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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:00 UTC

Update Date

2022-03-07 02:52:08 UTC

HMDB ID

HMDB0029369

Secondary Accession Numbers

HMDB29369

Metabolite Identification

Common Name

Neosaxitoxin

Description

Neosaxitoxin, also known as neostx, 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. Neosaxitoxin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Neosaxitoxin.

Structure

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

HMDB0029369
     RDKit          3D
Neosaxitoxin
 39 41  0  0  0  0  0  0  0  0999 V2000
   -0.4151    1.5687   -3.2498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860    0.8821   -2.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -0.2914   -2.0169 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588   -0.9886   -3.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447   -0.7718   -0.7313 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3217   -0.4129   -0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639   -0.8400    0.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2065   -0.5835    0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8792   -0.9500    2.0069 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8841    0.0155   -0.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679   -0.2867    0.4400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4416   -1.4786    1.1466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513   -1.8896    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877   -3.2403    0.2604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185   -0.8561   -0.3003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    0.3204    0.0495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1454    1.2672   -1.0165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8581    2.4770   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9839    2.4344    0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117    0.9931    1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482    0.7593    2.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2413    0.5269    1.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9809    2.4243   -3.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776   -0.8306   -3.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8464   -1.9018   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033   -0.8764   -1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4838    0.6885   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4723   -1.8033    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7946   -0.3854    2.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268    0.3718    1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0870   -1.9107    2.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6534   -3.5629    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825   -3.9196   -0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2839    3.3993   -0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352    2.5643   -1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961    2.9442    1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866    2.9368    1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7877    0.1887    3.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7712    1.0176    0.6510 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 17  2  1  0
 16 11  1  0
 20 16  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  6
  6 26  1  0
  6 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  1
 12 31  1  0
 14 32  1  0
 14 33  1  0
 18 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
 21 38  1  0
 22 39  1  0
M  END

  Mrv0541 02241215492D          

 22 24  0  0  1  0            999 V2000
   -0.1584   -0.3648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    0.8727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705    1.2852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2705    2.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    2.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    3.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1584    3.7602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705    3.7602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9850    0.8727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9850    0.0477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7696   -0.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2546    0.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796    0.4602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696    1.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705   -0.3648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421   -1.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2626   -1.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051   -0.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173   -1.1455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1584    1.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 10 15  1  6  0  0  0
 11 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  3 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029369

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)OC[C@H]1[C@@H]2NC(N)=N[C@]22N(CCC2(O)O)C(=N)N1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N7O5/c11-6-14-5-4(3-22-8(13)18)17(21)7(12)16-2-1-9(19,20)10(5,16)15-6/h4-5,12,19-21H,1-3H2,(H2,13,18)(H3,11,14,15)/t4-,5-,10-/m0/s1

> <INCHI_KEY>
PPEKGEBBBBNZKS-HGRQIUPRSA-N

> <FORMULA>
C10H17N7O5

> <MOLECULAR_WEIGHT>
315.2859

> <EXACT_MASS>
315.129116689

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
28.816483495610605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4R,10aS,10bS)-2-amino-5,10,10-trihydroxy-6-imino-3H,4H,5H,6H,8H,9H,10H,10bH-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-2.6232322877461116

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.434003135395283

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.603207562504108

> <JCHEM_PKA_STRONGEST_BASIC>
9.135706802360092

> <JCHEM_POLAR_SURFACE_AREA>
193.74999999999997

> <JCHEM_REFRACTIVITY>
79.89420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4R,10aS,10bS)-2-amino-5,10,10-trihydroxy-6-imino-3H,4H,8H,9H,10bH-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029369
     RDKit          3D
Neosaxitoxin
 39 41  0  0  0  0  0  0  0  0999 V2000
   -0.4151    1.5687   -3.2498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860    0.8821   -2.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -0.2914   -2.0169 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588   -0.9886   -3.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447   -0.7718   -0.7313 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3217   -0.4129   -0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639   -0.8400    0.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2065   -0.5835    0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8792   -0.9500    2.0069 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8841    0.0155   -0.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679   -0.2867    0.4400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4416   -1.4786    1.1466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513   -1.8896    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877   -3.2403    0.2604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185   -0.8561   -0.3003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    0.3204    0.0495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1454    1.2672   -1.0165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8581    2.4770   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9839    2.4344    0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117    0.9931    1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482    0.7593    2.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2413    0.5269    1.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9809    2.4243   -3.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776   -0.8306   -3.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8464   -1.9018   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033   -0.8764   -1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4838    0.6885   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4723   -1.8033    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7946   -0.3854    2.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268    0.3718    1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0870   -1.9107    2.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6534   -3.5629    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825   -3.9196   -0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2839    3.3993   -0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352    2.5643   -1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961    2.9442    1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866    2.9368    1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7877    0.1887    3.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7712    1.0176    0.6510 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 17  2  1  0
 16 11  1  0
 20 16  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  6
  6 26  1  0
  6 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  1
 12 31  1  0
 14 32  1  0
 14 33  1  0
 18 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
 21 38  1  0
 22 39  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  N   UNK     0      -0.296  -0.681   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.038   0.089   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.038   1.629   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.372   2.399   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.372   3.939   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.038   4.709   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.038   6.249   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.296   7.019   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       2.372   7.019   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.705   1.629   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.705   0.089   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       5.170  -0.387   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       6.075   0.859   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       7.615   0.859   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       5.170   2.105   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       2.372  -0.681   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.692  -2.187   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.224  -2.348   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.850  -0.942   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.356  -0.966   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.819  -2.138   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.296   2.399   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4   22                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4   11   15                                                  
CONECT   11   10   12   16   19                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   10                                                       
CONECT   16   11    2   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   11   20   21                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    3                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0029369
HETATM    1  N1  UNL     1      -0.415   1.569  -3.250  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.386   0.882  -2.152  1.00  0.00           C  
HETATM    3  N2  UNL     1       0.402  -0.291  -2.017  1.00  0.00           N  
HETATM    4  O1  UNL     1       0.759  -0.989  -3.116  1.00  0.00           O  
HETATM    5  C2  UNL     1       0.845  -0.772  -0.731  1.00  0.00           C  
HETATM    6  C3  UNL     1       2.322  -0.413  -0.636  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.864  -0.840   0.594  1.00  0.00           O  
HETATM    8  C4  UNL     1       4.207  -0.583   0.830  1.00  0.00           C  
HETATM    9  N3  UNL     1       4.879  -0.950   2.007  1.00  0.00           N  
HETATM   10  O3  UNL     1       4.884   0.016  -0.056  1.00  0.00           O  
HETATM   11  C5  UNL     1       0.068  -0.287   0.440  1.00  0.00           C  
HETATM   12  N4  UNL     1      -0.442  -1.479   1.147  1.00  0.00           N  
HETATM   13  C6  UNL     1      -1.551  -1.890   0.318  1.00  0.00           C  
HETATM   14  N5  UNL     1      -1.988  -3.240   0.260  1.00  0.00           N  
HETATM   15  N6  UNL     1      -2.018  -0.856  -0.300  1.00  0.00           N  
HETATM   16  C7  UNL     1      -1.281   0.320   0.050  1.00  0.00           C  
HETATM   17  N7  UNL     1      -1.145   1.267  -1.017  1.00  0.00           N  
HETATM   18  C8  UNL     1      -1.858   2.477  -0.668  1.00  0.00           C  
HETATM   19  C9  UNL     1      -1.984   2.434   0.846  1.00  0.00           C  
HETATM   20  C10 UNL     1      -1.912   0.993   1.219  1.00  0.00           C  
HETATM   21  O4  UNL     1      -1.248   0.759   2.420  1.00  0.00           O  
HETATM   22  O5  UNL     1      -3.241   0.527   1.331  1.00  0.00           O  
HETATM   23  H1  UNL     1      -0.981   2.424  -3.369  1.00  0.00           H  
HETATM   24  H2  UNL     1       0.178  -0.831  -3.884  1.00  0.00           H  
HETATM   25  H3  UNL     1       0.846  -1.902  -0.808  1.00  0.00           H  
HETATM   26  H4  UNL     1       2.903  -0.876  -1.456  1.00  0.00           H  
HETATM   27  H5  UNL     1       2.484   0.688  -0.719  1.00  0.00           H  
HETATM   28  H6  UNL     1       5.472  -1.803   2.024  1.00  0.00           H  
HETATM   29  H7  UNL     1       4.795  -0.385   2.857  1.00  0.00           H  
HETATM   30  H8  UNL     1       0.627   0.372   1.125  1.00  0.00           H  
HETATM   31  H9  UNL     1      -0.087  -1.911   2.022  1.00  0.00           H  
HETATM   32  H10 UNL     1      -2.653  -3.563   0.986  1.00  0.00           H  
HETATM   33  H11 UNL     1      -1.682  -3.920  -0.459  1.00  0.00           H  
HETATM   34  H12 UNL     1      -1.284   3.399  -0.909  1.00  0.00           H  
HETATM   35  H13 UNL     1      -2.835   2.564  -1.162  1.00  0.00           H  
HETATM   36  H14 UNL     1      -1.096   2.944   1.320  1.00  0.00           H  
HETATM   37  H15 UNL     1      -2.887   2.937   1.215  1.00  0.00           H  
HETATM   38  H16 UNL     1      -1.788   0.189   3.047  1.00  0.00           H  
HETATM   39  H17 UNL     1      -3.771   1.018   0.651  1.00  0.00           H  
CONECT    1    2    2   23
CONECT    2    3   17
CONECT    3    4    5
CONECT    4   24
CONECT    5    6   11   25
CONECT    6    7   26   27
CONECT    7    8
CONECT    8    9   10   10
CONECT    9   28   29
CONECT   11   12   16   30
CONECT   12   13   31
CONECT   13   14   15   15
CONECT   14   32   33
CONECT   15   16
CONECT   16   17   20
CONECT   17   18
CONECT   18   19   34   35
CONECT   19   20   36   37
CONECT   20   21   22
CONECT   21   38
CONECT   22   39
END

HMDB0029369
     RDKit          3D
Neosaxitoxin
 39 41  0  0  0  0  0  0  0  0999 V2000
   -0.4151    1.5687   -3.2498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860    0.8821   -2.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -0.2914   -2.0169 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588   -0.9886   -3.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447   -0.7718   -0.7313 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3217   -0.4129   -0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639   -0.8400    0.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2065   -0.5835    0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8792   -0.9500    2.0069 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8841    0.0155   -0.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679   -0.2867    0.4400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4416   -1.4786    1.1466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513   -1.8896    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877   -3.2403    0.2604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185   -0.8561   -0.3003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    0.3204    0.0495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1454    1.2672   -1.0165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8581    2.4770   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9839    2.4344    0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117    0.9931    1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482    0.7593    2.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2413    0.5269    1.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9809    2.4243   -3.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776   -0.8306   -3.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8464   -1.9018   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033   -0.8764   -1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4838    0.6885   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4723   -1.8033    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7946   -0.3854    2.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268    0.3718    1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0870   -1.9107    2.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6534   -3.5629    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825   -3.9196   -0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2839    3.3993   -0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352    2.5643   -1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961    2.9442    1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866    2.9368    1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7877    0.1887    3.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7712    1.0176    0.6510 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 17  2  1  0
 16 11  1  0
 20 16  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  6
  6 26  1  0
  6 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  1
 12 31  1  0
 14 32  1  0
 14 33  1  0
 18 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
 21 38  1  0
 22 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
[(3AS,4R,10as)-5,10,10-trihydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate	ChEBI
Neosaxitoxina	ChEBI
NeoSTX	ChEBI
NSTX	ChEBI
[(3AS,4R,10as)-5,10,10-trihydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamic acid	Generator

Chemical Formula

C₁₀H₁₇N₇O₅

Average Molecular Weight

315.2859

Monoisotopic Molecular Weight

315.129116689

IUPAC Name

[(4R,10aS,10bS)-2-amino-5,10,10-trihydroxy-6-imino-3H,4H,5H,6H,8H,9H,10H,10bH-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

Traditional Name

[(4R,10aS,10bS)-2-amino-5,10,10-trihydroxy-6-imino-3H,4H,8H,9H,10bH-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

CAS Registry Number

64296-20-4

SMILES

NC(=O)OC[C@H]1[C@@H]2NC(N)=N[C@]22N(CCC2(O)O)C(=N)N1O

InChI Identifier

InChI=1S/C10H17N7O5/c11-6-14-5-4(3-22-8(13)18)17(21)7(12)16-2-1-9(19,20)10(5,16)15-6/h4-5,12,19-21H,1-3H2,(H2,13,18)(H3,11,14,15)/t4-,5-,10-/m0/s1

InChI Key

PPEKGEBBBBNZKS-HGRQIUPRSA-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
2-imidazoline
Pyrrolidine
Carbamic acid ester
Guanidine
Carbonic acid derivative
Carbonyl hydrate
Azacycle
Polyol
Organoheterocyclic compound
Organic 1,3-dipolar compound
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organonitrogen compound
Carbonyl group
Imine
Organooxygen compound
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Source

Exogenous

Exogenous (HMDB: HMDB0029369)

Food

Food (HMDB: HMDB0029369)

Endogenous

Endogenous (HMDB: HMDB0029369)

Plant

Plant (HMDB: HMDB0029369)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0029369)

Indirect biological role

Marine biotoxin (HMDB: HMDB0029369)

Biological role

Anesthetic (HMDB: HMDB0029369)

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	4.19 g/L	ALOGPS
logP	-2	ALOGPS
logP	-2.6	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	10.6	ChemAxon
pKa (Strongest Basic)	9.14	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	193.75 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	79.89 m³·mol⁻¹	ChemAxon
Polarizability	28.82 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]+	168.579	31661259
DarkChem	[M-H]-	167.159	31661259
DeepCCS	[M-2H]-	192.787	30932474
DeepCCS	[M+Na]+	167.507	30932474
AllCCS	[M+H]+	169.0	32859911
AllCCS	[M+H-H2O]+	165.8	32859911
AllCCS	[M+NH4]+	172.0	32859911
AllCCS	[M+Na]+	172.8	32859911
AllCCS	[M-H]-	169.3	32859911
AllCCS	[M+Na-2H]-	168.8	32859911
AllCCS	[M+HCOO]-	168.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neosaxitoxin	NC(=O)OC[C@H]1[C@@H]2NC(N)=N[C@]22N(CCC2(O)O)C(=N)N1O	4983.0	Standard polar	33892256
Neosaxitoxin	NC(=O)OC[C@H]1[C@@H]2NC(N)=N[C@]22N(CCC2(O)O)C(=N)N1O	3223.2	Standard non polar	33892256
Neosaxitoxin	NC(=O)OC[C@H]1[C@@H]2NC(N)=N[C@]22N(CCC2(O)O)C(=N)N1O	3423.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Neosaxitoxin,1TMS,isomer #1	C[Si](C)(C)OC1(O)CCN2C(=N)N(O)[C@@H](COC(N)=O)[C@@H]3NC(N)=N[C@@]321	3245.6	Semi standard non polar	33892256
Neosaxitoxin,1TMS,isomer #2	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N)=N[C@]23N(CCC3(O)O)C(=N)N1O	3271.4	Semi standard non polar	33892256
Neosaxitoxin,1TMS,isomer #3	C[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(N)=O)N(O)C(=N)N2CCC3(O)O	3313.2	Semi standard non polar	33892256
Neosaxitoxin,1TMS,isomer #4	C[Si](C)(C)N1C(N)=N[C@@]23[C@@H]1[C@H](COC(N)=O)N(O)C(=N)N2CCC3(O)O	3134.4	Semi standard non polar	33892256
Neosaxitoxin,1TMS,isomer #5	C[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2NC(N)=N[C@]23N1CCC3(O)O	3211.3	Semi standard non polar	33892256
Neosaxitoxin,2TMS,isomer #1	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N(O)[C@@H](COC(N)=O)[C@@H]3NC(N)=N[C@@]321	3218.4	Semi standard non polar	33892256
Neosaxitoxin,2TMS,isomer #10	C[Si](C)(C)N(C1=N[C@@]23[C@@H](N1)[C@H](COC(N)=O)N(O)C(=N)N2CCC3(O)O)[Si](C)(C)C	3326.2	Semi standard non polar	33892256
Neosaxitoxin,2TMS,isomer #11	C[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(N)=O)N(O)C(=N)N2CCC3(O)O)N1[Si](C)(C)C	3149.4	Semi standard non polar	33892256
Neosaxitoxin,2TMS,isomer #12	C[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O	3252.6	Semi standard non polar	33892256
Neosaxitoxin,2TMS,isomer #13	C[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N1CCC3(O)O	3044.9	Semi standard non polar	33892256
Neosaxitoxin,2TMS,isomer #2	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N)=N[C@]23N(CCC3(O)O[Si](C)(C)C)C(=N)N1O	3234.7	Semi standard non polar	33892256
Neosaxitoxin,2TMS,isomer #3	C[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(N)=O)N(O)C(=N)N2CCC3(O)O[Si](C)(C)C	3301.2	Semi standard non polar	33892256
Neosaxitoxin,2TMS,isomer #4	C[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2NC(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C	3176.2	Semi standard non polar	33892256
Neosaxitoxin,2TMS,isomer #5	C[Si](C)(C)OC1(O)CCN2C(=N)N(O)[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C)C(N)=N[C@@]321	3121.4	Semi standard non polar	33892256
Neosaxitoxin,2TMS,isomer #6	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N(CCC3(O)O)C(=N)N1O	3339.7	Semi standard non polar	33892256
Neosaxitoxin,2TMS,isomer #7	C[Si](C)(C)N(C(=O)OC[C@H]1[C@@H]2NC(N)=N[C@]23N(CCC3(O)O)C(=N)N1O)[Si](C)(C)C	3251.5	Semi standard non polar	33892256
Neosaxitoxin,2TMS,isomer #8	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N(CCC3(O)O)C(=N)N1O	3131.5	Semi standard non polar	33892256
Neosaxitoxin,2TMS,isomer #9	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O)O	3181.3	Semi standard non polar	33892256
Neosaxitoxin,3TMS,isomer #1	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N)=N[C@]23N(CCC3(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)N1O	3202.8	Semi standard non polar	33892256
Neosaxitoxin,3TMS,isomer #1	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N)=N[C@]23N(CCC3(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)N1O	2771.9	Standard non polar	33892256
Neosaxitoxin,3TMS,isomer #10	C[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(N)=O)N(O)C(=N)N2CCC3(O)O[Si](C)(C)C)N1[Si](C)(C)C	3139.6	Semi standard non polar	33892256
Neosaxitoxin,3TMS,isomer #10	C[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(N)=O)N(O)C(=N)N2CCC3(O)O[Si](C)(C)C)N1[Si](C)(C)C	2795.8	Standard non polar	33892256
Neosaxitoxin,3TMS,isomer #11	C[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	3210.0	Semi standard non polar	33892256
Neosaxitoxin,3TMS,isomer #11	C[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	2740.2	Standard non polar	33892256
Neosaxitoxin,3TMS,isomer #12	C[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C	3032.5	Semi standard non polar	33892256
Neosaxitoxin,3TMS,isomer #12	C[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C	2652.2	Standard non polar	33892256
Neosaxitoxin,3TMS,isomer #13	C[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(O)C(=N)N2CCC3(O)O	3304.3	Semi standard non polar	33892256
Neosaxitoxin,3TMS,isomer #13	C[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(O)C(=N)N2CCC3(O)O	2983.8	Standard non polar	33892256
Neosaxitoxin,3TMS,isomer #14	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N(CCC3(O)O)C(=N)N1O	3167.5	Semi standard non polar	33892256
Neosaxitoxin,3TMS,isomer #14	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N(CCC3(O)O)C(=N)N1O	2821.9	Standard non polar	33892256
Neosaxitoxin,3TMS,isomer #15	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N(CCC3(O)O)C(=N)N1O	3328.2	Semi standard non polar	33892256
Neosaxitoxin,3TMS,isomer #15	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N(CCC3(O)O)C(=N)N1O	2953.1	Standard non polar	33892256
Neosaxitoxin,3TMS,isomer #16	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O	3246.5	Semi standard non polar	33892256
Neosaxitoxin,3TMS,isomer #16	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O	2797.1	Standard non polar	33892256
Neosaxitoxin,3TMS,isomer #17	C[Si](C)(C)N1C(N)=N[C@@]23[C@@H]1[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(O)C(=N)N2CCC3(O)O	3083.5	Semi standard non polar	33892256
Neosaxitoxin,3TMS,isomer #17	C[Si](C)(C)N1C(N)=N[C@@]23[C@@H]1[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(O)C(=N)N2CCC3(O)O	2899.3	Standard non polar	33892256
Neosaxitoxin,3TMS,isomer #18	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O)O	3133.9	Semi standard non polar	33892256
Neosaxitoxin,3TMS,isomer #18	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O)O	2852.7	Standard non polar	33892256
Neosaxitoxin,3TMS,isomer #19	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N1CCC3(O)O	3050.3	Semi standard non polar	33892256
Neosaxitoxin,3TMS,isomer #19	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N1CCC3(O)O	2704.8	Standard non polar	33892256
Neosaxitoxin,3TMS,isomer #2	C[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(N)=O)N(O)C(=N)N2CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3278.2	Semi standard non polar	33892256
Neosaxitoxin,3TMS,isomer #2	C[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(N)=O)N(O)C(=N)N2CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2820.6	Standard non polar	33892256
Neosaxitoxin,3TMS,isomer #20	C[Si](C)(C)N1C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]23[C@@H]1[C@H](COC(N)=O)N(O)C(=N)N2CCC3(O)O	3077.6	Semi standard non polar	33892256
Neosaxitoxin,3TMS,isomer #20	C[Si](C)(C)N1C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]23[C@@H]1[C@H](COC(N)=O)N(O)C(=N)N2CCC3(O)O	2817.9	Standard non polar	33892256
Neosaxitoxin,3TMS,isomer #21	C[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O	3199.4	Semi standard non polar	33892256
Neosaxitoxin,3TMS,isomer #21	C[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O	2890.3	Standard non polar	33892256
Neosaxitoxin,3TMS,isomer #22	C[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O	3061.9	Semi standard non polar	33892256
Neosaxitoxin,3TMS,isomer #22	C[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O	2699.3	Standard non polar	33892256
Neosaxitoxin,3TMS,isomer #3	C[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2NC(N)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3142.9	Semi standard non polar	33892256
Neosaxitoxin,3TMS,isomer #3	C[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2NC(N)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2638.8	Standard non polar	33892256
Neosaxitoxin,3TMS,isomer #4	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N(O)[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C)C(N)=N[C@@]321	3104.3	Semi standard non polar	33892256
Neosaxitoxin,3TMS,isomer #4	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N(O)[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C)C(N)=N[C@@]321	2764.4	Standard non polar	33892256
Neosaxitoxin,3TMS,isomer #5	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N(CCC3(O)O[Si](C)(C)C)C(=N)N1O	3303.5	Semi standard non polar	33892256
Neosaxitoxin,3TMS,isomer #5	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N(CCC3(O)O[Si](C)(C)C)C(=N)N1O	2881.4	Standard non polar	33892256
Neosaxitoxin,3TMS,isomer #6	C[Si](C)(C)OC1(O)CCN2C(=N)N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3NC(N)=N[C@@]321	3191.3	Semi standard non polar	33892256
Neosaxitoxin,3TMS,isomer #6	C[Si](C)(C)OC1(O)CCN2C(=N)N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3NC(N)=N[C@@]321	2894.5	Standard non polar	33892256
Neosaxitoxin,3TMS,isomer #7	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N(CCC3(O)O[Si](C)(C)C)C(=N)N1O	3103.5	Semi standard non polar	33892256
Neosaxitoxin,3TMS,isomer #7	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N(CCC3(O)O[Si](C)(C)C)C(=N)N1O	2787.8	Standard non polar	33892256
Neosaxitoxin,3TMS,isomer #8	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C	3149.2	Semi standard non polar	33892256
Neosaxitoxin,3TMS,isomer #8	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C	2687.4	Standard non polar	33892256
Neosaxitoxin,3TMS,isomer #9	C[Si](C)(C)OC1(O)CCN2C(=N)N(O)[C@@H](COC(N)=O)[C@@H]3NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	3285.7	Semi standard non polar	33892256
Neosaxitoxin,3TMS,isomer #9	C[Si](C)(C)OC1(O)CCN2C(=N)N(O)[C@@H](COC(N)=O)[C@@H]3NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	2925.7	Standard non polar	33892256
Neosaxitoxin,4TMS,isomer #1	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N(CCC3(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)N1O	3270.4	Semi standard non polar	33892256
Neosaxitoxin,4TMS,isomer #1	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N(CCC3(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)N1O	2886.0	Standard non polar	33892256
Neosaxitoxin,4TMS,isomer #10	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N(CCC3(O)O[Si](C)(C)C)C(=N)N1O	3156.7	Semi standard non polar	33892256
Neosaxitoxin,4TMS,isomer #10	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N(CCC3(O)O[Si](C)(C)C)C(=N)N1O	2838.4	Standard non polar	33892256
Neosaxitoxin,4TMS,isomer #11	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N(CCC3(O)O[Si](C)(C)C)C(=N)N1O	3296.0	Semi standard non polar	33892256
Neosaxitoxin,4TMS,isomer #11	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N(CCC3(O)O[Si](C)(C)C)C(=N)N1O	2917.5	Standard non polar	33892256
Neosaxitoxin,4TMS,isomer #12	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	3224.6	Semi standard non polar	33892256
Neosaxitoxin,4TMS,isomer #12	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	2785.1	Standard non polar	33892256
Neosaxitoxin,4TMS,isomer #13	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C	3112.9	Semi standard non polar	33892256
Neosaxitoxin,4TMS,isomer #13	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C	2807.5	Standard non polar	33892256
Neosaxitoxin,4TMS,isomer #14	C[Si](C)(C)OC1(O)CCN2C(=N)N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3N([Si](C)(C)C)C(N)=N[C@@]321	3089.4	Semi standard non polar	33892256
Neosaxitoxin,4TMS,isomer #14	C[Si](C)(C)OC1(O)CCN2C(=N)N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3N([Si](C)(C)C)C(N)=N[C@@]321	2902.7	Standard non polar	33892256
Neosaxitoxin,4TMS,isomer #15	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C	3041.2	Semi standard non polar	33892256
Neosaxitoxin,4TMS,isomer #15	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C	2697.3	Standard non polar	33892256
Neosaxitoxin,4TMS,isomer #16	C[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	3186.6	Semi standard non polar	33892256
Neosaxitoxin,4TMS,isomer #16	C[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	2822.5	Standard non polar	33892256
Neosaxitoxin,4TMS,isomer #17	C[Si](C)(C)OC1(O)CCN2C(=N)N(O)[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	3095.9	Semi standard non polar	33892256
Neosaxitoxin,4TMS,isomer #17	C[Si](C)(C)OC1(O)CCN2C(=N)N(O)[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	2817.7	Standard non polar	33892256
Neosaxitoxin,4TMS,isomer #18	C[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	3064.6	Semi standard non polar	33892256
Neosaxitoxin,4TMS,isomer #18	C[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	2673.8	Standard non polar	33892256
Neosaxitoxin,4TMS,isomer #19	C[Si](C)(C)N(C(=O)OC[C@H]1[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N(CCC3(O)O)C(=N)N1O)[Si](C)(C)C	3270.3	Semi standard non polar	33892256
Neosaxitoxin,4TMS,isomer #19	C[Si](C)(C)N(C(=O)OC[C@H]1[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N(CCC3(O)O)C(=N)N1O)[Si](C)(C)C	3056.1	Standard non polar	33892256
Neosaxitoxin,4TMS,isomer #2	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3NC(N)=N[C@@]321	3159.9	Semi standard non polar	33892256
Neosaxitoxin,4TMS,isomer #2	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3NC(N)=N[C@@]321	2882.7	Standard non polar	33892256
Neosaxitoxin,4TMS,isomer #20	C[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(O)C(=N)N2CCC3(O)O)N1[Si](C)(C)C	3134.8	Semi standard non polar	33892256
Neosaxitoxin,4TMS,isomer #20	C[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(O)C(=N)N2CCC3(O)O)N1[Si](C)(C)C	2925.2	Standard non polar	33892256
Neosaxitoxin,4TMS,isomer #21	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O	3184.4	Semi standard non polar	33892256
Neosaxitoxin,4TMS,isomer #21	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O	2918.1	Standard non polar	33892256
Neosaxitoxin,4TMS,isomer #22	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N(CCC3(O)O)C(=N)N1O	3125.3	Semi standard non polar	33892256
Neosaxitoxin,4TMS,isomer #22	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N(CCC3(O)O)C(=N)N1O	2860.2	Standard non polar	33892256
Neosaxitoxin,4TMS,isomer #23	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O	3078.7	Semi standard non polar	33892256
Neosaxitoxin,4TMS,isomer #23	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O	2754.6	Standard non polar	33892256
Neosaxitoxin,4TMS,isomer #24	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O	3214.6	Semi standard non polar	33892256
Neosaxitoxin,4TMS,isomer #24	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O	2879.5	Standard non polar	33892256
Neosaxitoxin,4TMS,isomer #25	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N1CCC3(O)O	3021.7	Semi standard non polar	33892256
Neosaxitoxin,4TMS,isomer #25	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N1CCC3(O)O	2822.8	Standard non polar	33892256
Neosaxitoxin,4TMS,isomer #26	C[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O	3019.3	Semi standard non polar	33892256
Neosaxitoxin,4TMS,isomer #26	C[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O	2761.5	Standard non polar	33892256
Neosaxitoxin,4TMS,isomer #3	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N(CCC3(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)N1O	3116.6	Semi standard non polar	33892256
Neosaxitoxin,4TMS,isomer #3	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N(CCC3(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)N1O	2806.7	Standard non polar	33892256
Neosaxitoxin,4TMS,isomer #4	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3129.2	Semi standard non polar	33892256
Neosaxitoxin,4TMS,isomer #4	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2696.9	Standard non polar	33892256
Neosaxitoxin,4TMS,isomer #5	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N(O)[C@@H](COC(N)=O)[C@@H]3NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	3279.1	Semi standard non polar	33892256
Neosaxitoxin,4TMS,isomer #5	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N(O)[C@@H](COC(N)=O)[C@@H]3NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	2877.7	Standard non polar	33892256
Neosaxitoxin,4TMS,isomer #6	C[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(N)=O)N(O)C(=N)N2CCC3(O[Si](C)(C)C)O[Si](C)(C)C)N1[Si](C)(C)C	3142.5	Semi standard non polar	33892256
Neosaxitoxin,4TMS,isomer #6	C[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(N)=O)N(O)C(=N)N2CCC3(O[Si](C)(C)C)O[Si](C)(C)C)N1[Si](C)(C)C	2802.4	Standard non polar	33892256
Neosaxitoxin,4TMS,isomer #7	C[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3196.4	Semi standard non polar	33892256
Neosaxitoxin,4TMS,isomer #7	C[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2731.3	Standard non polar	33892256
Neosaxitoxin,4TMS,isomer #8	C[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3041.3	Semi standard non polar	33892256
Neosaxitoxin,4TMS,isomer #8	C[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2634.6	Standard non polar	33892256
Neosaxitoxin,4TMS,isomer #9	C[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(O)C(=N)N2CCC3(O)O[Si](C)(C)C	3251.8	Semi standard non polar	33892256
Neosaxitoxin,4TMS,isomer #9	C[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(O)C(=N)N2CCC3(O)O[Si](C)(C)C	2974.6	Standard non polar	33892256
Neosaxitoxin,5TMS,isomer #1	C[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(O)C(=N)N2CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3243.2	Semi standard non polar	33892256
Neosaxitoxin,5TMS,isomer #1	C[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(O)C(=N)N2CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2969.3	Standard non polar	33892256
Neosaxitoxin,5TMS,isomer #10	C[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3077.4	Semi standard non polar	33892256
Neosaxitoxin,5TMS,isomer #10	C[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2669.0	Standard non polar	33892256
Neosaxitoxin,5TMS,isomer #11	C[Si](C)(C)OC1(O)CCN2C(=N)N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	3262.9	Semi standard non polar	33892256
Neosaxitoxin,5TMS,isomer #11	C[Si](C)(C)OC1(O)CCN2C(=N)N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	3003.6	Standard non polar	33892256
Neosaxitoxin,5TMS,isomer #12	C[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(O)C(=N)N2CCC3(O)O[Si](C)(C)C)N1[Si](C)(C)C	3157.8	Semi standard non polar	33892256
Neosaxitoxin,5TMS,isomer #12	C[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(O)C(=N)N2CCC3(O)O[Si](C)(C)C)N1[Si](C)(C)C	2914.6	Standard non polar	33892256
Neosaxitoxin,5TMS,isomer #13	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	3158.5	Semi standard non polar	33892256
Neosaxitoxin,5TMS,isomer #13	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	2887.1	Standard non polar	33892256
Neosaxitoxin,5TMS,isomer #14	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N(CCC3(O)O[Si](C)(C)C)C(=N)N1O	3150.0	Semi standard non polar	33892256
Neosaxitoxin,5TMS,isomer #14	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N(CCC3(O)O[Si](C)(C)C)C(=N)N1O	2864.4	Standard non polar	33892256
Neosaxitoxin,5TMS,isomer #15	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	3082.9	Semi standard non polar	33892256
Neosaxitoxin,5TMS,isomer #15	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	2753.6	Standard non polar	33892256
Neosaxitoxin,5TMS,isomer #16	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	3204.3	Semi standard non polar	33892256
Neosaxitoxin,5TMS,isomer #16	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	2846.9	Standard non polar	33892256
Neosaxitoxin,5TMS,isomer #17	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C	3038.4	Semi standard non polar	33892256
Neosaxitoxin,5TMS,isomer #17	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C	2799.5	Standard non polar	33892256
Neosaxitoxin,5TMS,isomer #18	C[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	3051.7	Semi standard non polar	33892256
Neosaxitoxin,5TMS,isomer #18	C[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	2728.5	Standard non polar	33892256
Neosaxitoxin,5TMS,isomer #19	C[Si](C)(C)N1C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]23[C@@H]1[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(O)C(=N)N2CCC3(O)O	3141.3	Semi standard non polar	33892256
Neosaxitoxin,5TMS,isomer #19	C[Si](C)(C)N1C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]23[C@@H]1[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(O)C(=N)N2CCC3(O)O	2953.8	Standard non polar	33892256
Neosaxitoxin,5TMS,isomer #2	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N(CCC3(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)N1O	3168.5	Semi standard non polar	33892256
Neosaxitoxin,5TMS,isomer #2	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N(CCC3(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)N1O	2874.0	Standard non polar	33892256
Neosaxitoxin,5TMS,isomer #20	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O	3197.0	Semi standard non polar	33892256
Neosaxitoxin,5TMS,isomer #20	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O	2990.9	Standard non polar	33892256
Neosaxitoxin,5TMS,isomer #21	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O	3073.0	Semi standard non polar	33892256
Neosaxitoxin,5TMS,isomer #21	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O	2855.7	Standard non polar	33892256
Neosaxitoxin,5TMS,isomer #22	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O	3082.8	Semi standard non polar	33892256
Neosaxitoxin,5TMS,isomer #22	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O	2804.0	Standard non polar	33892256
Neosaxitoxin,5TMS,isomer #3	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N(CCC3(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)N1O	3305.9	Semi standard non polar	33892256
Neosaxitoxin,5TMS,isomer #3	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N(CCC3(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)N1O	2910.9	Standard non polar	33892256
Neosaxitoxin,5TMS,isomer #4	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3187.3	Semi standard non polar	33892256
Neosaxitoxin,5TMS,isomer #4	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2805.1	Standard non polar	33892256
Neosaxitoxin,5TMS,isomer #5	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3107.6	Semi standard non polar	33892256
Neosaxitoxin,5TMS,isomer #5	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2799.5	Standard non polar	33892256
Neosaxitoxin,5TMS,isomer #6	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3N([Si](C)(C)C)C(N)=N[C@@]321	3121.1	Semi standard non polar	33892256
Neosaxitoxin,5TMS,isomer #6	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3N([Si](C)(C)C)C(N)=N[C@@]321	2892.0	Standard non polar	33892256
Neosaxitoxin,5TMS,isomer #7	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3064.5	Semi standard non polar	33892256
Neosaxitoxin,5TMS,isomer #7	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2710.7	Standard non polar	33892256
Neosaxitoxin,5TMS,isomer #8	C[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3213.8	Semi standard non polar	33892256
Neosaxitoxin,5TMS,isomer #8	C[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2784.3	Standard non polar	33892256
Neosaxitoxin,5TMS,isomer #9	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N(O)[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	3133.6	Semi standard non polar	33892256
Neosaxitoxin,5TMS,isomer #9	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N(O)[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	2829.9	Standard non polar	33892256
Neosaxitoxin,6TMS,isomer #1	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	3301.9	Semi standard non polar	33892256
Neosaxitoxin,6TMS,isomer #1	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	2990.8	Standard non polar	33892256
Neosaxitoxin,6TMS,isomer #10	C[Si](C)(C)OC1(O)CCN2C(=N)N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	3181.5	Semi standard non polar	33892256
Neosaxitoxin,6TMS,isomer #10	C[Si](C)(C)OC1(O)CCN2C(=N)N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	2956.6	Standard non polar	33892256
Neosaxitoxin,6TMS,isomer #11	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	3110.9	Semi standard non polar	33892256
Neosaxitoxin,6TMS,isomer #11	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	2855.4	Standard non polar	33892256
Neosaxitoxin,6TMS,isomer #12	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	3111.7	Semi standard non polar	33892256
Neosaxitoxin,6TMS,isomer #12	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	2804.8	Standard non polar	33892256
Neosaxitoxin,6TMS,isomer #13	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O	3116.9	Semi standard non polar	33892256
Neosaxitoxin,6TMS,isomer #13	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O	2909.6	Standard non polar	33892256
Neosaxitoxin,6TMS,isomer #2	C[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(O)C(=N)N2CCC3(O[Si](C)(C)C)O[Si](C)(C)C)N1[Si](C)(C)C	3204.9	Semi standard non polar	33892256
Neosaxitoxin,6TMS,isomer #2	C[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(O)C(=N)N2CCC3(O[Si](C)(C)C)O[Si](C)(C)C)N1[Si](C)(C)C	2940.6	Standard non polar	33892256
Neosaxitoxin,6TMS,isomer #3	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3173.7	Semi standard non polar	33892256
Neosaxitoxin,6TMS,isomer #3	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2906.6	Standard non polar	33892256
Neosaxitoxin,6TMS,isomer #4	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N(CCC3(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)N1O	3196.7	Semi standard non polar	33892256
Neosaxitoxin,6TMS,isomer #4	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N(CCC3(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)N1O	2899.3	Standard non polar	33892256
Neosaxitoxin,6TMS,isomer #5	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3121.0	Semi standard non polar	33892256
Neosaxitoxin,6TMS,isomer #5	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2781.2	Standard non polar	33892256
Neosaxitoxin,6TMS,isomer #6	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3231.8	Semi standard non polar	33892256
Neosaxitoxin,6TMS,isomer #6	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2857.5	Standard non polar	33892256
Neosaxitoxin,6TMS,isomer #7	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3099.6	Semi standard non polar	33892256
Neosaxitoxin,6TMS,isomer #7	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2819.7	Standard non polar	33892256
Neosaxitoxin,6TMS,isomer #8	C[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3106.5	Semi standard non polar	33892256
Neosaxitoxin,6TMS,isomer #8	C[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2722.8	Standard non polar	33892256
Neosaxitoxin,6TMS,isomer #9	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	3203.1	Semi standard non polar	33892256
Neosaxitoxin,6TMS,isomer #9	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	2946.8	Standard non polar	33892256
Neosaxitoxin,7TMS,isomer #1	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3246.0	Semi standard non polar	33892256
Neosaxitoxin,7TMS,isomer #1	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2954.1	Standard non polar	33892256
Neosaxitoxin,7TMS,isomer #2	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	3240.4	Semi standard non polar	33892256
Neosaxitoxin,7TMS,isomer #2	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	2994.7	Standard non polar	33892256
Neosaxitoxin,7TMS,isomer #3	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3168.7	Semi standard non polar	33892256
Neosaxitoxin,7TMS,isomer #3	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2884.7	Standard non polar	33892256
Neosaxitoxin,7TMS,isomer #4	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3164.1	Semi standard non polar	33892256
Neosaxitoxin,7TMS,isomer #4	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2834.0	Standard non polar	33892256
Neosaxitoxin,7TMS,isomer #5	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	3160.8	Semi standard non polar	33892256
Neosaxitoxin,7TMS,isomer #5	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	2913.6	Standard non polar	33892256
Neosaxitoxin,8TMS,isomer #1	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3221.4	Semi standard non polar	33892256
Neosaxitoxin,8TMS,isomer #1	C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2952.9	Standard non polar	33892256
Neosaxitoxin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N(O)[C@@H](COC(N)=O)[C@@H]3NC(N)=N[C@@]321	3421.1	Semi standard non polar	33892256
Neosaxitoxin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N)=N[C@]23N(CCC3(O)O)C(=N)N1O	3516.8	Semi standard non polar	33892256
Neosaxitoxin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(N)=O)N(O)C(=N)N2CCC3(O)O	3544.2	Semi standard non polar	33892256
Neosaxitoxin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(N)=N[C@@]23[C@@H]1[C@H](COC(N)=O)N(O)C(=N)N2CCC3(O)O	3379.9	Semi standard non polar	33892256
Neosaxitoxin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2NC(N)=N[C@]23N1CCC3(O)O	3429.6	Semi standard non polar	33892256
Neosaxitoxin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N(O)[C@@H](COC(N)=O)[C@@H]3NC(N)=N[C@@]321	3561.7	Semi standard non polar	33892256
Neosaxitoxin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C1=N[C@@]23[C@@H](N1)[C@H](COC(N)=O)N(O)C(=N)N2CCC3(O)O)[Si](C)(C)C(C)(C)C	3658.5	Semi standard non polar	33892256
Neosaxitoxin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(N)=O)N(O)C(=N)N2CCC3(O)O)N1[Si](C)(C)C(C)(C)C	3548.1	Semi standard non polar	33892256
Neosaxitoxin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2NC(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	3633.5	Semi standard non polar	33892256
Neosaxitoxin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N)=N[C@]23N1CCC3(O)O	3450.8	Semi standard non polar	33892256
Neosaxitoxin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N)=N[C@]23N(CCC3(O)O[Si](C)(C)C(C)(C)C)C(=N)N1O	3655.7	Semi standard non polar	33892256
Neosaxitoxin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(N)=O)N(O)C(=N)N2CCC3(O)O[Si](C)(C)C(C)(C)C	3675.4	Semi standard non polar	33892256
Neosaxitoxin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2NC(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3547.1	Semi standard non polar	33892256
Neosaxitoxin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N(O)[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C(C)(C)C)C(N)=N[C@@]321	3525.5	Semi standard non polar	33892256
Neosaxitoxin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N[Si](C)(C)C(C)(C)C)=N[C@]23N(CCC3(O)O)C(=N)N1O	3779.0	Semi standard non polar	33892256
Neosaxitoxin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)OC[C@H]1[C@@H]2NC(N)=N[C@]23N(CCC3(O)O)C(=N)N1O)[Si](C)(C)C(C)(C)C	3620.5	Semi standard non polar	33892256
Neosaxitoxin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C(C)(C)C)C(N)=N[C@]23N(CCC3(O)O)C(=N)N1O	3584.2	Semi standard non polar	33892256
Neosaxitoxin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O)O	3611.6	Semi standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N)=N[C@]23N(CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=N)N1O	3773.7	Semi standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N)=N[C@]23N(CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=N)N1O	3467.9	Standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(N)=O)N(O)C(=N)N2CCC3(O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3708.1	Semi standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(N)=O)N(O)C(=N)N2CCC3(O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3446.8	Standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2NC(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3748.0	Semi standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2NC(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3405.5	Standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3610.1	Semi standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3359.6	Standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(O)C(=N)N2CCC3(O)O	3860.6	Semi standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(O)C(=N)N2CCC3(O)O	3597.4	Standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N[C@]23N(CCC3(O)O)C(=N)N1O	3762.0	Semi standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N[C@]23N(CCC3(O)O)C(=N)N1O	3412.8	Standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N(CCC3(O)O)C(=N)N1O	3852.3	Semi standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N(CCC3(O)O)C(=N)N1O	3540.5	Standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2NC(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	3810.7	Semi standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2NC(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	3423.2	Standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N1C(N)=N[C@@]23[C@@H]1[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(O)C(=N)N2CCC3(O)O	3699.5	Semi standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N1C(N)=N[C@@]23[C@@H]1[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(O)C(=N)N2CCC3(O)O	3559.9	Standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O)O	3708.1	Semi standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O)O	3551.7	Standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N)=N[C@]23N1CCC3(O)O	3635.6	Semi standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N)=N[C@]23N1CCC3(O)O	3361.0	Standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(N)=O)N(O)C(=N)N2CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3828.4	Semi standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(N)=O)N(O)C(=N)N2CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3501.5	Standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)N1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@]23[C@@H]1[C@H](COC(N)=O)N(O)C(=N)N2CCC3(O)O	3660.1	Semi standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)N1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@]23[C@@H]1[C@H](COC(N)=O)N(O)C(=N)N2CCC3(O)O	3490.7	Standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	3719.6	Semi standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	3524.7	Standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	3622.1	Semi standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	3329.7	Standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2NC(N)=N[C@]23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3670.2	Semi standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2NC(N)=N[C@]23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3360.7	Standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N(O)[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C(C)(C)C)C(N)=N[C@@]321	3681.8	Semi standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N(O)[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C(C)(C)C)C(N)=N[C@@]321	3472.6	Standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N[Si](C)(C)C(C)(C)C)=N[C@]23N(CCC3(O)O[Si](C)(C)C(C)(C)C)C(=N)N1O	3883.2	Semi standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N[Si](C)(C)C(C)(C)C)=N[C@]23N(CCC3(O)O[Si](C)(C)C(C)(C)C)C(=N)N1O	3511.7	Standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N(O)[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]3NC(N)=N[C@@]321	3756.7	Semi standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N(O)[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]3NC(N)=N[C@@]321	3572.0	Standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C(C)(C)C)C(N)=N[C@]23N(CCC3(O)O[Si](C)(C)C(C)(C)C)C(=N)N1O	3726.5	Semi standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C(C)(C)C)C(N)=N[C@]23N(CCC3(O)O[Si](C)(C)C(C)(C)C)C(=N)N1O	3467.5	Standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3727.8	Semi standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3371.1	Standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N(O)[C@@H](COC(N)=O)[C@@H]3NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@]321	3787.9	Semi standard non polar	33892256
Neosaxitoxin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N(O)[C@@H](COC(N)=O)[C@@H]3NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@]321	3560.4	Standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N[Si](C)(C)C(C)(C)C)=N[C@]23N(CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=N)N1O	3983.9	Semi standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N[Si](C)(C)C(C)(C)C)=N[C@]23N(CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=N)N1O	3640.5	Standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N[C@]23N(CCC3(O)O[Si](C)(C)C(C)(C)C)C(=N)N1O	3894.0	Semi standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N[C@]23N(CCC3(O)O[Si](C)(C)C(C)(C)C)C(=N)N1O	3593.8	Standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N(CCC3(O)O[Si](C)(C)C(C)(C)C)C(=N)N1O	3958.8	Semi standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N(CCC3(O)O[Si](C)(C)C(C)(C)C)C(=N)N1O	3657.8	Standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2NC(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3904.2	Semi standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2NC(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3539.0	Standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3845.9	Semi standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3667.2	Standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N(O)[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]3N([Si](C)(C)C(C)(C)C)C(N)=N[C@@]321	3861.0	Semi standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N(O)[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]3N([Si](C)(C)C(C)(C)C)C(N)=N[C@@]321	3740.7	Standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3795.7	Semi standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3504.4	Standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3868.7	Semi standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3603.0	Standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N(O)[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@]321	3830.7	Semi standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N(O)[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@]321	3662.6	Standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3790.7	Semi standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3471.2	Standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)N(C(=O)OC[C@H]1[C@@H]2NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N(CCC3(O)O)C(=N)N1O)[Si](C)(C)C(C)(C)C	3966.3	Semi standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)N(C(=O)OC[C@H]1[C@@H]2NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N(CCC3(O)O)C(=N)N1O)[Si](C)(C)C(C)(C)C	3800.8	Standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N(O)[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]3NC(N)=N[C@@]321	3866.6	Semi standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N(O)[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]3NC(N)=N[C@@]321	3711.1	Standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(O)C(=N)N2CCC3(O)O)N1[Si](C)(C)C(C)(C)C	3888.5	Semi standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(O)C(=N)N2CCC3(O)O)N1[Si](C)(C)C(C)(C)C	3689.8	Standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]2NC(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	3904.7	Semi standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]2NC(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	3719.6	Standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N(CCC3(O)O)C(=N)N1O	3849.4	Semi standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N(CCC3(O)O)C(=N)N1O	3639.4	Standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	3819.3	Semi standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	3493.5	Standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	3896.6	Semi standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	3628.3	Standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N)=N[C@]23N1CCC3(O)O	3789.2	Semi standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N)=N[C@]23N1CCC3(O)O	3674.0	Standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	3766.6	Semi standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	3578.4	Standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C(C)(C)C)C(N)=N[C@]23N(CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=N)N1O	3872.3	Semi standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C(C)(C)C)C(N)=N[C@]23N(CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=N)N1O	3621.6	Standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3821.9	Semi standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3515.5	Standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N(O)[C@@H](COC(N)=O)[C@@H]3NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@]321	3939.3	Semi standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N(O)[C@@H](COC(N)=O)[C@@H]3NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@]321	3672.1	Standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(N)=O)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	3877.9	Semi standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(N)=O)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	3601.7	Standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2NC(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3867.3	Semi standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2NC(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3526.4	Standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N)=N[C@]23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3795.0	Semi standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N)=N[C@]23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3504.9	Standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(O)C(=N)N2CCC3(O)O[Si](C)(C)C(C)(C)C	3954.4	Semi standard non polar	33892256
Neosaxitoxin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(O)C(=N)N2CCC3(O)O[Si](C)(C)C(C)(C)C	3755.2	Standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[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	4059.0	Semi standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[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	3884.7	Standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3923.1	Semi standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3625.0	Standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N(O)[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]3NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@]321	4063.1	Semi standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N(O)[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]3NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@]321	3905.2	Standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[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	4013.0	Semi standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[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	3849.8	Standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]2NC(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3992.4	Semi standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]2NC(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3816.1	Standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N(CCC3(O)O[Si](C)(C)C(C)(C)C)C(=N)N1O	3982.5	Semi standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N(CCC3(O)O[Si](C)(C)C(C)(C)C)C(=N)N1O	3797.8	Standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3930.2	Semi standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3648.5	Standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3986.2	Semi standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3725.6	Standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3962.1	Semi standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3779.5	Standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3919.2	Semi standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3691.8	Standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #19	CC(C)(C)[Si](C)(C)N1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@]23[C@@H]1[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(O)C(=N)N2CCC3(O)O	4025.3	Semi standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #19	CC(C)(C)[Si](C)(C)N1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@]23[C@@H]1[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(O)C(=N)N2CCC3(O)O	3901.5	Standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N[C@]23N(CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=N)N1O	4019.4	Semi standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N[C@]23N(CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=N)N1O	3771.2	Standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #20	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]2NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	4022.9	Semi standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #20	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]2NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	3905.5	Standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	3966.7	Semi standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	3791.2	Standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #22	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	3944.0	Semi standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #22	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	3727.1	Standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N(CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=N)N1O	4065.9	Semi standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N(CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=N)N1O	3792.6	Standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2NC(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3982.1	Semi standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2NC(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3697.9	Standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3945.3	Semi standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3797.2	Standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N(O)[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]3N([Si](C)(C)C(C)(C)C)C(N)=N[C@@]321	4025.2	Semi standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N(O)[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]3N([Si](C)(C)C(C)(C)C)C(N)=N[C@@]321	3876.7	Standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N)=N[C@]23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3933.5	Semi standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N)=N[C@]23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3669.8	Standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3975.0	Semi standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3706.3	Standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N(O)[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@]321	3972.5	Semi standard non polar	33892256
Neosaxitoxin,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N(O)[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@]321	3818.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Neosaxitoxin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0096-9140000000-49e582196e6260905e6c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neosaxitoxin GC-MS (2 TMS) - 70eV, Positive	splash10-0203-9307100000-32ecef9dabe1db875d2d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neosaxitoxin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neosaxitoxin 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 - Neosaxitoxin 10V, Positive-QTOF	splash10-014j-2097000000-103026858f635522d7d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neosaxitoxin 20V, Positive-QTOF	splash10-0a4i-1090000000-e93c9c4dc7c3c7bff5ee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neosaxitoxin 40V, Positive-QTOF	splash10-01ow-9030000000-e8286a0b925b7e932a27	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neosaxitoxin 10V, Negative-QTOF	splash10-0006-9021000000-61bf8db44af3f2f927bb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neosaxitoxin 20V, Negative-QTOF	splash10-0006-9010000000-33abdff812376bc1cfbd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neosaxitoxin 40V, Negative-QTOF	splash10-0006-9010000000-6482e7ebe8b1f3893c91	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neosaxitoxin 10V, Negative-QTOF	splash10-0229-0095000000-57ae5a809376b216fe98	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neosaxitoxin 20V, Negative-QTOF	splash10-03dl-9041000000-3dd167b1ac5a7285d3bd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neosaxitoxin 40V, Negative-QTOF	splash10-0006-8890000000-a2f2433eb1b4292e60f7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neosaxitoxin 10V, Positive-QTOF	splash10-014i-0009000000-2c801797f62113e0c538	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neosaxitoxin 20V, Positive-QTOF	splash10-0aor-0093000000-d7ff61d4b02e97e43972	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neosaxitoxin 40V, Positive-QTOF	splash10-059j-0890000000-69c247f029e5b3fbc834	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

DB12989

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Neosaxitoxin

METLIN ID

Not Available

PubChem Compound

104753

PDB ID

Not Available

ChEBI ID

167561

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

Rodriguez-Navarro AJ, Lagos M, Figueroa C, Garcia C, Recabal P, Silva P, Iglesias V, Lagos N: Potentiation of local anesthetic activity of neosaxitoxin with bupivacaine or epinephrine: development of a long-acting pain blocker. Neurotox Res. 2009 Nov;16(4):408-15. doi: 10.1007/s12640-009-9092-3. Epub 2009 Jul 28. [PubMed:19636660 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Neosaxitoxin (HMDB0029369)

MOL for HMDB0029369 (Neosaxitoxin)

3D MOL for HMDB0029369 (Neosaxitoxin)

3D SDF for HMDB0029369 (Neosaxitoxin)

3D-SDF for HMDB0029369 (Neosaxitoxin)

PDB for HMDB0029369 (Neosaxitoxin)

3D PDB for HMDB0029369 (Neosaxitoxin)

SMILES for HMDB0029369 (Neosaxitoxin)

INCHI for HMDB0029369 (Neosaxitoxin)

Structure for HMDB0029369 (Neosaxitoxin)

3D Structure for HMDB0029369 (Neosaxitoxin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra