Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:24:53 UTC

Update Date

2022-03-07 02:53:48 UTC

HMDB ID

HMDB0033663

Secondary Accession Numbers

HMDB33663

Metabolite Identification

Common Name

Decarbamoylneosaxitoxin

Description

Decarbamoylneosaxitoxin belongs to the class of organic compounds known as saxitoxins, gonyautoxins, and derivatives. Saxitoxins, gonyautoxins, and derivatives are compounds with a structure based on a 2,6-diamino-4-methyl-pyrrolo[1,2-c]purin-10-ol skeleton. Based on a literature review very few articles have been published on Decarbamoylneosaxitoxin.

Structure

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

HMDB0033663
     RDKit          3D
Decarbamoylneosaxitoxin
 35 37  0  0  0  0  0  0  0  0999 V2000
   -0.7821    2.7360    2.1372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392    2.0039    1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914    2.0358    0.2219 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4891    0.8136   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517    0.0659   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917    0.8427   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921    1.1264   -1.9306 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805   -0.2669    1.1879 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5278    0.1307    2.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697   -1.1082    1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5365   -1.8085    2.5986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116   -1.1163    0.6043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5017   -2.1371    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598   -1.4317   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895   -0.3692   -1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987    0.6911   -1.7193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -0.9092   -2.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326    0.0795   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467    1.0278    0.5960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614    2.6302    2.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791    2.8133    0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963    1.1476   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614   -0.8506   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    0.2323   -0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430    1.8218   -0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084    0.3756   -2.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463   -0.6135    2.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024   -2.3948    2.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0400   -2.9724   -0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9627   -2.5816    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382   -2.1257   -1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2323   -0.9403   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6723    0.6183   -2.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495   -0.5761   -3.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770    1.0095    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  3
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19  2  1  0
 18  4  1  0
 18 12  1  0
  1 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
 19 35  1  0
M  END


  Mrv0541 05061307162D          

 19 21  0  0  0  0            999 V2000
    1.4818   -2.3763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673   -1.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673   -1.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529   -0.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529    0.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318    0.3537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318   -0.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167   -0.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417   -0.3138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963    0.5112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4818    0.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673    0.5112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5958    1.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247    1.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602    0.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201    1.3427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4818   -0.7263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963   -1.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3475    0.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033663

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1C2NC(=N)NC22N(CCC2(O)O)C(=N)N1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N6O4/c10-6-12-5-4(3-16)15(19)7(11)14-2-1-8(17,18)9(5,14)13-6/h4-5,11,16-19H,1-3H2,(H3,10,12,13)

> <INCHI_KEY>
KUMXVBFFVVLQFX-UHFFFAOYSA-N

> <FORMULA>
C9H16N6O4

> <MOLECULAR_WEIGHT>
272.2611

> <EXACT_MASS>
272.12330303

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
25.248496169271363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(hydroxymethyl)-2,6-diimino-decahydropyrrolo[1,2-c]purine-5,10,10-triol

> <ALOGPS_LOGP>
-2.00

> <JCHEM_LOGP>
-2.940239072524223

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.65652008268183

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.868109727843656

> <JCHEM_PKA_STRONGEST_BASIC>
10.099066375203448

> <JCHEM_POLAR_SURFACE_AREA>
159.16

> <JCHEM_REFRACTIVITY>
82.35880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(hydroxymethyl)-2,6-diimino-hexahydropyrrolo[1,2-c]purine-5,10,10-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033663
     RDKit          3D
Decarbamoylneosaxitoxin
 35 37  0  0  0  0  0  0  0  0999 V2000
   -0.7821    2.7360    2.1372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392    2.0039    1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914    2.0358    0.2219 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4891    0.8136   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517    0.0659   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917    0.8427   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921    1.1264   -1.9306 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805   -0.2669    1.1879 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5278    0.1307    2.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697   -1.1082    1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5365   -1.8085    2.5986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116   -1.1163    0.6043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5017   -2.1371    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598   -1.4317   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895   -0.3692   -1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987    0.6911   -1.7193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -0.9092   -2.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326    0.0795   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467    1.0278    0.5960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614    2.6302    2.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791    2.8133    0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963    1.1476   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614   -0.8506   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    0.2323   -0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430    1.8218   -0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084    0.3756   -2.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463   -0.6135    2.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024   -2.3948    2.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0400   -2.9724   -0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9627   -2.5816    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382   -2.1257   -1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2323   -0.9403   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6723    0.6183   -2.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495   -0.5761   -3.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770    1.0095    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  3
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19  2  1  0
 18  4  1  0
 18 12  1  0
  1 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
 19 35  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  O   UNK     0       2.766  -4.436   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.432  -3.666   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.432  -2.126   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.099  -1.356   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.099   0.184   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.366   0.660   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      -1.366  -1.832   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -2.271  -0.586   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -3.811  -0.586   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       4.100   0.954   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.766   0.184   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.432   0.954   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.112   2.461   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.419   2.622   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.046   1.215   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.091   2.506   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       2.766  -1.356   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       4.100  -2.126   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.515   1.675   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   17                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6   12   15                                             
CONECT    6    5    8                                                       
CONECT    7    4    8                                                       
CONECT    8    6    7    9                                                  
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11   10   12   17                                                  
CONECT   12    5   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15    5   14   16   19                                             
CONECT   16   15                                                            
CONECT   17    3   11   18                                                  
CONECT   18   17                                                            
CONECT   19   15                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0033663
HETATM    1  N1  UNL     1      -0.782   2.736   2.137  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.639   2.004   1.096  1.00  0.00           C  
HETATM    3  N2  UNL     1       0.491   2.036   0.222  1.00  0.00           N  
HETATM    4  C2  UNL     1       0.489   0.814  -0.582  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.752   0.066  -0.221  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.992   0.843  -0.566  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.992   1.126  -1.931  1.00  0.00           O  
HETATM    8  N3  UNL     1       1.680  -0.267   1.188  1.00  0.00           N  
HETATM    9  O2  UNL     1       2.528   0.131   2.132  1.00  0.00           O  
HETATM   10  C5  UNL     1       0.570  -1.108   1.535  1.00  0.00           C  
HETATM   11  N4  UNL     1       0.536  -1.809   2.599  1.00  0.00           N  
HETATM   12  N5  UNL     1      -0.512  -1.116   0.604  1.00  0.00           N  
HETATM   13  C6  UNL     1      -1.502  -2.137   0.257  1.00  0.00           C  
HETATM   14  C7  UNL     1      -2.460  -1.432  -0.653  1.00  0.00           C  
HETATM   15  C8  UNL     1      -1.590  -0.369  -1.336  1.00  0.00           C  
HETATM   16  O3  UNL     1      -2.399   0.691  -1.719  1.00  0.00           O  
HETATM   17  O4  UNL     1      -0.865  -0.909  -2.373  1.00  0.00           O  
HETATM   18  C9  UNL     1      -0.733   0.079  -0.181  1.00  0.00           C  
HETATM   19  N6  UNL     1      -1.547   1.028   0.596  1.00  0.00           N  
HETATM   20  H1  UNL     1      -1.661   2.630   2.715  1.00  0.00           H  
HETATM   21  H2  UNL     1       1.179   2.813   0.190  1.00  0.00           H  
HETATM   22  H3  UNL     1       0.496   1.148  -1.639  1.00  0.00           H  
HETATM   23  H4  UNL     1       1.761  -0.851  -0.867  1.00  0.00           H  
HETATM   24  H5  UNL     1       3.898   0.232  -0.376  1.00  0.00           H  
HETATM   25  H6  UNL     1       3.043   1.822  -0.045  1.00  0.00           H  
HETATM   26  H7  UNL     1       3.308   0.376  -2.464  1.00  0.00           H  
HETATM   27  H8  UNL     1       2.846  -0.613   2.676  1.00  0.00           H  
HETATM   28  H9  UNL     1      -0.302  -2.395   2.784  1.00  0.00           H  
HETATM   29  H10 UNL     1      -1.040  -2.972  -0.319  1.00  0.00           H  
HETATM   30  H11 UNL     1      -1.963  -2.582   1.149  1.00  0.00           H  
HETATM   31  H12 UNL     1      -2.838  -2.126  -1.422  1.00  0.00           H  
HETATM   32  H13 UNL     1      -3.232  -0.940  -0.055  1.00  0.00           H  
HETATM   33  H14 UNL     1      -2.672   0.618  -2.668  1.00  0.00           H  
HETATM   34  H15 UNL     1      -1.249  -0.576  -3.223  1.00  0.00           H  
HETATM   35  H16 UNL     1      -2.577   1.009   0.760  1.00  0.00           H  
CONECT    1    2    2   20
CONECT    2    3   19
CONECT    3    4   21
CONECT    4    5   18   22
CONECT    5    6    8   23
CONECT    6    7   24   25
CONECT    7   26
CONECT    8    9   10
CONECT    9   27
CONECT   10   11   11   12
CONECT   11   28
CONECT   12   13   18
CONECT   13   14   29   30
CONECT   14   15   31   32
CONECT   15   16   17   18
CONECT   16   33
CONECT   17   34
CONECT   18   19
CONECT   19   35
END

HMDB0033663
     RDKit          3D
Decarbamoylneosaxitoxin
 35 37  0  0  0  0  0  0  0  0999 V2000
   -0.7821    2.7360    2.1372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392    2.0039    1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914    2.0358    0.2219 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4891    0.8136   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517    0.0659   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917    0.8427   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921    1.1264   -1.9306 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805   -0.2669    1.1879 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5278    0.1307    2.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697   -1.1082    1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5365   -1.8085    2.5986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116   -1.1163    0.6043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5017   -2.1371    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598   -1.4317   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895   -0.3692   -1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987    0.6911   -1.7193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -0.9092   -2.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326    0.0795   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467    1.0278    0.5960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614    2.6302    2.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791    2.8133    0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963    1.1476   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614   -0.8506   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    0.2323   -0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430    1.8218   -0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084    0.3756   -2.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463   -0.6135    2.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024   -2.3948    2.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0400   -2.9724   -0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9627   -2.5816    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382   -2.1257   -1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2323   -0.9403   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6723    0.6183   -2.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495   -0.5761   -3.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770    1.0095    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  3
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19  2  1  0
 18  4  1  0
 18 12  1  0
  1 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
 19 35  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₉H₁₆N₆O₄

Average Molecular Weight

272.2611

Monoisotopic Molecular Weight

272.12330303

IUPAC Name

4-(hydroxymethyl)-2,6-diimino-decahydropyrrolo[1,2-c]purine-5,10,10-triol

Traditional Name

4-(hydroxymethyl)-2,6-diimino-hexahydropyrrolo[1,2-c]purine-5,10,10-triol

CAS Registry Number

68683-58-9

SMILES

OCC1C2NC(=N)NC22N(CCC2(O)O)C(=N)N1O

InChI Identifier

InChI=1S/C9H16N6O4/c10-6-12-5-4(3-16)15(19)7(11)14-2-1-8(17,18)9(5,14)13-6/h4-5,11,16-19H,1-3H2,(H3,10,12,13)

InChI Key

KUMXVBFFVVLQFX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saxitoxins, gonyautoxins, and derivatives. Saxitoxins, gonyautoxins, and derivatives are compounds with a structure based on a 2,6-diamino-4-methyl-pyrrolo[1,2-c]purin-10-ol skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Saxitoxins, gonyautoxins, and derivatives

Sub Class

Not Available

Direct Parent

Saxitoxins, gonyautoxins, and derivatives

Alternative Parents

Substituents

Saxitoxin-gonyautoxin skeleton
Imidazopyrimidine
Alkaloid or derivatives
1,3-diazinane
N-hydroxyguanidine
Imidazolidine
Pyrrolidine
Guanidine
Carbonyl hydrate
Polyol
Azacycle
Organoheterocyclic compound
Carboximidamide
Organooxygen compound
Organonitrogen compound
Imine
Hydrocarbon derivative
Organopnictogen compound
Primary alcohol
Alcohol
Organic nitrogen compound
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033663)
Cytoplasm (HMDB: HMDB0033663)

Source

Exogenous

Food

Food (HMDB: HMDB0033663)

Endogenous

Plant

Plant (HMDB: HMDB0033663)

Not Available

Nutrient (HMDB: HMDB0033663)

Environmental role

Environmental contaminant (HMDB: HMDB0033663)

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	3.68 g/L	ALOGPS
logP	-2	ALOGPS
logP	-2.9	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	10.87	ChemAxon
pKa (Strongest Basic)	10.1	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	159.16 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	82.36 m³·mol⁻¹	ChemAxon
Polarizability	25.25 Å³	ChemAxon
Number of Rings	3	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]+	158.658	31661259
DarkChem	[M-H]-	157.843	31661259
DeepCCS	[M-2H]-	187.175	30932474
DeepCCS	[M+Na]+	162.506	30932474
AllCCS	[M+H]+	160.2	32859911
AllCCS	[M+H-H2O]+	156.6	32859911
AllCCS	[M+NH4]+	163.5	32859911
AllCCS	[M+Na]+	164.5	32859911
AllCCS	[M-H]-	158.8	32859911
AllCCS	[M+Na-2H]-	158.2	32859911
AllCCS	[M+HCOO]-	157.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Decarbamoylneosaxitoxin	OCC1C2NC(=N)NC22N(CCC2(O)O)C(=N)N1O	4893.4	Standard polar	33892256
Decarbamoylneosaxitoxin	OCC1C2NC(=N)NC22N(CCC2(O)O)C(=N)N1O	2732.3	Standard non polar	33892256
Decarbamoylneosaxitoxin	OCC1C2NC(=N)NC22N(CCC2(O)O)C(=N)N1O	3248.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Decarbamoylneosaxitoxin,1TMS,isomer #1	C[Si](C)(C)OCC1C2NC(=N)NC23N(CCC3(O)O)C(=N)N1O	3091.9	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,1TMS,isomer #2	C[Si](C)(C)OC1(O)CCN2C(=N)N(O)C(CO)C3NC(=N)NC321	3100.4	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,1TMS,isomer #3	C[Si](C)(C)N1C(=N)NC23C1C(CO)N(O)C(=N)N2CCC3(O)O	3013.6	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,1TMS,isomer #4	C[Si](C)(C)N=C1NC2C(CO)N(O)C(=N)N3CCC(O)(O)C23N1	3134.6	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,1TMS,isomer #5	C[Si](C)(C)N1C(=N)NC2C(CO)N(O)C(=N)N3CCC(O)(O)C231	3084.7	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,1TMS,isomer #6	C[Si](C)(C)N=C1N(O)C(CO)C2NC(=N)NC23N1CCC3(O)O	3081.8	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,2TMS,isomer #1	C[Si](C)(C)OCC1C2NC(=N)NC23N(CCC3(O)O[Si](C)(C)C)C(=N)N1O	3010.7	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,2TMS,isomer #10	C[Si](C)(C)OC1(O)CCN2C(=N)N(O)C(CO)C3NC(=N)N([Si](C)(C)C)C321	3010.7	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,2TMS,isomer #11	C[Si](C)(C)N=C1NC23C(C(CO)N(O)C(=N)N2CCC3(O)O)N1[Si](C)(C)C	2902.6	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,2TMS,isomer #12	C[Si](C)(C)N1C(=N)N([Si](C)(C)C)C23C1C(CO)N(O)C(=N)N2CCC3(O)O	2810.3	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,2TMS,isomer #13	C[Si](C)(C)N=C1N(O)C(CO)C2N([Si](C)(C)C)C(=N)NC23N1CCC3(O)O	2911.4	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,2TMS,isomer #14	C[Si](C)(C)N=C1NC2C(CO)N(O)C(=N[Si](C)(C)C)N3CCC(O)(O)C23N1	3017.2	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,2TMS,isomer #15	C[Si](C)(C)N=C1NC2C(CO)N(O)C(=N)N3CCC(O)(O)C23N1[Si](C)(C)C	2956.4	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,2TMS,isomer #16	C[Si](C)(C)N=C1N(O)C(CO)C2NC(=N)N([Si](C)(C)C)C23N1CCC3(O)O	2937.2	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,2TMS,isomer #2	C[Si](C)(C)OCC1C2N([Si](C)(C)C)C(=N)NC23N(CCC3(O)O)C(=N)N1O	2934.7	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,2TMS,isomer #3	C[Si](C)(C)N=C1NC2C(CO[Si](C)(C)C)N(O)C(=N)N3CCC(O)(O)C23N1	3046.9	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,2TMS,isomer #4	C[Si](C)(C)OCC1C2NC(=N)N([Si](C)(C)C)C23N(CCC3(O)O)C(=N)N1O	2988.6	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,2TMS,isomer #5	C[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C)C2NC(=N)NC23N1CCC3(O)O	3021.1	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,2TMS,isomer #6	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N(O)C(CO)C3NC(=N)NC321	3012.0	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,2TMS,isomer #7	C[Si](C)(C)N=C1N(O)C(CO)C2NC(=N)NC23N1CCC3(O)O[Si](C)(C)C	3006.2	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,2TMS,isomer #8	C[Si](C)(C)OC1(O)CCN2C(=N)N(O)C(CO)C3N([Si](C)(C)C)C(=N)NC321	2934.8	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,2TMS,isomer #9	C[Si](C)(C)N=C1NC2C(CO)N(O)C(=N)N3CCC(O)(O[Si](C)(C)C)C23N1	3052.5	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TMS,isomer #1	C[Si](C)(C)OCC1C2NC(=N)NC23N(CCC3(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)N1O	2940.2	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TMS,isomer #10	C[Si](C)(C)N=C1NC2C(CO[Si](C)(C)C)N(O)C(=N)N3CCC(O)(O)C23N1[Si](C)(C)C	2891.7	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TMS,isomer #11	C[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C)C2NC(=N)N([Si](C)(C)C)C23N1CCC3(O)O	2869.2	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TMS,isomer #12	C[Si](C)(C)N=C1N(O)C(CO)C2NC(=N)NC23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2931.2	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TMS,isomer #13	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N(O)C(CO)C3N([Si](C)(C)C)C(=N)NC321	2855.3	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TMS,isomer #14	C[Si](C)(C)N=C1NC2C(CO)N(O)C(=N)N3CCC(O[Si](C)(C)C)(O[Si](C)(C)C)C23N1	2960.8	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TMS,isomer #15	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N(O)C(CO)C3NC(=N)N([Si](C)(C)C)C321	2941.1	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TMS,isomer #16	C[Si](C)(C)N=C1N(O)C(CO)C2N([Si](C)(C)C)C(=N)NC23N1CCC3(O)O[Si](C)(C)C	2815.1	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TMS,isomer #17	C[Si](C)(C)N=C1NC2C(CO)N(O)C(=N[Si](C)(C)C)N3CCC(O)(O[Si](C)(C)C)C23N1	2919.3	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TMS,isomer #18	C[Si](C)(C)N=C1N(O)C(CO)C2NC(=N)N([Si](C)(C)C)C23N1CCC3(O)O[Si](C)(C)C	2865.6	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TMS,isomer #19	C[Si](C)(C)N=C1NC23C(C(CO)N(O)C(=N)N2CCC3(O)O[Si](C)(C)C)N1[Si](C)(C)C	2824.5	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TMS,isomer #2	C[Si](C)(C)OCC1C2N([Si](C)(C)C)C(=N)NC23N(CCC3(O)O[Si](C)(C)C)C(=N)N1O	2871.7	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TMS,isomer #20	C[Si](C)(C)OC1(O)CCN2C(=N)N(O)C(CO)C3N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C321	2759.1	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TMS,isomer #21	C[Si](C)(C)N=C1NC2C(CO)N(O)C(=N)N3CCC(O)(O[Si](C)(C)C)C23N1[Si](C)(C)C	2901.2	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TMS,isomer #22	C[Si](C)(C)N=C1N([Si](C)(C)C)C2C(CO)N(O)C(=N)N3CCC(O)(O)C23N1[Si](C)(C)C	2707.7	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TMS,isomer #23	C[Si](C)(C)N=C1N(O)C(CO)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)NC23N1CCC3(O)O	2795.3	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TMS,isomer #24	C[Si](C)(C)N=C1N(O)C(CO)C2N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C23N1CCC3(O)O	2692.2	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TMS,isomer #25	C[Si](C)(C)N=C1N(O)C(CO)C2NC(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O)O	2825.0	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TMS,isomer #3	C[Si](C)(C)N=C1NC2C(CO[Si](C)(C)C)N(O)C(=N)N3CCC(O)(O[Si](C)(C)C)C23N1	2965.4	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TMS,isomer #4	C[Si](C)(C)OCC1C2NC(=N)N([Si](C)(C)C)C23N(CCC3(O)O[Si](C)(C)C)C(=N)N1O	2936.5	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TMS,isomer #5	C[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C)C2NC(=N)NC23N1CCC3(O)O[Si](C)(C)C	2953.2	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TMS,isomer #6	C[Si](C)(C)N=C1NC23C(C(CO[Si](C)(C)C)N(O)C(=N)N2CCC3(O)O)N1[Si](C)(C)C	2836.6	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TMS,isomer #7	C[Si](C)(C)OCC1C2N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C23N(CCC3(O)O)C(=N)N1O	2737.9	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TMS,isomer #8	C[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C)C2N([Si](C)(C)C)C(=N)NC23N1CCC3(O)O	2844.9	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TMS,isomer #9	C[Si](C)(C)N=C1NC2C(CO[Si](C)(C)C)N(O)C(=N[Si](C)(C)C)N3CCC(O)(O)C23N1	2932.4	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #1	C[Si](C)(C)OCC1C2N([Si](C)(C)C)C(=N)NC23N(CCC3(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)N1O	2855.4	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #1	C[Si](C)(C)OCC1C2N([Si](C)(C)C)C(=N)NC23N(CCC3(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)N1O	2698.7	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #10	C[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C)C2NC(=N)N([Si](C)(C)C)C23N1CCC3(O)O[Si](C)(C)C	2821.8	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #10	C[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C)C2NC(=N)N([Si](C)(C)C)C23N1CCC3(O)O[Si](C)(C)C	2719.6	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #11	C[Si](C)(C)N=C1N([Si](C)(C)C)C2C(CO[Si](C)(C)C)N(O)C(=N)N3CCC(O)(O)C23N1[Si](C)(C)C	2688.3	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #11	C[Si](C)(C)N=C1N([Si](C)(C)C)C2C(CO[Si](C)(C)C)N(O)C(=N)N3CCC(O)(O)C23N1[Si](C)(C)C	2686.0	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #12	C[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)NC23N1CCC3(O)O	2779.8	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #12	C[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)NC23N1CCC3(O)O	2739.4	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #13	C[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C)C2N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C23N1CCC3(O)O	2671.0	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #13	C[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C)C2N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C23N1CCC3(O)O	2816.9	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #14	C[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C)C2NC(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O)O	2781.0	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #14	C[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C)C2NC(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O)O	2753.9	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #15	C[Si](C)(C)N=C1N(O)C(CO)C2N([Si](C)(C)C)C(=N)NC23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2772.5	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #15	C[Si](C)(C)N=C1N(O)C(CO)C2N([Si](C)(C)C)C(=N)NC23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2677.4	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #16	C[Si](C)(C)N=C1NC2C(CO)N(O)C(=N[Si](C)(C)C)N3CCC(O[Si](C)(C)C)(O[Si](C)(C)C)C23N1	2854.1	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #16	C[Si](C)(C)N=C1NC2C(CO)N(O)C(=N[Si](C)(C)C)N3CCC(O[Si](C)(C)C)(O[Si](C)(C)C)C23N1	2621.8	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #17	C[Si](C)(C)N=C1N(O)C(CO)C2NC(=N)N([Si](C)(C)C)C23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2819.1	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #17	C[Si](C)(C)N=C1N(O)C(CO)C2NC(=N)N([Si](C)(C)C)C23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2696.4	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #18	C[Si](C)(C)N=C1NC23C(C(CO)N(O)C(=N)N2CCC3(O[Si](C)(C)C)O[Si](C)(C)C)N1[Si](C)(C)C	2810.4	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #18	C[Si](C)(C)N=C1NC23C(C(CO)N(O)C(=N)N2CCC3(O[Si](C)(C)C)O[Si](C)(C)C)N1[Si](C)(C)C	2705.4	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #19	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N(O)C(CO)C3N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C321	2755.5	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #19	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N(O)C(CO)C3N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C321	2749.9	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #2	C[Si](C)(C)N=C1NC2C(CO[Si](C)(C)C)N(O)C(=N)N3CCC(O[Si](C)(C)C)(O[Si](C)(C)C)C23N1	2916.0	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #2	C[Si](C)(C)N=C1NC2C(CO[Si](C)(C)C)N(O)C(=N)N3CCC(O[Si](C)(C)C)(O[Si](C)(C)C)C23N1	2656.5	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #20	C[Si](C)(C)N=C1NC2C(CO)N(O)C(=N)N3CCC(O[Si](C)(C)C)(O[Si](C)(C)C)C23N1[Si](C)(C)C	2860.4	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #20	C[Si](C)(C)N=C1NC2C(CO)N(O)C(=N)N3CCC(O[Si](C)(C)C)(O[Si](C)(C)C)C23N1[Si](C)(C)C	2715.7	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #21	C[Si](C)(C)N=C1N(O)C(CO)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)NC23N1CCC3(O)O[Si](C)(C)C	2755.0	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #21	C[Si](C)(C)N=C1N(O)C(CO)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)NC23N1CCC3(O)O[Si](C)(C)C	2682.6	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #22	C[Si](C)(C)N=C1N(O)C(CO)C2N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C23N1CCC3(O)O[Si](C)(C)C	2680.3	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #22	C[Si](C)(C)N=C1N(O)C(CO)C2N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C23N1CCC3(O)O[Si](C)(C)C	2780.5	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #23	C[Si](C)(C)N=C1N(O)C(CO)C2NC(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O)O[Si](C)(C)C	2774.1	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #23	C[Si](C)(C)N=C1N(O)C(CO)C2NC(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O)O[Si](C)(C)C	2711.6	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #24	C[Si](C)(C)N=C1N([Si](C)(C)C)C2C(CO)N(O)C(=N)N3CCC(O)(O[Si](C)(C)C)C23N1[Si](C)(C)C	2702.2	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #24	C[Si](C)(C)N=C1N([Si](C)(C)C)C2C(CO)N(O)C(=N)N3CCC(O)(O[Si](C)(C)C)C23N1[Si](C)(C)C	2658.8	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #25	C[Si](C)(C)N=C1N(O)C(CO)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O)O	2638.2	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #25	C[Si](C)(C)N=C1N(O)C(CO)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O)O	2675.2	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #3	C[Si](C)(C)OCC1C2NC(=N)N([Si](C)(C)C)C23N(CCC3(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)N1O	2886.9	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #3	C[Si](C)(C)OCC1C2NC(=N)N([Si](C)(C)C)C23N(CCC3(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)N1O	2709.1	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #4	C[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C)C2NC(=N)NC23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2903.0	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #4	C[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C)C2NC(=N)NC23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2566.1	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #5	C[Si](C)(C)N=C1NC23C(C(CO[Si](C)(C)C)N(O)C(=N)N2CCC3(O)O[Si](C)(C)C)N1[Si](C)(C)C	2813.4	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #5	C[Si](C)(C)N=C1NC23C(C(CO[Si](C)(C)C)N(O)C(=N)N2CCC3(O)O[Si](C)(C)C)N1[Si](C)(C)C	2747.4	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #6	C[Si](C)(C)OCC1C2N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C23N(CCC3(O)O[Si](C)(C)C)C(=N)N1O	2745.7	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #6	C[Si](C)(C)OCC1C2N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C23N(CCC3(O)O[Si](C)(C)C)C(=N)N1O	2791.2	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #7	C[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C)C2N([Si](C)(C)C)C(=N)NC23N1CCC3(O)O[Si](C)(C)C	2797.9	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #7	C[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C)C2N([Si](C)(C)C)C(=N)NC23N1CCC3(O)O[Si](C)(C)C	2711.0	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #8	C[Si](C)(C)N=C1NC2C(CO[Si](C)(C)C)N(O)C(=N[Si](C)(C)C)N3CCC(O)(O[Si](C)(C)C)C23N1	2869.4	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #8	C[Si](C)(C)N=C1NC2C(CO[Si](C)(C)C)N(O)C(=N[Si](C)(C)C)N3CCC(O)(O[Si](C)(C)C)C23N1	2634.4	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #9	C[Si](C)(C)N=C1NC2C(CO[Si](C)(C)C)N(O)C(=N)N3CCC(O)(O[Si](C)(C)C)C23N1[Si](C)(C)C	2850.4	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TMS,isomer #9	C[Si](C)(C)N=C1NC2C(CO[Si](C)(C)C)N(O)C(=N)N3CCC(O)(O[Si](C)(C)C)C23N1[Si](C)(C)C	2756.1	Standard non polar	33892256
Decarbamoylneosaxitoxin,5TMS,isomer #1	C[Si](C)(C)N=C1NC23C(C(CO[Si](C)(C)C)N(O)C(=N)N2CCC3(O[Si](C)(C)C)O[Si](C)(C)C)N1[Si](C)(C)C	2819.5	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,5TMS,isomer #1	C[Si](C)(C)N=C1NC23C(C(CO[Si](C)(C)C)N(O)C(=N)N2CCC3(O[Si](C)(C)C)O[Si](C)(C)C)N1[Si](C)(C)C	2744.4	Standard non polar	33892256
Decarbamoylneosaxitoxin,5TMS,isomer #10	C[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C)C2NC(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O)O[Si](C)(C)C	2766.4	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,5TMS,isomer #10	C[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C)C2NC(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O)O[Si](C)(C)C	2736.3	Standard non polar	33892256
Decarbamoylneosaxitoxin,5TMS,isomer #11	C[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O)O	2646.8	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,5TMS,isomer #11	C[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O)O	2700.3	Standard non polar	33892256
Decarbamoylneosaxitoxin,5TMS,isomer #12	C[Si](C)(C)N=C1N(O)C(CO)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)NC23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2752.9	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,5TMS,isomer #12	C[Si](C)(C)N=C1N(O)C(CO)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)NC23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2715.7	Standard non polar	33892256
Decarbamoylneosaxitoxin,5TMS,isomer #13	C[Si](C)(C)N=C1N(O)C(CO)C2N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2708.8	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,5TMS,isomer #13	C[Si](C)(C)N=C1N(O)C(CO)C2N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2807.3	Standard non polar	33892256
Decarbamoylneosaxitoxin,5TMS,isomer #14	C[Si](C)(C)N=C1N(O)C(CO)C2NC(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2766.8	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,5TMS,isomer #14	C[Si](C)(C)N=C1N(O)C(CO)C2NC(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2727.3	Standard non polar	33892256
Decarbamoylneosaxitoxin,5TMS,isomer #15	C[Si](C)(C)N=C1N([Si](C)(C)C)C2C(CO)N(O)C(=N)N3CCC(O[Si](C)(C)C)(O[Si](C)(C)C)C23N1[Si](C)(C)C	2738.5	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,5TMS,isomer #15	C[Si](C)(C)N=C1N([Si](C)(C)C)C2C(CO)N(O)C(=N)N3CCC(O[Si](C)(C)C)(O[Si](C)(C)C)C23N1[Si](C)(C)C	2671.9	Standard non polar	33892256
Decarbamoylneosaxitoxin,5TMS,isomer #16	C[Si](C)(C)N=C1N(O)C(CO)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O)O[Si](C)(C)C	2657.0	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,5TMS,isomer #16	C[Si](C)(C)N=C1N(O)C(CO)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O)O[Si](C)(C)C	2668.1	Standard non polar	33892256
Decarbamoylneosaxitoxin,5TMS,isomer #2	C[Si](C)(C)OCC1C2N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C23N(CCC3(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)N1O	2772.0	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,5TMS,isomer #2	C[Si](C)(C)OCC1C2N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C23N(CCC3(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)N1O	2811.1	Standard non polar	33892256
Decarbamoylneosaxitoxin,5TMS,isomer #3	C[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C)C2N([Si](C)(C)C)C(=N)NC23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2797.2	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,5TMS,isomer #3	C[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C)C2N([Si](C)(C)C)C(=N)NC23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2714.6	Standard non polar	33892256
Decarbamoylneosaxitoxin,5TMS,isomer #4	C[Si](C)(C)N=C1NC2C(CO[Si](C)(C)C)N(O)C(=N[Si](C)(C)C)N3CCC(O[Si](C)(C)C)(O[Si](C)(C)C)C23N1	2853.1	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,5TMS,isomer #4	C[Si](C)(C)N=C1NC2C(CO[Si](C)(C)C)N(O)C(=N[Si](C)(C)C)N3CCC(O[Si](C)(C)C)(O[Si](C)(C)C)C23N1	2639.4	Standard non polar	33892256
Decarbamoylneosaxitoxin,5TMS,isomer #5	C[Si](C)(C)N=C1NC2C(CO[Si](C)(C)C)N(O)C(=N)N3CCC(O[Si](C)(C)C)(O[Si](C)(C)C)C23N1[Si](C)(C)C	2830.7	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,5TMS,isomer #5	C[Si](C)(C)N=C1NC2C(CO[Si](C)(C)C)N(O)C(=N)N3CCC(O[Si](C)(C)C)(O[Si](C)(C)C)C23N1[Si](C)(C)C	2742.4	Standard non polar	33892256
Decarbamoylneosaxitoxin,5TMS,isomer #6	C[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C)C2NC(=N)N([Si](C)(C)C)C23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2809.9	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,5TMS,isomer #6	C[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C)C2NC(=N)N([Si](C)(C)C)C23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2711.2	Standard non polar	33892256
Decarbamoylneosaxitoxin,5TMS,isomer #7	C[Si](C)(C)N=C1N([Si](C)(C)C)C2C(CO[Si](C)(C)C)N(O)C(=N)N3CCC(O)(O[Si](C)(C)C)C23N1[Si](C)(C)C	2718.4	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,5TMS,isomer #7	C[Si](C)(C)N=C1N([Si](C)(C)C)C2C(CO[Si](C)(C)C)N(O)C(=N)N3CCC(O)(O[Si](C)(C)C)C23N1[Si](C)(C)C	2705.7	Standard non polar	33892256
Decarbamoylneosaxitoxin,5TMS,isomer #8	C[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)NC23N1CCC3(O)O[Si](C)(C)C	2767.6	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,5TMS,isomer #8	C[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)NC23N1CCC3(O)O[Si](C)(C)C	2729.3	Standard non polar	33892256
Decarbamoylneosaxitoxin,5TMS,isomer #9	C[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C)C2N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C23N1CCC3(O)O[Si](C)(C)C	2701.2	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,5TMS,isomer #9	C[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C)C2N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C23N1CCC3(O)O[Si](C)(C)C	2820.4	Standard non polar	33892256
Decarbamoylneosaxitoxin,6TMS,isomer #1	C[Si](C)(C)N=C1N([Si](C)(C)C)C2C(CO[Si](C)(C)C)N(O)C(=N)N3CCC(O[Si](C)(C)C)(O[Si](C)(C)C)C23N1[Si](C)(C)C	2776.9	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,6TMS,isomer #1	C[Si](C)(C)N=C1N([Si](C)(C)C)C2C(CO[Si](C)(C)C)N(O)C(=N)N3CCC(O[Si](C)(C)C)(O[Si](C)(C)C)C23N1[Si](C)(C)C	2715.3	Standard non polar	33892256
Decarbamoylneosaxitoxin,6TMS,isomer #2	C[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)NC23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2813.3	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,6TMS,isomer #2	C[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)NC23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2741.8	Standard non polar	33892256
Decarbamoylneosaxitoxin,6TMS,isomer #3	C[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C)C2N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2763.2	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,6TMS,isomer #3	C[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C)C2N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2821.2	Standard non polar	33892256
Decarbamoylneosaxitoxin,6TMS,isomer #4	C[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C)C2NC(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2805.0	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,6TMS,isomer #4	C[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C)C2NC(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2739.0	Standard non polar	33892256
Decarbamoylneosaxitoxin,6TMS,isomer #5	C[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O)O[Si](C)(C)C	2710.6	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,6TMS,isomer #5	C[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O)O[Si](C)(C)C	2685.7	Standard non polar	33892256
Decarbamoylneosaxitoxin,6TMS,isomer #6	C[Si](C)(C)N=C1N(O)C(CO)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2724.1	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,6TMS,isomer #6	C[Si](C)(C)N=C1N(O)C(CO)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2690.7	Standard non polar	33892256
Decarbamoylneosaxitoxin,7TMS,isomer #1	C[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2797.0	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,7TMS,isomer #1	C[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2714.8	Standard non polar	33892256
Decarbamoylneosaxitoxin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1C2NC(=N)NC23N(CCC3(O)O)C(=N)N1O	3304.2	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N(O)C(CO)C3NC(=N)NC321	3301.0	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=N)NC23C1C(CO)N(O)C(=N)N2CCC3(O)O	3246.5	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1NC2C(CO)N(O)C(=N)N3CCC(O)(O)C23N1	3328.5	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C(=N)NC2C(CO)N(O)C(=N)N3CCC(O)(O)C231	3247.7	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO)C2NC(=N)NC23N1CCC3(O)O	3288.2	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1C2NC(=N)NC23N(CCC3(O)O[Si](C)(C)C(C)(C)C)C(=N)N1O	3462.2	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N(O)C(CO)C3NC(=N)N([Si](C)(C)C(C)(C)C)C321	3381.5	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C1NC23C(C(CO)N(O)C(=N)N2CCC3(O)O)N1[Si](C)(C)C(C)(C)C	3331.8	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N1C(=N)N([Si](C)(C)C(C)(C)C)C23C1C(CO)N(O)C(=N)N2CCC3(O)O	3231.7	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO)C2N([Si](C)(C)C(C)(C)C)C(=N)NC23N1CCC3(O)O	3344.1	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N=C1NC2C(CO)N(O)C(=N[Si](C)(C)C(C)(C)C)N3CCC(O)(O)C23N1	3406.8	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N=C1NC2C(CO)N(O)C(=N)N3CCC(O)(O)C23N1[Si](C)(C)C(C)(C)C	3333.0	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO)C2NC(=N)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O	3287.9	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1C2N([Si](C)(C)C(C)(C)C)C(=N)NC23N(CCC3(O)O)C(=N)N1O	3410.6	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1NC2C(CO[Si](C)(C)C(C)(C)C)N(O)C(=N)N3CCC(O)(O)C23N1	3459.9	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1C2NC(=N)N([Si](C)(C)C(C)(C)C)C23N(CCC3(O)O)C(=N)N1O	3374.2	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C(C)(C)C)C2NC(=N)NC23N1CCC3(O)O	3442.4	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N(O)C(CO)C3NC(=N)NC321	3446.7	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO)C2NC(=N)NC23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3404.7	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N(O)C(CO)C3N([Si](C)(C)C(C)(C)C)C(=N)NC321	3376.6	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C1NC2C(CO)N(O)C(=N)N3CCC(O)(O[Si](C)(C)C(C)(C)C)C23N1	3431.1	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1C2NC(=N)NC23N(CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=N)N1O	3614.7	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C1NC2C(CO[Si](C)(C)C(C)(C)C)N(O)C(=N)N3CCC(O)(O)C23N1[Si](C)(C)C(C)(C)C	3482.2	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C(C)(C)C)C2NC(=N)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O	3441.7	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO)C2NC(=N)NC23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3517.6	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N(O)C(CO)C3N([Si](C)(C)C(C)(C)C)C(=N)NC321	3516.7	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N=C1NC2C(CO)N(O)C(=N)N3CCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C23N1	3564.9	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N(O)C(CO)C3NC(=N)N([Si](C)(C)C(C)(C)C)C321	3517.1	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO)C2N([Si](C)(C)C(C)(C)C)C(=N)NC23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3440.1	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N=C1NC2C(CO)N(O)C(=N[Si](C)(C)C(C)(C)C)N3CCC(O)(O[Si](C)(C)C(C)(C)C)C23N1	3478.3	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO)C2NC(=N)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3423.4	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)N=C1NC23C(C(CO)N(O)C(=N)N2CCC3(O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3482.8	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1C2N([Si](C)(C)C(C)(C)C)C(=N)NC23N(CCC3(O)O[Si](C)(C)C(C)(C)C)C(=N)N1O	3548.0	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N(O)C(CO)C3N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C321	3410.9	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N=C1NC2C(CO)N(O)C(=N)N3CCC(O)(O[Si](C)(C)C(C)(C)C)C23N1[Si](C)(C)C(C)(C)C	3484.9	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C2C(CO)N(O)C(=N)N3CCC(O)(O)C23N1[Si](C)(C)C(C)(C)C	3350.3	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO)C2N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)NC23N1CCC3(O)O	3402.3	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO)C2N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O	3323.7	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO)C2NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O	3382.6	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1NC2C(CO[Si](C)(C)C(C)(C)C)N(O)C(=N)N3CCC(O)(O[Si](C)(C)C(C)(C)C)C23N1	3587.5	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1C2NC(=N)N([Si](C)(C)C(C)(C)C)C23N(CCC3(O)O[Si](C)(C)C(C)(C)C)C(=N)N1O	3535.0	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C(C)(C)C)C2NC(=N)NC23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3542.7	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C1NC23C(C(CO[Si](C)(C)C(C)(C)C)N(O)C(=N)N2CCC3(O)O)N1[Si](C)(C)C(C)(C)C	3514.2	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1C2N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C23N(CCC3(O)O)C(=N)N1O	3404.6	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C(C)(C)C)C2N([Si](C)(C)C(C)(C)C)C(=N)NC23N1CCC3(O)O	3493.3	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C1NC2C(CO[Si](C)(C)C(C)(C)C)N(O)C(=N[Si](C)(C)C(C)(C)C)N3CCC(O)(O)C23N1	3512.2	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1C2N([Si](C)(C)C(C)(C)C)C(=N)NC23N(CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=N)N1O	3662.8	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1C2N([Si](C)(C)C(C)(C)C)C(=N)NC23N(CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=N)N1O	3626.5	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C(C)(C)C)C2NC(=N)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3577.9	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C(C)(C)C)C2NC(=N)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3616.0	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C2C(CO[Si](C)(C)C(C)(C)C)N(O)C(=N)N3CCC(O)(O)C23N1[Si](C)(C)C(C)(C)C	3504.9	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C2C(CO[Si](C)(C)C(C)(C)C)N(O)C(=N)N3CCC(O)(O)C23N1[Si](C)(C)C(C)(C)C	3610.6	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C(C)(C)C)C2N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)NC23N1CCC3(O)O	3590.7	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C(C)(C)C)C2N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)NC23N1CCC3(O)O	3675.7	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C(C)(C)C)C2N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O	3507.3	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C(C)(C)C)C2N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O	3755.2	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C(C)(C)C)C2NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O	3549.4	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C(C)(C)C)C2NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O	3652.8	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO)C2N([Si](C)(C)C(C)(C)C)C(=N)NC23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3561.5	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO)C2N([Si](C)(C)C(C)(C)C)C(=N)NC23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3587.2	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N=C1NC2C(CO)N(O)C(=N[Si](C)(C)C(C)(C)C)N3CCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C23N1	3604.4	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N=C1NC2C(CO)N(O)C(=N[Si](C)(C)C(C)(C)C)N3CCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C23N1	3520.5	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO)C2NC(=N)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3555.5	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO)C2NC(=N)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3564.9	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N=C1NC23C(C(CO)N(O)C(=N)N2CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3609.4	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N=C1NC23C(C(CO)N(O)C(=N)N2CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3581.2	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N(O)C(CO)C3N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C321	3542.9	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N(O)C(CO)C3N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C321	3626.8	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1NC2C(CO[Si](C)(C)C(C)(C)C)N(O)C(=N)N3CCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C23N1	3691.1	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1NC2C(CO[Si](C)(C)C(C)(C)C)N(O)C(=N)N3CCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C23N1	3597.6	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)N=C1NC2C(CO)N(O)C(=N)N3CCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C23N1[Si](C)(C)C(C)(C)C	3611.9	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)N=C1NC2C(CO)N(O)C(=N)N3CCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C23N1[Si](C)(C)C(C)(C)C	3559.6	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO)C2N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)NC23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3551.6	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO)C2N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)NC23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3595.5	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO)C2N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3507.3	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO)C2N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3679.8	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO)C2NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3533.7	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO)C2NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3582.2	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C2C(CO)N(O)C(=N)N3CCC(O)(O[Si](C)(C)C(C)(C)C)C23N1[Si](C)(C)C(C)(C)C	3521.6	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C2C(CO)N(O)C(=N)N3CCC(O)(O[Si](C)(C)C(C)(C)C)C23N1[Si](C)(C)C(C)(C)C	3540.7	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO)C2N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O	3474.6	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO)C2N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O	3604.5	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1C2NC(=N)N([Si](C)(C)C(C)(C)C)C23N(CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=N)N1O	3650.8	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1C2NC(=N)N([Si](C)(C)C(C)(C)C)C23N(CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=N)N1O	3597.0	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C(C)(C)C)C2NC(=N)NC23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3653.7	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C(C)(C)C)C2NC(=N)NC23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3499.4	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C1NC23C(C(CO[Si](C)(C)C(C)(C)C)N(O)C(=N)N2CCC3(O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3628.3	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C1NC23C(C(CO[Si](C)(C)C(C)(C)C)N(O)C(=N)N2CCC3(O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3652.4	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1C2N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C23N(CCC3(O)O[Si](C)(C)C(C)(C)C)C(=N)N1O	3542.0	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1C2N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C23N(CCC3(O)O[Si](C)(C)C(C)(C)C)C(=N)N1O	3686.1	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C(C)(C)C)C2N([Si](C)(C)C(C)(C)C)C(=N)NC23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3597.7	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C(C)(C)C)C2N([Si](C)(C)C(C)(C)C)C(=N)NC23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3651.4	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C1NC2C(CO[Si](C)(C)C(C)(C)C)N(O)C(=N[Si](C)(C)C(C)(C)C)N3CCC(O)(O[Si](C)(C)C(C)(C)C)C23N1	3629.9	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C1NC2C(CO[Si](C)(C)C(C)(C)C)N(O)C(=N[Si](C)(C)C(C)(C)C)N3CCC(O)(O[Si](C)(C)C(C)(C)C)C23N1	3581.5	Standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C1NC2C(CO[Si](C)(C)C(C)(C)C)N(O)C(=N)N3CCC(O)(O[Si](C)(C)C(C)(C)C)C23N1[Si](C)(C)C(C)(C)C	3623.5	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C1NC2C(CO[Si](C)(C)C(C)(C)C)N(O)C(=N)N3CCC(O)(O[Si](C)(C)C(C)(C)C)C23N1[Si](C)(C)C(C)(C)C	3618.0	Standard non polar	33892256
Decarbamoylneosaxitoxin,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1NC23C(C(CO[Si](C)(C)C(C)(C)C)N(O)C(=N)N2CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3744.2	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1NC23C(C(CO[Si](C)(C)C(C)(C)C)N(O)C(=N)N2CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3790.7	Standard non polar	33892256
Decarbamoylneosaxitoxin,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C(C)(C)C)C2NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3705.5	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C(C)(C)C)C2NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3746.4	Standard non polar	33892256
Decarbamoylneosaxitoxin,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C(C)(C)C)C2N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O	3669.0	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C(C)(C)C)C2N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O	3783.7	Standard non polar	33892256
Decarbamoylneosaxitoxin,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO)C2N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)NC23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3697.9	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO)C2N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)NC23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3739.2	Standard non polar	33892256
Decarbamoylneosaxitoxin,5TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO)C2N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3649.8	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,5TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO)C2N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3849.2	Standard non polar	33892256
Decarbamoylneosaxitoxin,5TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO)C2NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3686.3	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,5TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO)C2NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3711.2	Standard non polar	33892256
Decarbamoylneosaxitoxin,5TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C2C(CO)N(O)C(=N)N3CCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C23N1[Si](C)(C)C(C)(C)C	3674.6	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,5TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C2C(CO)N(O)C(=N)N3CCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C23N1[Si](C)(C)C(C)(C)C	3724.1	Standard non polar	33892256
Decarbamoylneosaxitoxin,5TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO)C2N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3660.4	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,5TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO)C2N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3724.8	Standard non polar	33892256
Decarbamoylneosaxitoxin,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1C2N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C23N(CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=N)N1O	3698.2	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1C2N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C23N(CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=N)N1O	3864.1	Standard non polar	33892256
Decarbamoylneosaxitoxin,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C(C)(C)C)C2N([Si](C)(C)C(C)(C)C)C(=N)NC23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3731.2	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C(C)(C)C)C2N([Si](C)(C)C(C)(C)C)C(=N)NC23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3792.8	Standard non polar	33892256
Decarbamoylneosaxitoxin,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1NC2C(CO[Si](C)(C)C(C)(C)C)N(O)C(=N[Si](C)(C)C(C)(C)C)N3CCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C23N1	3739.9	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1NC2C(CO[Si](C)(C)C(C)(C)C)N(O)C(=N[Si](C)(C)C(C)(C)C)N3CCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C23N1	3678.7	Standard non polar	33892256
Decarbamoylneosaxitoxin,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C1NC2C(CO[Si](C)(C)C(C)(C)C)N(O)C(=N)N3CCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C23N1[Si](C)(C)C(C)(C)C	3744.9	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C1NC2C(CO[Si](C)(C)C(C)(C)C)N(O)C(=N)N3CCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C23N1[Si](C)(C)C(C)(C)C	3760.5	Standard non polar	33892256
Decarbamoylneosaxitoxin,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C(C)(C)C)C2NC(=N)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3717.6	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C(C)(C)C)C2NC(=N)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3754.0	Standard non polar	33892256
Decarbamoylneosaxitoxin,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C2C(CO[Si](C)(C)C(C)(C)C)N(O)C(=N)N3CCC(O)(O[Si](C)(C)C(C)(C)C)C23N1[Si](C)(C)C(C)(C)C	3666.2	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C2C(CO[Si](C)(C)C(C)(C)C)N(O)C(=N)N3CCC(O)(O[Si](C)(C)C(C)(C)C)C23N1[Si](C)(C)C(C)(C)C	3764.9	Standard non polar	33892256
Decarbamoylneosaxitoxin,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C(C)(C)C)C2N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)NC23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3735.5	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C(C)(C)C)C2N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)NC23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3782.8	Standard non polar	33892256
Decarbamoylneosaxitoxin,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C(C)(C)C)C2N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3663.5	Semi standard non polar	33892256
Decarbamoylneosaxitoxin,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C1N(O)C(CO[Si](C)(C)C(C)(C)C)C2N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3892.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Decarbamoylneosaxitoxin GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-8390000000-b78953b1bb84afc1946b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Decarbamoylneosaxitoxin GC-MS (3 TMS) - 70eV, Positive	splash10-0fmr-9222300000-fdc6fe06a9eeeead6c1f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Decarbamoylneosaxitoxin 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 - Decarbamoylneosaxitoxin 10V, Positive-QTOF	splash10-0ab9-0090000000-92755b2cc12547a63522	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decarbamoylneosaxitoxin 20V, Positive-QTOF	splash10-0a4i-0090000000-2ff27ed667aedc2c3d59	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decarbamoylneosaxitoxin 40V, Positive-QTOF	splash10-0002-9220000000-4aa589127c2e3f720a68	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decarbamoylneosaxitoxin 10V, Negative-QTOF	splash10-00di-0090000000-5966368bc3be1b506745	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decarbamoylneosaxitoxin 20V, Negative-QTOF	splash10-0uk9-1190000000-d1e6413fd3fe7beb9ac4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decarbamoylneosaxitoxin 40V, Negative-QTOF	splash10-05gl-6910000000-f8c68a3a912d209ecf9d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decarbamoylneosaxitoxin 10V, Negative-QTOF	splash10-00di-0090000000-79ba21eaadf96b2f7c0c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decarbamoylneosaxitoxin 20V, Negative-QTOF	splash10-00di-0090000000-de4c826f9153bfb5df95	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decarbamoylneosaxitoxin 40V, Negative-QTOF	splash10-0wvl-2490000000-94d302571bd5bc1bf14d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decarbamoylneosaxitoxin 10V, Positive-QTOF	splash10-00di-0090000000-6cf9d43ddf8131de8cc4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decarbamoylneosaxitoxin 20V, Positive-QTOF	splash10-00di-0090000000-a69568de98f396dad756	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Decarbamoylneosaxitoxin 40V, Positive-QTOF	splash10-03di-0290000000-b275fde3f21384c6c7eb	2021-09-22	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

FDB011766

KNApSAcK ID

C00055233

Chemspider ID

35013654

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73001424

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

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

Enzymes

Enzyme Details

1. Sulfotransferase family cytosolic 2B member 1

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:: SULT2B1
Uniprot ID:: O00204
Molecular weight:: 39598.595

Reactions

Decarbamoylneosaxitoxin → ({5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methoxy)sulfonic acid	details

Enzyme Details

2. 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

Reactions

Decarbamoylneosaxitoxin → 3,4,5-trihydroxy-6-({5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methoxy)oxane-2-carboxylic acid	details
Decarbamoylneosaxitoxin → 3,4,5-trihydroxy-6-[5,10,10-trihydroxy-4-(hydroxymethyl)-2,6-diimino-decahydro-5λ⁵-pyrrolo[1,2-c]purin-5-yl]oxane-2-carboxylic acid	details

Showing metabocard for Decarbamoylneosaxitoxin (HMDB0033663)

MOL for HMDB0033663 (Decarbamoylneosaxitoxin)

3D MOL for HMDB0033663 (Decarbamoylneosaxitoxin)

3D SDF for HMDB0033663 (Decarbamoylneosaxitoxin)

3D-SDF for HMDB0033663 (Decarbamoylneosaxitoxin)

PDB for HMDB0033663 (Decarbamoylneosaxitoxin)

3D PDB for HMDB0033663 (Decarbamoylneosaxitoxin)

SMILES for HMDB0033663 (Decarbamoylneosaxitoxin)

INCHI for HMDB0033663 (Decarbamoylneosaxitoxin)

Structure for HMDB0033663 (Decarbamoylneosaxitoxin)

3D Structure for HMDB0033663 (Decarbamoylneosaxitoxin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions