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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (19) Show 19 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-09-15 17:04:16 UTC

Update Date

2021-09-14 15:48:25 UTC

HMDB ID

HMDB0010328

Secondary Accession Numbers

HMDB10328

Metabolite Identification

Common Name

Tyramine glucuronide

Description

Tyramine glucuronide is a natural human metabolite of Tyramine generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.

Structure

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

HMDB0010328
     RDKit          3D
Tyramine glucuronide
 41 42  0  0  0  0  0  0  0  0999 V2000
    5.2995    1.9181    0.8707 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3393    0.7711    1.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9867   -0.4709    0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071   -0.3263    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914    0.2151   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002    0.3428   -1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954   -0.0648   -0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468    0.0753   -1.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851   -0.2482   -0.6441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1965   -1.1593   -1.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4443   -1.4481   -0.8960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4901   -1.4660   -1.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1858   -1.2339   -3.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8001   -1.7373   -1.6155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8517   -0.6303    0.2800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4381   -1.2655    1.4733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722    0.7989    0.2703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5213    1.6642   -0.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136    1.0279   -0.6347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4761    2.0557   -0.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121   -0.6057    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052   -0.7343    1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9268    1.7639    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333    2.0547    0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3143    0.6784    2.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447    0.9131    2.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7418   -0.6240    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0725   -1.3510    1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2639    0.5336   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0060    0.7784   -2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165   -0.6869    0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733   -2.5182   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0701   -2.4578   -0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9804   -0.6776    0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756   -0.6029    2.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416    1.0750    1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059    2.5947    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240    1.2039   -1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175    1.9503   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3947   -0.9493    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -1.1570    2.1274 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  2  0
 22  4  1  0
 19  9  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
  5 29  1  0
  6 30  1  0
  9 31  1  1
 11 32  1  1
 14 33  1  0
 15 34  1  1
 16 35  1  0
 17 36  1  1
 18 37  1  0
 19 38  1  6
 20 39  1  0
 21 40  1  0
 22 41  1  0
M  END


  Mrv0541 02241200502D          

 22 23  0  0  1  0            999 V2000
   17.5601   -7.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1312   -7.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5601  -10.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9891   -9.3775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1312   -9.3775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7035   -8.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9891   -6.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4167   -3.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5601   -9.3775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2746   -8.9650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8457   -8.9650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2746   -8.1400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8457   -8.1400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9891   -7.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1312   -6.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8457   -6.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4167   -6.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1312   -5.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8457   -5.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4167   -5.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1312   -4.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4167   -4.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13  2  1  6  0  0  0
  2 15  1  0  0  0  0
  9  3  1  6  0  0  0
 10  4  1  1  0  0  0
 11  5  1  1  0  0  0
  6 14  1  0  0  0  0
  7 14  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  6  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0010328

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCC1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19NO7/c15-6-5-7-1-3-8(4-2-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-4,9-12,14,16-18H,5-6,15H2,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1

> <INCHI_KEY>
AQKVISOBVPVACA-BYNIDDHOSA-N

> <FORMULA>
C14H19NO7

> <MOLECULAR_WEIGHT>
313.3032

> <EXACT_MASS>
313.116151967

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
30.644522717195134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-[4-(2-aminoethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-3.1266653388168093

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.218380601629244

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9814529397442007

> <JCHEM_PKA_STRONGEST_BASIC>
9.810927783998562

> <JCHEM_POLAR_SURFACE_AREA>
142.47000000000003

> <JCHEM_REFRACTIVITY>
73.2791

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tyramine glucuronide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010328
     RDKit          3D
Tyramine glucuronide
 41 42  0  0  0  0  0  0  0  0999 V2000
    5.2995    1.9181    0.8707 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3393    0.7711    1.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9867   -0.4709    0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071   -0.3263    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914    0.2151   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002    0.3428   -1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954   -0.0648   -0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468    0.0753   -1.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851   -0.2482   -0.6441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1965   -1.1593   -1.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4443   -1.4481   -0.8960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4901   -1.4660   -1.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1858   -1.2339   -3.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8001   -1.7373   -1.6155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8517   -0.6303    0.2800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4381   -1.2655    1.4733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722    0.7989    0.2703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5213    1.6642   -0.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136    1.0279   -0.6347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4761    2.0557   -0.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121   -0.6057    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052   -0.7343    1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9268    1.7639    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333    2.0547    0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3143    0.6784    2.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447    0.9131    2.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7418   -0.6240    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0725   -1.3510    1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2639    0.5336   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0060    0.7784   -2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165   -0.6869    0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733   -2.5182   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0701   -2.4578   -0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9804   -0.6776    0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756   -0.6029    2.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416    1.0750    1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059    2.5947    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240    1.2039   -1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175    1.9503   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3947   -0.9493    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -1.1570    2.1274 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  2  0
 22  4  1  0
 19  9  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
  5 29  1  0
  6 30  1  0
  9 31  1  1
 11 32  1  1
 14 33  1  0
 15 34  1  1
 16 35  1  0
 17 36  1  1
 18 37  1  0
 19 38  1  6
 20 39  1  0
 21 40  1  0
 22 41  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      32.779 -14.425   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      30.112 -14.425   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      32.779 -19.045   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      35.446 -17.505   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      30.112 -17.505   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      36.780 -15.195   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      35.446 -12.885   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      28.778  -5.955   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      32.779 -17.505   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      34.113 -16.735   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.445 -16.735   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.113 -15.195   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.445 -15.195   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      35.446 -14.425   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.112 -12.885   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.445 -12.115   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.778 -12.115   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.112  -9.805   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.445 -10.575   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.778 -10.575   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.112  -8.265   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.778  -7.495   0.000  0.00  0.00           C+0
CONECT    1   12   13                                                       
CONECT    2   13   15                                                       
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5   11                                                            
CONECT    6   14                                                            
CONECT    7   14                                                            
CONECT    8   22                                                            
CONECT    9    3   10   11                                                  
CONECT   10    4    9   12                                                  
CONECT   11    5    9   13                                                  
CONECT   12    1   10   14                                                  
CONECT   13    1    2   11                                                  
CONECT   14    6    7   12                                                  
CONECT   15    2   16   17                                                  
CONECT   16   15   19                                                       
CONECT   17   15   20                                                       
CONECT   18   19   20   21                                                  
CONECT   19   16   18                                                       
CONECT   20   17   18                                                       
CONECT   21   18   22                                                       
CONECT   22    8   21                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0010328
HETATM    1  N1  UNL     1       5.300   1.918   0.871  1.00  0.00           N  
HETATM    2  C1  UNL     1       5.339   0.771   1.760  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.987  -0.471   0.998  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.607  -0.326   0.431  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.391   0.215  -0.818  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.100   0.343  -1.333  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.995  -0.065  -0.618  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.247   0.075  -1.152  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.485  -0.248  -0.644  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.197  -1.159  -1.405  1.00  0.00           O  
HETATM   11  C8  UNL     1      -3.444  -1.448  -0.896  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.490  -1.466  -1.941  1.00  0.00           C  
HETATM   13  O3  UNL     1      -4.186  -1.234  -3.128  1.00  0.00           O  
HETATM   14  O4  UNL     1      -5.800  -1.737  -1.615  1.00  0.00           O  
HETATM   15  C10 UNL     1      -3.852  -0.630   0.280  1.00  0.00           C  
HETATM   16  O5  UNL     1      -3.438  -1.266   1.473  1.00  0.00           O  
HETATM   17  C11 UNL     1      -3.472   0.799   0.270  1.00  0.00           C  
HETATM   18  O6  UNL     1      -4.521   1.664  -0.025  1.00  0.00           O  
HETATM   19  C12 UNL     1      -2.314   1.028  -0.635  1.00  0.00           C  
HETATM   20  O7  UNL     1      -1.476   2.056  -0.214  1.00  0.00           O  
HETATM   21  C13 UNL     1       1.212  -0.606   0.631  1.00  0.00           C  
HETATM   22  C14 UNL     1       2.505  -0.734   1.148  1.00  0.00           C  
HETATM   23  H1  UNL     1       5.927   1.764   0.057  1.00  0.00           H  
HETATM   24  H2  UNL     1       4.333   2.055   0.528  1.00  0.00           H  
HETATM   25  H3  UNL     1       6.314   0.678   2.276  1.00  0.00           H  
HETATM   26  H4  UNL     1       4.545   0.913   2.548  1.00  0.00           H  
HETATM   27  H5  UNL     1       5.742  -0.624   0.176  1.00  0.00           H  
HETATM   28  H6  UNL     1       5.073  -1.351   1.658  1.00  0.00           H  
HETATM   29  H7  UNL     1       4.264   0.534  -1.376  1.00  0.00           H  
HETATM   30  H8  UNL     1       2.006   0.778  -2.324  1.00  0.00           H  
HETATM   31  H9  UNL     1      -1.417  -0.687   0.376  1.00  0.00           H  
HETATM   32  H10 UNL     1      -3.373  -2.518  -0.528  1.00  0.00           H  
HETATM   33  H11 UNL     1      -6.070  -2.458  -0.934  1.00  0.00           H  
HETATM   34  H12 UNL     1      -4.980  -0.678   0.331  1.00  0.00           H  
HETATM   35  H13 UNL     1      -3.376  -0.603   2.203  1.00  0.00           H  
HETATM   36  H14 UNL     1      -3.142   1.075   1.311  1.00  0.00           H  
HETATM   37  H15 UNL     1      -4.206   2.595   0.099  1.00  0.00           H  
HETATM   38  H16 UNL     1      -2.624   1.204  -1.687  1.00  0.00           H  
HETATM   39  H17 UNL     1      -0.617   1.950  -0.733  1.00  0.00           H  
HETATM   40  H18 UNL     1       0.395  -0.949   1.254  1.00  0.00           H  
HETATM   41  H19 UNL     1       2.692  -1.157   2.127  1.00  0.00           H  
CONECT    1    2   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5    5   22
CONECT    5    6   29
CONECT    6    7    7   30
CONECT    7    8   21
CONECT    8    9
CONECT    9   10   19   31
CONECT   10   11
CONECT   11   12   15   32
CONECT   12   13   13   14
CONECT   14   33
CONECT   15   16   17   34
CONECT   16   35
CONECT   17   18   19   36
CONECT   18   37
CONECT   19   20   38
CONECT   20   39
CONECT   21   22   22   40
CONECT   22   41
END

HMDB0010328
     RDKit          3D
Tyramine glucuronide
 41 42  0  0  0  0  0  0  0  0999 V2000
    5.2995    1.9181    0.8707 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3393    0.7711    1.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9867   -0.4709    0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071   -0.3263    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914    0.2151   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002    0.3428   -1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954   -0.0648   -0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468    0.0753   -1.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851   -0.2482   -0.6441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1965   -1.1593   -1.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4443   -1.4481   -0.8960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4901   -1.4660   -1.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1858   -1.2339   -3.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8001   -1.7373   -1.6155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8517   -0.6303    0.2800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4381   -1.2655    1.4733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722    0.7989    0.2703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5213    1.6642   -0.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136    1.0279   -0.6347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4761    2.0557   -0.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121   -0.6057    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052   -0.7343    1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9268    1.7639    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333    2.0547    0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3143    0.6784    2.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447    0.9131    2.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7418   -0.6240    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0725   -1.3510    1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2639    0.5336   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0060    0.7784   -2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165   -0.6869    0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733   -2.5182   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0701   -2.4578   -0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9804   -0.6776    0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756   -0.6029    2.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416    1.0750    1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059    2.5947    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240    1.2039   -1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175    1.9503   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3947   -0.9493    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -1.1570    2.1274 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  2  0
 22  4  1  0
 19  9  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
  5 29  1  0
  6 30  1  0
  9 31  1  1
 11 32  1  1
 14 33  1  0
 15 34  1  1
 16 35  1  0
 17 36  1  1
 18 37  1  0
 19 38  1  6
 20 39  1  0
 21 40  1  0
 22 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-(2-Aminoethyl)phenyl-beta-D-glucopyranosiduronic acid	HMDB
4-(2-Aminoethyl)phenyl-beta-delta-glucopyranosiduronic acid	HMDB
(2S,3S,4S,5R,6S)-6-[4-(2-Aminoethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate	HMDB
Tyramine glucuronide	MeSH

Chemical Formula

C₁₄H₁₉NO₇

Average Molecular Weight

313.3032

Monoisotopic Molecular Weight

313.116151967

IUPAC Name

(2S,3S,4S,5R,6S)-6-[4-(2-aminoethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

tyramine glucuronide

CAS Registry Number

27972-85-6

SMILES

NCCC1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1

InChI Identifier

InChI=1S/C14H19NO7/c15-6-5-7-1-3-8(4-2-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-4,9-12,14,16-18H,5-6,15H2,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1

InChI Key

AQKVISOBVPVACA-BYNIDDHOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Phenethylamine
Phenoxy compound
2-arylethylamine
Phenol ether
Beta-hydroxy acid
Aralkylamine
Monocyclic benzene moiety
Oxane
Hydroxy acid
Pyran
Monosaccharide
Benzenoid
Amino acid or derivatives
Amino acid
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Amine
Alcohol
Carbonyl group
Organic nitrogen compound
Primary aliphatic amine
Organopnictogen compound
Primary amine
Organic oxide
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Blood (HMDB: HMDB0010328)
Urine (HMDB: HMDB0010328)

Organ

Liver (HMDB: HMDB0010328)
Kidney (HMDB: HMDB0010328)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0010328)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0010328)

Source

Endogenous

Endogenous (HMDB: HMDB0010328)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Biological role

Waste product (HMDB: HMDB0010328)

Physical Properties

State

Solid

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	15.1 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-3.1	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	2.98	ChemAxon
pKa (Strongest Basic)	9.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	142.47 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	73.28 m³·mol⁻¹	ChemAxon
Polarizability	30.64 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	171.509	31661259
DarkChem	[M-H]-	173.883	31661259
DeepCCS	[M+H]+	177.314	30932474
DeepCCS	[M-H]-	174.918	30932474
DeepCCS	[M-2H]-	208.027	30932474
DeepCCS	[M+Na]+	183.226	30932474
AllCCS	[M+H]+	173.1	32859911
AllCCS	[M+H-H2O]+	170.0	32859911
AllCCS	[M+NH4]+	176.0	32859911
AllCCS	[M+Na]+	176.8	32859911
AllCCS	[M-H]-	170.6	32859911
AllCCS	[M+Na-2H]-	170.6	32859911
AllCCS	[M+HCOO]-	170.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tyramine glucuronide	NCCC1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1	3679.9	Standard polar	33892256
Tyramine glucuronide	NCCC1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1	3108.4	Standard non polar	33892256
Tyramine glucuronide	NCCC1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1	2846.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tyramine glucuronide,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(CCN)C=C2)[C@H](O)[C@H]1O	2700.6	Semi standard non polar	33892256
Tyramine glucuronide,1TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(CCN)C=C2)O[C@H](C(=O)O)[C@H]1O	2715.8	Semi standard non polar	33892256
Tyramine glucuronide,1TMS,isomer #3	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C(CCN)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	2711.5	Semi standard non polar	33892256
Tyramine glucuronide,1TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	2667.4	Semi standard non polar	33892256
Tyramine glucuronide,1TMS,isomer #5	C[Si](C)(C)NCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1	2779.0	Semi standard non polar	33892256
Tyramine glucuronide,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2679.9	Semi standard non polar	33892256
Tyramine glucuronide,2TMS,isomer #10	C[Si](C)(C)NCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1	2754.1	Semi standard non polar	33892256
Tyramine glucuronide,2TMS,isomer #11	C[Si](C)(C)N(CCC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1)[Si](C)(C)C	2982.8	Semi standard non polar	33892256
Tyramine glucuronide,2TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(CCN)C=C2)[C@H](O[Si](C)(C)C)[C@H]1O	2715.4	Semi standard non polar	33892256
Tyramine glucuronide,2TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(CCN)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C	2716.5	Semi standard non polar	33892256
Tyramine glucuronide,2TMS,isomer #4	C[Si](C)(C)NCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1	2758.3	Semi standard non polar	33892256
Tyramine glucuronide,2TMS,isomer #5	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C(CCN)C=C2)[C@@H]1O[Si](C)(C)C	2723.4	Semi standard non polar	33892256
Tyramine glucuronide,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2688.1	Semi standard non polar	33892256
Tyramine glucuronide,2TMS,isomer #7	C[Si](C)(C)NCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	2756.7	Semi standard non polar	33892256
Tyramine glucuronide,2TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2670.8	Semi standard non polar	33892256
Tyramine glucuronide,2TMS,isomer #9	C[Si](C)(C)NCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	2762.0	Semi standard non polar	33892256
Tyramine glucuronide,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2721.8	Semi standard non polar	33892256
Tyramine glucuronide,3TMS,isomer #10	C[Si](C)(C)NCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	2746.1	Semi standard non polar	33892256
Tyramine glucuronide,3TMS,isomer #11	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C2)O[C@H](C(=O)O)[C@H]1O	2918.7	Semi standard non polar	33892256
Tyramine glucuronide,3TMS,isomer #12	C[Si](C)(C)NCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	2752.3	Semi standard non polar	33892256
Tyramine glucuronide,3TMS,isomer #13	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	2925.1	Semi standard non polar	33892256
Tyramine glucuronide,3TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	2905.7	Semi standard non polar	33892256
Tyramine glucuronide,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2708.8	Semi standard non polar	33892256
Tyramine glucuronide,3TMS,isomer #3	C[Si](C)(C)NCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1	2755.3	Semi standard non polar	33892256
Tyramine glucuronide,3TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C(CCN)C=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	2731.2	Semi standard non polar	33892256
Tyramine glucuronide,3TMS,isomer #5	C[Si](C)(C)NCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	2761.8	Semi standard non polar	33892256
Tyramine glucuronide,3TMS,isomer #6	C[Si](C)(C)NCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	2758.1	Semi standard non polar	33892256
Tyramine glucuronide,3TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C2)[C@H](O)[C@H]1O	2920.8	Semi standard non polar	33892256
Tyramine glucuronide,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2708.6	Semi standard non polar	33892256
Tyramine glucuronide,3TMS,isomer #9	C[Si](C)(C)NCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	2759.8	Semi standard non polar	33892256
Tyramine glucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2744.8	Semi standard non polar	33892256
Tyramine glucuronide,4TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2929.1	Semi standard non polar	33892256
Tyramine glucuronide,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2921.3	Semi standard non polar	33892256
Tyramine glucuronide,4TMS,isomer #2	C[Si](C)(C)NCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	2777.6	Semi standard non polar	33892256
Tyramine glucuronide,4TMS,isomer #3	C[Si](C)(C)NCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	2760.9	Semi standard non polar	33892256
Tyramine glucuronide,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2918.9	Semi standard non polar	33892256
Tyramine glucuronide,4TMS,isomer #5	C[Si](C)(C)NCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	2771.9	Semi standard non polar	33892256
Tyramine glucuronide,4TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H]1O	2927.5	Semi standard non polar	33892256
Tyramine glucuronide,4TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C	2922.7	Semi standard non polar	33892256
Tyramine glucuronide,4TMS,isomer #8	C[Si](C)(C)NCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	2762.5	Semi standard non polar	33892256
Tyramine glucuronide,4TMS,isomer #9	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C2)[C@@H]1O[Si](C)(C)C	2918.9	Semi standard non polar	33892256
Tyramine glucuronide,5TMS,isomer #1	C[Si](C)(C)NCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	2807.1	Semi standard non polar	33892256
Tyramine glucuronide,5TMS,isomer #1	C[Si](C)(C)NCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	2795.2	Standard non polar	33892256
Tyramine glucuronide,5TMS,isomer #1	C[Si](C)(C)NCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	3006.3	Standard polar	33892256
Tyramine glucuronide,5TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2965.0	Semi standard non polar	33892256
Tyramine glucuronide,5TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2892.2	Standard non polar	33892256
Tyramine glucuronide,5TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3126.3	Standard polar	33892256
Tyramine glucuronide,5TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2943.3	Semi standard non polar	33892256
Tyramine glucuronide,5TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2862.3	Standard non polar	33892256
Tyramine glucuronide,5TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3139.6	Standard polar	33892256
Tyramine glucuronide,5TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	2938.5	Semi standard non polar	33892256
Tyramine glucuronide,5TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	2839.9	Standard non polar	33892256
Tyramine glucuronide,5TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	3133.4	Standard polar	33892256
Tyramine glucuronide,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2946.7	Semi standard non polar	33892256
Tyramine glucuronide,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2872.6	Standard non polar	33892256
Tyramine glucuronide,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3144.7	Standard polar	33892256
Tyramine glucuronide,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2978.9	Semi standard non polar	33892256
Tyramine glucuronide,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2883.5	Standard non polar	33892256
Tyramine glucuronide,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2994.8	Standard polar	33892256
Tyramine glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(CCN)C=C2)[C@H](O)[C@H]1O	2962.7	Semi standard non polar	33892256
Tyramine glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(CCN)C=C2)O[C@H](C(=O)O)[C@H]1O	2985.7	Semi standard non polar	33892256
Tyramine glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C(CCN)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	2984.2	Semi standard non polar	33892256
Tyramine glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	2954.8	Semi standard non polar	33892256
Tyramine glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1	3037.8	Semi standard non polar	33892256
Tyramine glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3205.6	Semi standard non polar	33892256
Tyramine glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1	3282.5	Semi standard non polar	33892256
Tyramine glucuronide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(CCC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1)[Si](C)(C)C(C)(C)C	3422.1	Semi standard non polar	33892256
Tyramine glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(CCN)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3204.4	Semi standard non polar	33892256
Tyramine glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(CCN)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3207.6	Semi standard non polar	33892256
Tyramine glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1	3268.8	Semi standard non polar	33892256
Tyramine glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C(CCN)C=C2)[C@@H]1O[Si](C)(C)C(C)(C)C	3213.7	Semi standard non polar	33892256
Tyramine glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3211.7	Semi standard non polar	33892256
Tyramine glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1	3279.2	Semi standard non polar	33892256
Tyramine glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3209.2	Semi standard non polar	33892256
Tyramine glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	3278.4	Semi standard non polar	33892256
Tyramine glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3418.0	Semi standard non polar	33892256
Tyramine glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1	3468.3	Semi standard non polar	33892256
Tyramine glucuronide,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)O[C@H](C(=O)O)[C@H]1O	3630.6	Semi standard non polar	33892256
Tyramine glucuronide,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	3478.9	Semi standard non polar	33892256
Tyramine glucuronide,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3640.2	Semi standard non polar	33892256
Tyramine glucuronide,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	3637.9	Semi standard non polar	33892256
Tyramine glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3394.0	Semi standard non polar	33892256
Tyramine glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1	3479.7	Semi standard non polar	33892256
Tyramine glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC=C(CCN)C=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	3417.7	Semi standard non polar	33892256
Tyramine glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	3472.0	Semi standard non polar	33892256
Tyramine glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1	3462.2	Semi standard non polar	33892256
Tyramine glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)[C@H](O)[C@H]1O	3627.7	Semi standard non polar	33892256
Tyramine glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3395.0	Semi standard non polar	33892256
Tyramine glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	3467.1	Semi standard non polar	33892256
Tyramine glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3615.4	Semi standard non polar	33892256
Tyramine glucuronide,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3795.0	Semi standard non polar	33892256
Tyramine glucuronide,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3829.2	Semi standard non polar	33892256
Tyramine glucuronide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	3674.4	Semi standard non polar	33892256
Tyramine glucuronide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1	3637.1	Semi standard non polar	33892256
Tyramine glucuronide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3821.1	Semi standard non polar	33892256
Tyramine glucuronide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	3652.8	Semi standard non polar	33892256
Tyramine glucuronide,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3817.9	Semi standard non polar	33892256
Tyramine glucuronide,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3809.3	Semi standard non polar	33892256
Tyramine glucuronide,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	3636.5	Semi standard non polar	33892256
Tyramine glucuronide,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)[C@@H]1O[Si](C)(C)C(C)(C)C	3807.5	Semi standard non polar	33892256
Tyramine glucuronide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	3838.2	Semi standard non polar	33892256
Tyramine glucuronide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	3624.1	Standard non polar	33892256
Tyramine glucuronide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	3482.9	Standard polar	33892256
Tyramine glucuronide,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4018.3	Semi standard non polar	33892256
Tyramine glucuronide,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3726.1	Standard non polar	33892256
Tyramine glucuronide,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3521.4	Standard polar	33892256
Tyramine glucuronide,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3988.4	Semi standard non polar	33892256
Tyramine glucuronide,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3697.1	Standard non polar	33892256
Tyramine glucuronide,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3534.0	Standard polar	33892256
Tyramine glucuronide,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4023.6	Semi standard non polar	33892256
Tyramine glucuronide,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	3662.7	Standard non polar	33892256
Tyramine glucuronide,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	3530.9	Standard polar	33892256
Tyramine glucuronide,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3992.3	Semi standard non polar	33892256
Tyramine glucuronide,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3703.9	Standard non polar	33892256
Tyramine glucuronide,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3535.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tyramine glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a7m-9460000000-779a7a00688bbfc4bec4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyramine glucuronide GC-MS (4 TMS) - 70eV, Positive	splash10-000i-4441390000-d15129d230047fd0a46c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyramine glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyramine glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Tyramine glucuronide 10V, Positive-QTOF	splash10-01w1-0952000000-5d0e29f7bad105807e13	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyramine glucuronide 20V, Positive-QTOF	splash10-0079-0900000000-f3fe78b7bfc97998242e	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyramine glucuronide 40V, Positive-QTOF	splash10-00dr-2900000000-db307192a5f96c7a9668	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyramine glucuronide 10V, Negative-QTOF	splash10-03y0-2946000000-e2afa60e50a063d771cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyramine glucuronide 20V, Negative-QTOF	splash10-000i-1910000000-25063323baa830116c77	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyramine glucuronide 40V, Negative-QTOF	splash10-000i-4900000000-d9ed804a5e4ea2b740e1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyramine glucuronide 10V, Positive-QTOF	splash10-01ot-0293000000-dcbdf47aafcc9b68a22b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyramine glucuronide 20V, Positive-QTOF	splash10-01vt-0952000000-f94e59a4406128d3644f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyramine glucuronide 40V, Positive-QTOF	splash10-05fu-3900000000-d51d2018b7ecd2c6a440	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyramine glucuronide 10V, Negative-QTOF	splash10-03di-0109000000-140850b0d11fd411717f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyramine glucuronide 20V, Negative-QTOF	splash10-014i-3911000000-3ac56a0b2f915f728c5f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyramine glucuronide 40V, Negative-QTOF	splash10-066r-6910000000-7e926c7d7a632c4f0b11	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

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

FDB027480

KNApSAcK ID

Not Available

Chemspider ID

167561

KEGG Compound ID

C03033

BioCyc ID

Beta-D-Glucuronides

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

193088

PDB ID

Not Available

ChEBI ID

Not Available

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

Not Available

Only showing the first 10 proteins. There are 19 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 2B28

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 has glucuronidating capacity with steroid substrates such as 5-beta-androstane 3-alpha,17-beta-diol, estradiol, ADT, eugenol and bile acids. Only isoform 1 seems to be active.
Gene Name:: UGT2B28
Uniprot ID:: Q9BY64
Molecular weight:: 38742.9

Enzyme Details

2. 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

3. 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

4. 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

5. UDP-glucuronosyltransferase 2B15

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 displays activity toward several classes of xenobiotic substrates, including simple phenolic compounds, 7-hydroxylated coumarins, flavonoids, anthraquinones, and certain drugs and their hydroxylated metabolites. It also catalyzes the glucuronidation of endogenous estrogens and androgens.
Gene Name:: UGT2B15
Uniprot ID:: P54855
Molecular weight:: 61035.815

Enzyme Details

6. UDP-glucuronosyltransferase 2A1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDP-glucuronosyltransferases catalyze phase II biotransformation reactions in which lipophilic substrates are conjugated with glucuronic acid to increase water solubility and enhance excretion. They are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Active on odorants and seems to be involved in olfaction; it could help clear lipophilic odorant molecules from the sensory epithelium.
Gene Name:: UGT2A1
Uniprot ID:: Q9Y4X1
Molecular weight:: 60771.605

Enzyme Details

7. 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

8. 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

9. UDP-glucuronosyltransferase 1-3

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.
Gene Name:: UGT1A3
Uniprot ID:: P35503
Molecular weight:: 60337.835

Enzyme Details

10. UDP-glucuronosyltransferase 1-10

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.
Gene Name:: UGT1A10
Uniprot ID:: Q9HAW8
Molecular weight:: 59809.075

Only showing the first 10 proteins. There are 19 proteins in total.

Show all enzymes and transporters

Showing metabocard for Tyramine glucuronide (HMDB0010328)

MOL for HMDB0010328 (Tyramine glucuronide)

3D MOL for HMDB0010328 (Tyramine glucuronide)

3D SDF for HMDB0010328 (Tyramine glucuronide)

3D-SDF for HMDB0010328 (Tyramine glucuronide)

PDB for HMDB0010328 (Tyramine glucuronide)

3D PDB for HMDB0010328 (Tyramine glucuronide)

SMILES for HMDB0010328 (Tyramine glucuronide)

INCHI for HMDB0010328 (Tyramine glucuronide)

Structure for HMDB0010328 (Tyramine glucuronide)

3D Structure for HMDB0010328 (Tyramine glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes