,isomer #29	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2897.7	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TMS,isomer #3	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2771.9	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TMS,isomer #30	C[Si](C)(C)OC(=O)C1OC(NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2980.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TMS,isomer #31	C[Si](C)(C)NCCCCC(C(=O)O)N(C1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2915.7	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TMS,isomer #32	C[Si](C)(C)OC1C(O)C(C(=O)O)OC(N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1O[Si](C)(C)C	3085.5	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TMS,isomer #33	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2984.3	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TMS,isomer #34	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	2858.8	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TMS,isomer #35	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3041.4	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TMS,isomer #36	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3040.5	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TMS,isomer #37	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2946.1	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TMS,isomer #38	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	2847.7	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TMS,isomer #39	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3020.3	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TMS,isomer #4	C[Si](C)(C)NCCCCC(NC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2781.3	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TMS,isomer #40	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3029.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TMS,isomer #41	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O)C(O)C1O	2993.5	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2779.5	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TMS,isomer #6	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2919.6	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TMS,isomer #7	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	2838.4	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TMS,isomer #8	C[Si](C)(C)NCCCCC(NC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)O	2798.6	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TMS,isomer #9	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN)C(=O)O)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2825.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #1	C[Si](C)(C)NCCCCC(NC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2725.5	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #1	C[Si](C)(C)NCCCCC(NC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2952.5	Standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #10	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3077.5	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #10	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3025.4	Standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #11	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3066.8	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #11	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2992.9	Standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #12	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2953.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #12	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3006.2	Standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #13	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2898.7	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #13	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2915.9	Standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #14	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3070.3	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #14	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	2994.8	Standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #15	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3071.1	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #15	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3022.0	Standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #16	C[Si](C)(C)OC1C(C(=O)O)OC(N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3110.1	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #16	C[Si](C)(C)OC1C(C(=O)O)OC(N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2968.4	Standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #17	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2968.2	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #17	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3031.7	Standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #18	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2873.7	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #18	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2937.5	Standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #19	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3060.5	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #19	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2988.1	Standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #2	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2788.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #2	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2856.3	Standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #20	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3073.1	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #20	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2991.0	Standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #21	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3046.4	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #21	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3018.1	Standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #22	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3013.3	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #22	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3032.7	Standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2960.1	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3004.4	Standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #4	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	2863.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #4	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	2939.1	Standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2965.1	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3056.9	Standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #6	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	2873.5	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #6	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	2965.2	Standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #7	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3015.5	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #7	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3043.1	Standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #8	C[Si](C)(C)OC(=O)C1OC(NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2949.8	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #8	C[Si](C)(C)OC(=O)C1OC(NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3000.9	Standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #9	C[Si](C)(C)NCCCCC(C(=O)O)N(C1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2907.9	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,6TMS,isomer #9	C[Si](C)(C)NCCCCC(C(=O)O)N(C1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2916.3	Standard non polar	33892256
N2-Galacturonyl-L-lysine,7TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2930.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,7TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3056.1	Standard non polar	33892256
N2-Galacturonyl-L-lysine,7TMS,isomer #2	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2859.5	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,7TMS,isomer #2	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2979.5	Standard non polar	33892256
N2-Galacturonyl-L-lysine,7TMS,isomer #3	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3067.9	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,7TMS,isomer #3	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3046.2	Standard non polar	33892256
N2-Galacturonyl-L-lysine,7TMS,isomer #4	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3073.1	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,7TMS,isomer #4	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3071.1	Standard non polar	33892256
N2-Galacturonyl-L-lysine,7TMS,isomer #5	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3097.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,7TMS,isomer #5	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3021.4	Standard non polar	33892256
N2-Galacturonyl-L-lysine,7TMS,isomer #6	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3081.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,7TMS,isomer #6	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3024.1	Standard non polar	33892256
N2-Galacturonyl-L-lysine,7TMS,isomer #7	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3071.4	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,7TMS,isomer #7	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3045.2	Standard non polar	33892256
N2-Galacturonyl-L-lysine,8TMS,isomer #1	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3061.9	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,8TMS,isomer #1	C[Si](C)(C)OC(=O)C1OC(N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3085.3	Standard non polar	33892256
N2-Galacturonyl-L-lysine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(NC(CCCCN)C(=O)O)C(O)C1O	3108.9	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)C(NC(CCCCN)C(=O)O)OC(C(=O)O)C1O	3142.2	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(NC(CCCCN)C(=O)O)OC(C(=O)O)C(O)C1O	3125.7	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1OC(NC(CCCCN)C(=O)O)C(O)C(O)C1O	3134.1	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)NC1OC(C(=O)O)C(O)C(O)C1O	3124.6	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCCC(NC1OC(C(=O)O)C(O)C(O)C1O)C(=O)O	3302.2	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(CCCCN)C(=O)O)C1OC(C(=O)O)C(O)C(O)C1O	3138.8	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1OC(NC(CCCCN)C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3276.8	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCCC(NC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)O	3488.3	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)C(C(=O)O)OC(N(C(CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C)C1O	3324.6	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)NC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3286.9	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1OC(NC(CCCCN)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3306.9	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NCCCCC(NC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)O	3470.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(C(=O)O)OC1N(C(CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	3319.8	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)NC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3266.6	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NCCCCC(NC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C(=O)O	3476.4	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C1OC(N(C(CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3306.9	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)NCCCCC(NC1OC(C(=O)O)C(O)C(O)C1O)C(=O)O[Si](C)(C)C(C)(C)C	3458.6	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)NC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3263.1	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)N(C1OC(C(=O)O)C(O)C(O)C1O)[Si](C)(C)C(C)(C)C	3292.2	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N(CCCCC(NC1OC(C(=O)O)C(O)C(O)C1O)C(=O)O)[Si](C)(C)C(C)(C)C	3618.9	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(C1OC(C(=O)O)C(O)C(O)C1O)[Si](C)(C)C(C)(C)C	3470.8	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(NC(CCCCN)C(=O)O)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	3290.7	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(NC(CCCCN)C(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	3310.8	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCC(NC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(=O)O	3457.3	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(N(C(CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C)C(O)C1O	3309.1	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(NC(CCCCN)C(=O)O)OC(C(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	3307.6	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)NC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3317.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1OC(NC(CCCCN)C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3332.1	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)NC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3398.1	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(NC(CCCCN)C(=O)O)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3448.3	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NCCCCC(NC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)O	3619.6	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(N(C(CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3506.8	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NCCCCC(NC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)O	3622.9	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(N(C(CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3507.1	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C(O)C1O	3750.2	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(C1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)[Si](C)(C)C(C)(C)C	3625.3	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)NC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3459.9	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C1OC(NC(CCCCN)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3467.9	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)NCCCCC(NC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)O	3621.6	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1OC(NC(CCCCN)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3431.7	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(O)C(C(=O)O)OC(N(C(CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3505.7	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)NC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3469.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)NCCCCC(NC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)O[Si](C)(C)C(C)(C)C	3622.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)N(C1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	3502.3	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)NCCCCC(NC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)O	3631.5	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)C1OC(N(C(CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3520.9	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1C(O)C(NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)OC(C(=O)O)C1O	3780.5	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(C1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	3643.1	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)NC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3433.5	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)NCCCCC(NC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3586.8	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1OC(NC(CCCCN)C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3464.2	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)N(C1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3477.4	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)NCCCCC(NC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)O	3603.3	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(=O)C1OC(N(C(CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3496.2	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1C(NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)OC(C(=O)O)C(O)C1O	3759.9	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(C1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3629.7	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)NCCCCC(NC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C(=O)O[Si](C)(C)C(C)(C)C	3550.3	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC(=O)C1OC(N(C(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3461.7	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC(=O)C1OC(NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C(O)C(O)C1O	3777.6	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TBDMS,isomer #38	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(C1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)[Si](C)(C)C(C)(C)C	3617.9	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1OC(C(=O)O)C(O)C(O)C1O	3779.1	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCCC(NC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(=O)O	3585.9	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TBDMS,isomer #40	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C1OC(C(=O)O)C(O)C(O)C1O)[Si](C)(C)C(C)(C)C	3608.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TBDMS,isomer #41	CC(C)(C)[Si](C)(C)N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C1OC(C(=O)O)C(O)C(O)C1O	3765.5	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1OC(N(C(CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3477.6	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)NC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3451.9	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)NC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3442.9	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCCC(NC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(=O)O[Si](C)(C)C(C)(C)C	3568.1	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)N(C1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)[Si](C)(C)C(C)(C)C	3466.7	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)NC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3607.2	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1OC(NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3888.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(C1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)[Si](C)(C)C(C)(C)C	3773.2	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)NC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3580.7	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NCCCCC(NC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)O[Si](C)(C)C(C)(C)C	3734.9	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)N(C1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	3685.9	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NCCCCC(NC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3725.2	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)N(C1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3687.7	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3880.1	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)[Si](C)(C)C(C)(C)C	3753.1	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)NCCCCC(NC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)O	3748.2	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)NC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3582.1	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(N(C(CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3720.2	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	3916.1	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(C1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3831.2	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	3920.8	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(C1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	3828.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(O)C1O	3949.5	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)NC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3613.2	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #27	CC(C)(C)[Si](C)(C)NCCCCC(NC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3739.3	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)N(C1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3684.4	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #29	CC(C)(C)[Si](C)(C)NCCCCC(NC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)O	3749.1	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCC(NC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(=O)O[Si](C)(C)C(C)(C)C	3673.2	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC(=O)C1OC(N(C(CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3708.1	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1C(NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)OC(C(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	3926.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #32	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(C1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3828.4	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)NCCCCC(NC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)O[Si](C)(C)C(C)(C)C	3733.3	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC(=O)C1OC(N(C(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3693.1	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3932.6	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #36	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	3794.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC(=O)C1OC(NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3932.7	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #38	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(C1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	3812.3	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC1C(O)C(C(=O)O)OC(N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C1O	3980.9	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1OC(N(C(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3650.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #40	CC(C)(C)[Si](C)(C)NCCCCC(NC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3701.1	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC(=O)C1OC(N(C(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3668.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3897.5	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #43	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3763.4	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC(=O)C1OC(NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3900.3	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #45	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(C1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3785.4	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(C(=O)O)OC1N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3957.2	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3886.2	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #48	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)[Si](C)(C)C(C)(C)C	3740.1	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #49	CC(C)(C)[Si](C)(C)OC(=O)C1OC(N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3955.9	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1OC(NC(CCCCN)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3566.4	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #50	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C1OC(C(=O)O)C(O)C(O)C1O)[Si](C)(C)C(C)(C)C	3948.6	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCCC(NC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)O	3717.7	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1OC(N(C(CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3701.5	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCCC(NC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)O	3742.3	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1OC(N(C(CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3700.1	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)NC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3709.7	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1OC(NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4063.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(C1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3974.7	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1OC(NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4090.5	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(C1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	3966.2	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1OC(N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4143.8	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NCCCCC(NC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3848.4	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)N(C1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3883.6	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4074.7	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	3952.6	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4053.9	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCC(NC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)O[Si](C)(C)C(C)(C)C	3846.6	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TBDMS,isomer #20	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3955.5	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)[Si](C)(C)C(C)(C)C	4117.4	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1C(NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4084.4	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TBDMS,isomer #23	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(C1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4016.2	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4165.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4170.6	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TBDMS,isomer #26	CC(C)(C)[Si](C)(C)NCCCCC(NC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3833.8	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(=O)C1OC(N(C(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3877.7	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4069.3	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TBDMS,isomer #29	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3954.5	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1OC(N(C(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3868.7	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC(=O)C1OC(NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4079.5	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TBDMS,isomer #31	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(C1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3975.7	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1C(O)C(C(=O)O)OC(N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4174.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4069.2	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TBDMS,isomer #34	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	3942.4	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	4150.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC(=O)C1OC(N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4169.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4035.4	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TBDMS,isomer #38	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3916.8	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4123.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCCC(NC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3821.2	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC(=O)C1OC(N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4148.7	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC(=O)C1OC(N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4115.4	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1OC(N(C(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3880.4	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4020.6	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)[Si](C)(C)C(C)(C)C	3903.3	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCCC(NC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)O	3836.0	Semi standard non polar	33892256
N2-Galacturonyl-L-lysine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1OC(N(C(CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3907.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N2-Galacturonyl-L-lysine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a59-9352000000-f005d13c45637d26fc1a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-Galacturonyl-L-lysine GC-MS (5 TMS) - 70eV, Positive	splash10-014i-3011039000-e9a973cdaa450ec889ca	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-Galacturonyl-L-lysine GC-MS (TMS_4_28) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-Galacturonyl-L-lysine GC-MS (TMS_4_32) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-Galacturonyl-L-lysine GC-MS (TMS_5_16) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-Galacturonyl-L-lysine GC-MS (TMS_5_23) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-Galacturonyl-L-lysine GC-MS (TMS_5_29) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-Galacturonyl-L-lysine GC-MS (TMS_5_31) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-Galacturonyl-L-lysine GC-MS (TBDMS_2_15) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-Galacturonyl-L-lysine GC-MS (TBDMS_4_20) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-Galacturonyl-L-lysine GC-MS (TBDMS_4_28) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-Galacturonyl-L-lysine GC-MS (TBDMS_4_32) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-Galacturonyl-L-lysine GC-MS (TBDMS_4_46) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-Galacturonyl-L-lysine GC-MS (TBDMS_5_9) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-Galacturonyl-L-lysine GC-MS (TBDMS_5_16) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-Galacturonyl-L-lysine GC-MS (TBDMS_5_23) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-Galacturonyl-L-lysine GC-MS (TBDMS_5_29) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-Galacturonyl-L-lysine GC-MS (TBDMS_5_31) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-Galacturonyl-L-lysine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N2-Galacturonyl-L-lysine GC-MS ("N2-Galacturonyl-L-lysine,4TMS,#28" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Galacturonyl-L-lysine 10V, Positive-QTOF	splash10-0ab9-0349000000-0f941dc47055bf44e624	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Galacturonyl-L-lysine 20V, Positive-QTOF	splash10-0pba-4973000000-ffed60d3684ee7b342bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Galacturonyl-L-lysine 40V, Positive-QTOF	splash10-0532-6910000000-f854161a60b1c483e00c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Galacturonyl-L-lysine 10V, Negative-QTOF	splash10-00g0-0944000000-b0c13c988ddd85f02856	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Galacturonyl-L-lysine 20V, Negative-QTOF	splash10-0c01-0940000000-89b449ee5f42fefa8cda	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Galacturonyl-L-lysine 40V, Negative-QTOF	splash10-0005-4900000000-2103b83519e77979b7fa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Galacturonyl-L-lysine 10V, Negative-QTOF	splash10-00di-0009000000-8f01d45cb3a6573501be	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Galacturonyl-L-lysine 20V, Negative-QTOF	splash10-00dj-1937000000-af19ec450e8326d5875c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Galacturonyl-L-lysine 40V, Negative-QTOF	splash10-052f-9710000000-d8ade4fc7fc8700e7984	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Galacturonyl-L-lysine 10V, Positive-QTOF	splash10-00di-0209000000-9f033fac78815a287dcd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Galacturonyl-L-lysine 20V, Positive-QTOF	splash10-001i-1912000000-d32b400571dbd2b437eb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-Galacturonyl-L-lysine 40V, Positive-QTOF	splash10-0560-9500000000-314d2aac0cef48283813	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011101

KNApSAcK ID

Not Available

Chemspider ID

35013548

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751373

PDB ID

Not Available

ChEBI ID

175119

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 2B4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:: UGT2B4
Uniprot ID:: P06133
Molecular weight:: 60512.035

Enzyme Details

2. UDP-glucuronosyltransferase 1-4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate.
Gene Name:: UGT1A4
Uniprot ID:: P22310
Molecular weight:: 60024.535

Enzyme Details

3. UDP-glucuronosyltransferase 2B7

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:: UGT2B7
Uniprot ID:: P16662
Molecular weight:: 60720.15

Enzyme Details

4. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Enzyme Details

5. UDP-glucuronosyltransferase 1-9

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:: UGT1A9
Uniprot ID:: O60656
Molecular weight:: 59940.495

Enzyme Details

6. UDP-glucuronosyltransferase 1-6

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:: UGT1A6
Uniprot ID:: P19224
Molecular weight:: 60750.215

Showing metabocard for N2-Galacturonyl-L-lysine (HMDB0033105)

MOL for HMDB0033105 (N2-Galacturonyl-L-lysine)

3D MOL for HMDB0033105 (N2-Galacturonyl-L-lysine)

3D SDF for HMDB0033105 (N2-Galacturonyl-L-lysine)

3D-SDF for HMDB0033105 (N2-Galacturonyl-L-lysine)

PDB for HMDB0033105 (N2-Galacturonyl-L-lysine)

3D PDB for HMDB0033105 (N2-Galacturonyl-L-lysine)

SMILES for HMDB0033105 (N2-Galacturonyl-L-lysine)

INCHI for HMDB0033105 (N2-Galacturonyl-L-lysine)

Structure for HMDB0033105 (N2-Galacturonyl-L-lysine)

3D Structure for HMDB0033105 (N2-Galacturonyl-L-lysine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes