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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:25:00 UTC

Update Date

2022-03-07 02:53:48 UTC

HMDB ID

HMDB0033665

Secondary Accession Numbers

HMDB33665

Metabolite Identification

Common Name

N'-Hydroxyneosaxitoxin

Description

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

Structure

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

HMDB0033665
     RDKit          3D
N'-Hydroxyneosaxitoxin
 40 42  0  0  0  0  0  0  0  0999 V2000
    0.5790    3.0806   -1.0137 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0579    2.0887   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109    1.7799    1.0021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348    0.4301    1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217   -0.6078    1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306   -0.0509    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365   -0.9077    0.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -0.5161   -0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0911    0.6181   -1.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2888   -1.3446   -0.7945 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3280   -0.9002   -1.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183   -1.8464    0.4825 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405   -2.8346    0.2880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504   -2.0485    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5222   -3.2688    0.0653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8549   -0.9039   -0.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047   -0.7645   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6441    0.5997   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5647    1.1149    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197    2.4847    0.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8121    0.6729    2.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386    0.3845    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    1.1203   -0.9142 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361    3.2277   -2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811    2.4046    1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6926    0.3927    2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367   -0.8533    2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672    0.9039    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849    0.2064   -0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3653   -2.2779   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2231    0.0366   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311   -3.1473   -0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109   -3.4511   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2052   -0.8002   -1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8425   -1.5839   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6801    1.3188   -1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6453    0.6160    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1905    2.8964    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7601    0.7508    2.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242    0.9795   -1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  3
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23  2  1  0
 22  4  1  0
 22 16  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
 10 30  1  0
 11 31  1  0
 13 32  1  0
 15 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 20 38  1  0
 21 39  1  0
 23 40  1  0
M  END


  Mrv0541 05061307162D          

 23 25  0  0  0  0            999 V2000
    0.3389   -1.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533   -1.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389    0.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389    0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458    1.1809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458   -0.1540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307    0.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7557    0.5135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823    1.3385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678    0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533    1.3385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818    2.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613    2.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742    1.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752    2.2289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678    0.1010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615    1.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389   -2.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533   -2.7865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756   -2.7865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756   -3.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823   -0.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 17 23  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033665

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N7O6/c11-6-13-5-4(3-23-8(18)15-21)17(22)7(12)16-2-1-9(19,20)10(5,16)14-6/h4-5,12,19-22H,1-3H2,(H,15,18)(H3,11,13,14)

> <INCHI_KEY>
YBDAUZJLBCGWOB-UHFFFAOYSA-N

> <FORMULA>
C10H17N7O6

> <MOLECULAR_WEIGHT>
331.2853

> <EXACT_MASS>
331.124031311

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
29.71880639761251

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methyl N-hydroxycarbamate

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-2.9096017428023258

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
10.817031958613981

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.579401438923334

> <JCHEM_PKA_STRONGEST_BASIC>
9.983780044726934

> <JCHEM_POLAR_SURFACE_AREA>
197.48999999999998

> <JCHEM_REFRACTIVITY>
91.9516

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{5,10,10-trihydroxy-2,6-diimino-hexahydropyrrolo[1,2-c]purin-4-yl}methyl N-hydroxycarbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033665
     RDKit          3D
N'-Hydroxyneosaxitoxin
 40 42  0  0  0  0  0  0  0  0999 V2000
    0.5790    3.0806   -1.0137 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0579    2.0887   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109    1.7799    1.0021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348    0.4301    1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217   -0.6078    1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306   -0.0509    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365   -0.9077    0.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -0.5161   -0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0911    0.6181   -1.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2888   -1.3446   -0.7945 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3280   -0.9002   -1.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183   -1.8464    0.4825 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405   -2.8346    0.2880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504   -2.0485    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5222   -3.2688    0.0653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8549   -0.9039   -0.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047   -0.7645   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6441    0.5997   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5647    1.1149    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197    2.4847    0.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8121    0.6729    2.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386    0.3845    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    1.1203   -0.9142 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361    3.2277   -2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811    2.4046    1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6926    0.3927    2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367   -0.8533    2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672    0.9039    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849    0.2064   -0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3653   -2.2779   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2231    0.0366   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311   -3.1473   -0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109   -3.4511   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2052   -0.8002   -1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8425   -1.5839   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6801    1.3188   -1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6453    0.6160    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1905    2.8964    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7601    0.7508    2.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242    0.9795   -1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  3
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23  2  1  0
 22  4  1  0
 22 16  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
 10 30  1  0
 11 31  1  0
 13 32  1  0
 15 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 20 38  1  0
 21 39  1  0
 23 40  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  O   UNK     0       0.633  -2.891   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.966  -2.121   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.966  -0.581   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.633   0.189   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.633   1.729   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.832   2.204   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      -0.832  -0.287   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.737   0.959   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -3.277   0.959   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       4.634   2.499   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       3.300   1.729   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.966   2.499   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.646   4.005   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.114   4.166   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.512   2.759   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.447   4.161   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       3.300   0.189   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0      -1.981   3.219   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.633  -4.431   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.966  -5.201   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      -0.701  -5.201   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      -0.701  -6.741   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.634  -0.581   0.000  0.00  0.00           O+0
CONECT    1    2   19                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   17                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6   12   15                                             
CONECT    6    5    8                                                       
CONECT    7    4    8                                                       
CONECT    8    6    7    9                                                  
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11   10   12   17                                                  
CONECT   12    5   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15    5   14   16   18                                             
CONECT   16   15                                                            
CONECT   17    3   11   23                                                  
CONECT   18   15                                                            
CONECT   19    1   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23   17                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0033665
HETATM    1  N1  UNL     1       0.579   3.081  -1.014  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.058   2.089  -0.376  1.00  0.00           C  
HETATM    3  N2  UNL     1       0.311   1.780   1.002  1.00  0.00           N  
HETATM    4  C2  UNL     1      -0.235   0.430   1.214  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.822  -0.608   1.036  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.931  -0.051   0.208  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.037  -0.908   0.096  1.00  0.00           O  
HETATM    8  C5  UNL     1       4.129  -0.516  -0.641  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.091   0.618  -1.196  1.00  0.00           O  
HETATM   10  N3  UNL     1       5.289  -1.345  -0.795  1.00  0.00           N  
HETATM   11  O3  UNL     1       6.328  -0.900  -1.532  1.00  0.00           O  
HETATM   12  N4  UNL     1       0.318  -1.846   0.483  1.00  0.00           N  
HETATM   13  O4  UNL     1       1.240  -2.835   0.288  1.00  0.00           O  
HETATM   14  C6  UNL     1      -1.050  -2.049   0.152  1.00  0.00           C  
HETATM   15  N5  UNL     1      -1.522  -3.269   0.065  1.00  0.00           N  
HETATM   16  N6  UNL     1      -1.855  -0.904  -0.073  1.00  0.00           N  
HETATM   17  C7  UNL     1      -3.205  -0.764  -0.585  1.00  0.00           C  
HETATM   18  C8  UNL     1      -3.644   0.600  -0.164  1.00  0.00           C  
HETATM   19  C9  UNL     1      -2.565   1.115   0.766  1.00  0.00           C  
HETATM   20  O5  UNL     1      -2.420   2.485   0.707  1.00  0.00           O  
HETATM   21  O6  UNL     1      -2.812   0.673   2.082  1.00  0.00           O  
HETATM   22  C10 UNL     1      -1.339   0.385   0.225  1.00  0.00           C  
HETATM   23  N7  UNL     1      -0.860   1.120  -0.914  1.00  0.00           N  
HETATM   24  H1  UNL     1       0.336   3.228  -2.018  1.00  0.00           H  
HETATM   25  H2  UNL     1       0.781   2.405   1.670  1.00  0.00           H  
HETATM   26  H3  UNL     1      -0.693   0.393   2.245  1.00  0.00           H  
HETATM   27  H4  UNL     1       1.237  -0.853   2.038  1.00  0.00           H  
HETATM   28  H5  UNL     1       2.267   0.904   0.707  1.00  0.00           H  
HETATM   29  H6  UNL     1       1.585   0.206  -0.828  1.00  0.00           H  
HETATM   30  H7  UNL     1       5.365  -2.278  -0.361  1.00  0.00           H  
HETATM   31  H8  UNL     1       6.223   0.037  -1.823  1.00  0.00           H  
HETATM   32  H9  UNL     1       1.231  -3.147  -0.669  1.00  0.00           H  
HETATM   33  H10 UNL     1      -2.511  -3.451  -0.173  1.00  0.00           H  
HETATM   34  H11 UNL     1      -3.205  -0.800  -1.715  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.843  -1.584  -0.194  1.00  0.00           H  
HETATM   36  H13 UNL     1      -3.680   1.319  -1.026  1.00  0.00           H  
HETATM   37  H14 UNL     1      -4.645   0.616   0.312  1.00  0.00           H  
HETATM   38  H15 UNL     1      -2.191   2.896   1.587  1.00  0.00           H  
HETATM   39  H16 UNL     1      -3.760   0.751   2.321  1.00  0.00           H  
HETATM   40  H17 UNL     1      -1.124   0.979  -1.923  1.00  0.00           H  
CONECT    1    2    2   24
CONECT    2    3   23
CONECT    3    4   25
CONECT    4    5   22   26
CONECT    5    6   12   27
CONECT    6    7   28   29
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   30
CONECT   11   31
CONECT   12   13   14
CONECT   13   32
CONECT   14   15   15   16
CONECT   15   33
CONECT   16   17   22
CONECT   17   18   34   35
CONECT   18   19   36   37
CONECT   19   20   21   22
CONECT   20   38
CONECT   21   39
CONECT   22   23
CONECT   23   40
END

HMDB0033665
     RDKit          3D
N'-Hydroxyneosaxitoxin
 40 42  0  0  0  0  0  0  0  0999 V2000
    0.5790    3.0806   -1.0137 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0579    2.0887   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109    1.7799    1.0021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348    0.4301    1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217   -0.6078    1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306   -0.0509    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365   -0.9077    0.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -0.5161   -0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0911    0.6181   -1.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2888   -1.3446   -0.7945 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3280   -0.9002   -1.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183   -1.8464    0.4825 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405   -2.8346    0.2880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504   -2.0485    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5222   -3.2688    0.0653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8549   -0.9039   -0.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047   -0.7645   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6441    0.5997   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5647    1.1149    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197    2.4847    0.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8121    0.6729    2.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386    0.3845    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    1.1203   -0.9142 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361    3.2277   -2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811    2.4046    1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6926    0.3927    2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367   -0.8533    2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672    0.9039    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849    0.2064   -0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3653   -2.2779   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2231    0.0366   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311   -3.1473   -0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109   -3.4511   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2052   -0.8002   -1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8425   -1.5839   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6801    1.3188   -1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6453    0.6160    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1905    2.8964    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7601    0.7508    2.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242    0.9795   -1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  3
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23  2  1  0
 22  4  1  0
 22 16  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
 10 30  1  0
 11 31  1  0
 13 32  1  0
 15 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 20 38  1  0
 21 39  1  0
 23 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
({5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methoxy)carboximidate	HMDB

Chemical Formula

C₁₀H₁₇N₇O₆

Average Molecular Weight

331.2853

Monoisotopic Molecular Weight

331.124031311

IUPAC Name

{5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methyl N-hydroxycarbamate

Traditional Name

{5,10,10-trihydroxy-2,6-diimino-hexahydropyrrolo[1,2-c]purin-4-yl}methyl N-hydroxycarbamate

CAS Registry Number

153856-78-1

SMILES

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

InChI Identifier

InChI=1S/C10H17N7O6/c11-6-13-5-4(3-23-8(18)15-21)17(22)7(12)16-2-1-9(19,20)10(5,16)14-6/h4-5,12,19-22H,1-3H2,(H,15,18)(H3,11,13,14)

InChI Key

YBDAUZJLBCGWOB-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Saxitoxins, gonyautoxins, and derivatives

Sub Class

Not Available

Direct Parent

Saxitoxins, gonyautoxins, and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033665)
Cytoplasm (HMDB: HMDB0033665)

Source

Exogenous

Food

Food (HMDB: HMDB0033665)

Endogenous

Plant

Plant (HMDB: HMDB0033665)

Not Available

Nutrient (HMDB: HMDB0033665)

Environmental role

Environmental contaminant (HMDB: HMDB0033665)

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	2.22 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-2.9	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	8.58	ChemAxon
pKa (Strongest Basic)	9.98	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	197.49 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	91.95 m³·mol⁻¹	ChemAxon
Polarizability	29.72 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	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]+	172.177	31661259
DarkChem	[M-H]-	170.734	31661259
DeepCCS	[M-2H]-	195.196	30932474
DeepCCS	[M+Na]+	170.389	30932474
AllCCS	[M+H]+	172.0	32859911
AllCCS	[M+H-H2O]+	168.9	32859911
AllCCS	[M+NH4]+	174.9	32859911
AllCCS	[M+Na]+	175.7	32859911
AllCCS	[M-H]-	172.1	32859911
AllCCS	[M+Na-2H]-	171.5	32859911
AllCCS	[M+HCOO]-	170.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N'-Hydroxyneosaxitoxin	ONC(=O)OCC1C2NC(=N)NC22N(CCC2(O)O)C(=N)N1O	5426.7	Standard polar	33892256
N'-Hydroxyneosaxitoxin	ONC(=O)OCC1C2NC(=N)NC22N(CCC2(O)O)C(=N)N1O	3262.1	Standard non polar	33892256
N'-Hydroxyneosaxitoxin	ONC(=O)OCC1C2NC(=N)NC22N(CCC2(O)O)C(=N)N1O	3661.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N'-Hydroxyneosaxitoxin,1TMS,isomer #1	C[Si](C)(C)OC1(O)CCN2C(=N)N(O)C(COC(=O)NO)C3NC(=N)NC321	3556.0	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,1TMS,isomer #2	C[Si](C)(C)N(O)C(=O)OCC1C2NC(=N)NC23N(CCC3(O)O)C(=N)N1O	3538.5	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,1TMS,isomer #3	C[Si](C)(C)N1C(=N)NC23C1C(COC(=O)NO)N(O)C(=N)N2CCC3(O)O	3450.6	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,1TMS,isomer #4	C[Si](C)(C)N=C1NC2C(COC(=O)NO)N(O)C(=N)N3CCC(O)(O)C23N1	3592.8	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,1TMS,isomer #5	C[Si](C)(C)N1C(=N)NC2C(COC(=O)NO)N(O)C(=N)N3CCC(O)(O)C231	3502.2	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,1TMS,isomer #6	C[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2NC(=N)NC23N1CCC3(O)O	3555.4	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,2TMS,isomer #1	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N(O)C(COC(=O)NO)C3NC(=N)NC321	3475.3	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,2TMS,isomer #10	C[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C)C2NC(=N)NC23N1CCC3(O)O	3436.6	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,2TMS,isomer #11	C[Si](C)(C)N=C1NC23C(C(COC(=O)NO)N(O)C(=N)N2CCC3(O)O)N1[Si](C)(C)C	3335.4	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,2TMS,isomer #12	C[Si](C)(C)N1C(=N)N([Si](C)(C)C)C23C1C(COC(=O)NO)N(O)C(=N)N2CCC3(O)O	3234.1	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,2TMS,isomer #13	C[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2N([Si](C)(C)C)C(=N)NC23N1CCC3(O)O	3374.8	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,2TMS,isomer #14	C[Si](C)(C)N=C1NC2C(COC(=O)NO)N(O)C(=N[Si](C)(C)C)N3CCC(O)(O)C23N1	3483.7	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,2TMS,isomer #15	C[Si](C)(C)N=C1NC2C(COC(=O)NO)N(O)C(=N)N3CCC(O)(O)C23N1[Si](C)(C)C	3395.4	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,2TMS,isomer #16	C[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2NC(=N)N([Si](C)(C)C)C23N1CCC3(O)O	3394.3	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,2TMS,isomer #2	C[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2NC(=N)NC23N1CCC3(O)O[Si](C)(C)C	3478.2	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,2TMS,isomer #3	C[Si](C)(C)OC1(O)CCN2C(=N)N(O)C(COC(=O)N(O)[Si](C)(C)C)C3NC(=N)NC321	3462.9	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,2TMS,isomer #4	C[Si](C)(C)OC1(O)CCN2C(=N)N(O)C(COC(=O)NO)C3N([Si](C)(C)C)C(=N)NC321	3390.3	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,2TMS,isomer #5	C[Si](C)(C)N=C1NC2C(COC(=O)NO)N(O)C(=N)N3CCC(O)(O[Si](C)(C)C)C23N1	3501.1	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,2TMS,isomer #6	C[Si](C)(C)OC1(O)CCN2C(=N)N(O)C(COC(=O)NO)C3NC(=N)N([Si](C)(C)C)C321	3438.6	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,2TMS,isomer #7	C[Si](C)(C)N(O)C(=O)OCC1C2N([Si](C)(C)C)C(=N)NC23N(CCC3(O)O)C(=N)N1O	3359.7	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,2TMS,isomer #8	C[Si](C)(C)N=C1NC2C(COC(=O)N(O)[Si](C)(C)C)N(O)C(=N)N3CCC(O)(O)C23N1	3467.4	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,2TMS,isomer #9	C[Si](C)(C)N(O)C(=O)OCC1C2NC(=N)N([Si](C)(C)C)C23N(CCC3(O)O)C(=N)N1O	3385.2	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #1	C[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2NC(=N)NC23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3390.1	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #1	C[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2NC(=N)NC23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2871.1	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #10	C[Si](C)(C)OC1(O)CCN2C(=N)N(O)C(COC(=O)N(O)[Si](C)(C)C)C3N([Si](C)(C)C)C(=N)NC321	3276.8	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #10	C[Si](C)(C)OC1(O)CCN2C(=N)N(O)C(COC(=O)N(O)[Si](C)(C)C)C3N([Si](C)(C)C)C(=N)NC321	3025.6	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #11	C[Si](C)(C)N=C1NC2C(COC(=O)N(O)[Si](C)(C)C)N(O)C(=N)N3CCC(O)(O[Si](C)(C)C)C23N1	3377.7	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #11	C[Si](C)(C)N=C1NC2C(COC(=O)N(O)[Si](C)(C)C)N(O)C(=N)N3CCC(O)(O[Si](C)(C)C)C23N1	2991.1	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #12	C[Si](C)(C)OC1(O)CCN2C(=N)N(O)C(COC(=O)N(O)[Si](C)(C)C)C3NC(=N)N([Si](C)(C)C)C321	3319.9	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #12	C[Si](C)(C)OC1(O)CCN2C(=N)N(O)C(COC(=O)N(O)[Si](C)(C)C)C3NC(=N)N([Si](C)(C)C)C321	3046.0	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #13	C[Si](C)(C)N=C1NC23C(C(COC(=O)NO)N(O)C(=N)N2CCC3(O)O[Si](C)(C)C)N1[Si](C)(C)C	3285.1	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #13	C[Si](C)(C)N=C1NC23C(C(COC(=O)NO)N(O)C(=N)N2CCC3(O)O[Si](C)(C)C)N1[Si](C)(C)C	3036.7	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #14	C[Si](C)(C)OC1(O)CCN2C(=N)N(O)C(COC(=O)NO)C3N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C321	3191.4	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #14	C[Si](C)(C)OC1(O)CCN2C(=N)N(O)C(COC(=O)NO)C3N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C321	3079.6	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #15	C[Si](C)(C)N=C1NC2C(COC(=O)NO)N(O)C(=N)N3CCC(O)(O[Si](C)(C)C)C23N1[Si](C)(C)C	3354.8	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #15	C[Si](C)(C)N=C1NC2C(COC(=O)NO)N(O)C(=N)N3CCC(O)(O[Si](C)(C)C)C23N1[Si](C)(C)C	3058.7	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #16	C[Si](C)(C)N=C1NC23C(C(COC(=O)N(O)[Si](C)(C)C)N(O)C(=N)N2CCC3(O)O)N1[Si](C)(C)C	3238.4	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #16	C[Si](C)(C)N=C1NC23C(C(COC(=O)N(O)[Si](C)(C)C)N(O)C(=N)N2CCC3(O)O)N1[Si](C)(C)C	3056.2	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #17	C[Si](C)(C)N(O)C(=O)OCC1C2N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C23N(CCC3(O)O)C(=N)N1O	3140.0	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #17	C[Si](C)(C)N(O)C(=O)OCC1C2N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C23N(CCC3(O)O)C(=N)N1O	3072.0	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #18	C[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C)C2N([Si](C)(C)C)C(=N)NC23N1CCC3(O)O	3239.3	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #18	C[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C)C2N([Si](C)(C)C)C(=N)NC23N1CCC3(O)O	3036.3	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #19	C[Si](C)(C)N=C1NC2C(COC(=O)N(O)[Si](C)(C)C)N(O)C(=N[Si](C)(C)C)N3CCC(O)(O)C23N1	3346.4	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #19	C[Si](C)(C)N=C1NC2C(COC(=O)N(O)[Si](C)(C)C)N(O)C(=N[Si](C)(C)C)N3CCC(O)(O)C23N1	2962.3	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #2	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N(O)C(COC(=O)N(O)[Si](C)(C)C)C3NC(=N)NC321	3378.2	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #2	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N(O)C(COC(=O)N(O)[Si](C)(C)C)C3NC(=N)NC321	2912.4	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #20	C[Si](C)(C)N=C1NC2C(COC(=O)N(O)[Si](C)(C)C)N(O)C(=N)N3CCC(O)(O)C23N1[Si](C)(C)C	3264.6	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #20	C[Si](C)(C)N=C1NC2C(COC(=O)N(O)[Si](C)(C)C)N(O)C(=N)N3CCC(O)(O)C23N1[Si](C)(C)C	3057.6	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #21	C[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C)C2NC(=N)N([Si](C)(C)C)C23N1CCC3(O)O	3247.1	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #21	C[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C)C2NC(=N)N([Si](C)(C)C)C23N1CCC3(O)O	3043.5	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #22	C[Si](C)(C)N=C1N([Si](C)(C)C)C2C(COC(=O)NO)N(O)C(=N)N3CCC(O)(O)C23N1[Si](C)(C)C	3137.0	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #22	C[Si](C)(C)N=C1N([Si](C)(C)C)C2C(COC(=O)NO)N(O)C(=N)N3CCC(O)(O)C23N1[Si](C)(C)C	2951.0	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #23	C[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)NC23N1CCC3(O)O	3269.1	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #23	C[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)NC23N1CCC3(O)O	2992.7	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #24	C[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C23N1CCC3(O)O	3126.7	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #24	C[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C23N1CCC3(O)O	3077.0	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #25	C[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2NC(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O)O	3286.6	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #25	C[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2NC(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O)O	3024.5	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #3	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N(O)C(COC(=O)NO)C3N([Si](C)(C)C)C(=N)NC321	3310.3	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #3	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N(O)C(COC(=O)NO)C3N([Si](C)(C)C)C(=N)NC321	2992.8	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #4	C[Si](C)(C)N=C1NC2C(COC(=O)NO)N(O)C(=N)N3CCC(O[Si](C)(C)C)(O[Si](C)(C)C)C23N1	3413.6	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #4	C[Si](C)(C)N=C1NC2C(COC(=O)NO)N(O)C(=N)N3CCC(O[Si](C)(C)C)(O[Si](C)(C)C)C23N1	2962.8	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #5	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N(O)C(COC(=O)NO)C3NC(=N)N([Si](C)(C)C)C321	3371.7	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #5	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N(O)C(COC(=O)NO)C3NC(=N)N([Si](C)(C)C)C321	3014.9	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #6	C[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C)C2NC(=N)NC23N1CCC3(O)O[Si](C)(C)C	3341.2	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #6	C[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C)C2NC(=N)NC23N1CCC3(O)O[Si](C)(C)C	2901.6	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #7	C[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2N([Si](C)(C)C)C(=N)NC23N1CCC3(O)O[Si](C)(C)C	3300.1	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #7	C[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2N([Si](C)(C)C)C(=N)NC23N1CCC3(O)O[Si](C)(C)C	2988.2	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #8	C[Si](C)(C)N=C1NC2C(COC(=O)NO)N(O)C(=N[Si](C)(C)C)N3CCC(O)(O[Si](C)(C)C)C23N1	3385.3	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #8	C[Si](C)(C)N=C1NC2C(COC(=O)NO)N(O)C(=N[Si](C)(C)C)N3CCC(O)(O[Si](C)(C)C)C23N1	2914.0	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #9	C[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2NC(=N)N([Si](C)(C)C)C23N1CCC3(O)O[Si](C)(C)C	3332.5	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TMS,isomer #9	C[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2NC(=N)N([Si](C)(C)C)C23N1CCC3(O)O[Si](C)(C)C	3017.9	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #1	C[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C)C2NC(=N)NC23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3264.6	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #1	C[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C)C2NC(=N)NC23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2890.0	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #10	C[Si](C)(C)N=C1NC2C(COC(=O)NO)N(O)C(=N)N3CCC(O[Si](C)(C)C)(O[Si](C)(C)C)C23N1[Si](C)(C)C	3285.2	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #10	C[Si](C)(C)N=C1NC2C(COC(=O)NO)N(O)C(=N)N3CCC(O[Si](C)(C)C)(O[Si](C)(C)C)C23N1[Si](C)(C)C	3043.4	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #11	C[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C)C2N([Si](C)(C)C)C(=N)NC23N1CCC3(O)O[Si](C)(C)C	3182.5	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #11	C[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C)C2N([Si](C)(C)C)C(=N)NC23N1CCC3(O)O[Si](C)(C)C	3027.5	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #12	C[Si](C)(C)N=C1NC2C(COC(=O)N(O)[Si](C)(C)C)N(O)C(=N[Si](C)(C)C)N3CCC(O)(O[Si](C)(C)C)C23N1	3254.3	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #12	C[Si](C)(C)N=C1NC2C(COC(=O)N(O)[Si](C)(C)C)N(O)C(=N[Si](C)(C)C)N3CCC(O)(O[Si](C)(C)C)C23N1	2947.3	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #13	C[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C)C2NC(=N)N([Si](C)(C)C)C23N1CCC3(O)O[Si](C)(C)C	3187.8	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #13	C[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C)C2NC(=N)N([Si](C)(C)C)C23N1CCC3(O)O[Si](C)(C)C	3042.9	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #14	C[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)NC23N1CCC3(O)O[Si](C)(C)C	3216.8	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #14	C[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)NC23N1CCC3(O)O[Si](C)(C)C	2990.8	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #15	C[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C23N1CCC3(O)O[Si](C)(C)C	3114.9	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #15	C[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C23N1CCC3(O)O[Si](C)(C)C	3107.6	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #16	C[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2NC(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O)O[Si](C)(C)C	3220.5	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #16	C[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2NC(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O)O[Si](C)(C)C	3023.8	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #17	C[Si](C)(C)N=C1NC23C(C(COC(=O)N(O)[Si](C)(C)C)N(O)C(=N)N2CCC3(O)O[Si](C)(C)C)N1[Si](C)(C)C	3190.5	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #17	C[Si](C)(C)N=C1NC23C(C(COC(=O)N(O)[Si](C)(C)C)N(O)C(=N)N2CCC3(O)O[Si](C)(C)C)N1[Si](C)(C)C	3054.2	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #18	C[Si](C)(C)OC1(O)CCN2C(=N)N(O)C(COC(=O)N(O)[Si](C)(C)C)C3N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C321	3141.6	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #18	C[Si](C)(C)OC1(O)CCN2C(=N)N(O)C(COC(=O)N(O)[Si](C)(C)C)C3N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C321	3132.1	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #19	C[Si](C)(C)N=C1NC2C(COC(=O)N(O)[Si](C)(C)C)N(O)C(=N)N3CCC(O)(O[Si](C)(C)C)C23N1[Si](C)(C)C	3207.8	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #19	C[Si](C)(C)N=C1NC2C(COC(=O)N(O)[Si](C)(C)C)N(O)C(=N)N3CCC(O)(O[Si](C)(C)C)C23N1[Si](C)(C)C	3071.3	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #2	C[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2N([Si](C)(C)C)C(=N)NC23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3234.2	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #2	C[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2N([Si](C)(C)C)C(=N)NC23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2996.7	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #20	C[Si](C)(C)N=C1N([Si](C)(C)C)C2C(COC(=O)NO)N(O)C(=N)N3CCC(O)(O[Si](C)(C)C)C23N1[Si](C)(C)C	3138.5	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #20	C[Si](C)(C)N=C1N([Si](C)(C)C)C2C(COC(=O)NO)N(O)C(=N)N3CCC(O)(O[Si](C)(C)C)C23N1[Si](C)(C)C	2974.9	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #21	C[Si](C)(C)N=C1N([Si](C)(C)C)C2C(COC(=O)N(O)[Si](C)(C)C)N(O)C(=N)N3CCC(O)(O)C23N1[Si](C)(C)C	3085.8	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #21	C[Si](C)(C)N=C1N([Si](C)(C)C)C2C(COC(=O)N(O)[Si](C)(C)C)N(O)C(=N)N3CCC(O)(O)C23N1[Si](C)(C)C	3003.1	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #22	C[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)NC23N1CCC3(O)O	3173.6	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #22	C[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)NC23N1CCC3(O)O	3040.4	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #23	C[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C)C2N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C23N1CCC3(O)O	3058.1	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #23	C[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C)C2N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C23N1CCC3(O)O	3130.9	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #24	C[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C)C2NC(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O)O	3139.8	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #24	C[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C)C2NC(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O)O	3068.1	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #25	C[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O)O	3064.1	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #25	C[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O)O	2978.7	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #3	C[Si](C)(C)N=C1NC2C(COC(=O)NO)N(O)C(=N[Si](C)(C)C)N3CCC(O[Si](C)(C)C)(O[Si](C)(C)C)C23N1	3312.6	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #3	C[Si](C)(C)N=C1NC2C(COC(=O)NO)N(O)C(=N[Si](C)(C)C)N3CCC(O[Si](C)(C)C)(O[Si](C)(C)C)C23N1	2928.6	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #4	C[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2NC(=N)N([Si](C)(C)C)C23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3264.4	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #4	C[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2NC(=N)N([Si](C)(C)C)C23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3022.9	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #5	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N(O)C(COC(=O)N(O)[Si](C)(C)C)C3N([Si](C)(C)C)C(=N)NC321	3243.1	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #5	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N(O)C(COC(=O)N(O)[Si](C)(C)C)C3N([Si](C)(C)C)C(=N)NC321	3045.3	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #6	C[Si](C)(C)N=C1NC2C(COC(=O)N(O)[Si](C)(C)C)N(O)C(=N)N3CCC(O[Si](C)(C)C)(O[Si](C)(C)C)C23N1	3306.0	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #6	C[Si](C)(C)N=C1NC2C(COC(=O)N(O)[Si](C)(C)C)N(O)C(=N)N3CCC(O[Si](C)(C)C)(O[Si](C)(C)C)C23N1	2986.0	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #7	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N(O)C(COC(=O)N(O)[Si](C)(C)C)C3NC(=N)N([Si](C)(C)C)C321	3267.1	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #7	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N(O)C(COC(=O)N(O)[Si](C)(C)C)C3NC(=N)N([Si](C)(C)C)C321	3064.5	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #8	C[Si](C)(C)N=C1NC23C(C(COC(=O)NO)N(O)C(=N)N2CCC3(O[Si](C)(C)C)O[Si](C)(C)C)N1[Si](C)(C)C	3247.5	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #8	C[Si](C)(C)N=C1NC23C(C(COC(=O)NO)N(O)C(=N)N2CCC3(O[Si](C)(C)C)O[Si](C)(C)C)N1[Si](C)(C)C	3030.8	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #9	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N(O)C(COC(=O)NO)C3N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C321	3184.6	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TMS,isomer #9	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N(O)C(COC(=O)NO)C3N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C321	3109.9	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,5TMS,isomer #1	C[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C)C2N([Si](C)(C)C)C(=N)NC23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3175.9	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,5TMS,isomer #1	C[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C)C2N([Si](C)(C)C)C(=N)NC23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3020.0	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,5TMS,isomer #10	C[Si](C)(C)N=C1N([Si](C)(C)C)C2C(COC(=O)NO)N(O)C(=N)N3CCC(O[Si](C)(C)C)(O[Si](C)(C)C)C23N1[Si](C)(C)C	3163.6	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,5TMS,isomer #10	C[Si](C)(C)N=C1N([Si](C)(C)C)C2C(COC(=O)NO)N(O)C(=N)N3CCC(O[Si](C)(C)C)(O[Si](C)(C)C)C23N1[Si](C)(C)C	2965.1	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,5TMS,isomer #11	C[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)NC23N1CCC3(O)O[Si](C)(C)C	3141.5	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,5TMS,isomer #11	C[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)NC23N1CCC3(O)O[Si](C)(C)C	3032.4	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,5TMS,isomer #12	C[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C)C2N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C23N1CCC3(O)O[Si](C)(C)C	3078.2	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,5TMS,isomer #12	C[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C)C2N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C23N1CCC3(O)O[Si](C)(C)C	3133.2	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,5TMS,isomer #13	C[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C)C2NC(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O)O[Si](C)(C)C	3126.2	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,5TMS,isomer #13	C[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C)C2NC(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O)O[Si](C)(C)C	3046.6	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,5TMS,isomer #14	C[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O)O[Si](C)(C)C	3088.7	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,5TMS,isomer #14	C[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O)O[Si](C)(C)C	2951.4	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,5TMS,isomer #15	C[Si](C)(C)N=C1N([Si](C)(C)C)C2C(COC(=O)N(O)[Si](C)(C)C)N(O)C(=N)N3CCC(O)(O[Si](C)(C)C)C23N1[Si](C)(C)C	3105.7	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,5TMS,isomer #15	C[Si](C)(C)N=C1N([Si](C)(C)C)C2C(COC(=O)N(O)[Si](C)(C)C)N(O)C(=N)N3CCC(O)(O[Si](C)(C)C)C23N1[Si](C)(C)C	3004.7	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,5TMS,isomer #16	C[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O)O	3025.9	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,5TMS,isomer #16	C[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O)O	3013.5	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,5TMS,isomer #2	C[Si](C)(C)N=C1NC2C(COC(=O)N(O)[Si](C)(C)C)N(O)C(=N[Si](C)(C)C)N3CCC(O[Si](C)(C)C)(O[Si](C)(C)C)C23N1	3197.9	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,5TMS,isomer #2	C[Si](C)(C)N=C1NC2C(COC(=O)N(O)[Si](C)(C)C)N(O)C(=N[Si](C)(C)C)N3CCC(O[Si](C)(C)C)(O[Si](C)(C)C)C23N1	2947.2	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,5TMS,isomer #3	C[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C)C2NC(=N)N([Si](C)(C)C)C23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3177.8	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,5TMS,isomer #3	C[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C)C2NC(=N)N([Si](C)(C)C)C23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3024.8	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,5TMS,isomer #4	C[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)NC23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3191.6	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,5TMS,isomer #4	C[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)NC23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3000.7	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,5TMS,isomer #5	C[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3131.8	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,5TMS,isomer #5	C[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3111.0	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,5TMS,isomer #6	C[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2NC(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3189.3	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,5TMS,isomer #6	C[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2NC(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3016.1	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,5TMS,isomer #7	C[Si](C)(C)N=C1NC23C(C(COC(=O)N(O)[Si](C)(C)C)N(O)C(=N)N2CCC3(O[Si](C)(C)C)O[Si](C)(C)C)N1[Si](C)(C)C	3197.2	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,5TMS,isomer #7	C[Si](C)(C)N=C1NC23C(C(COC(=O)N(O)[Si](C)(C)C)N(O)C(=N)N2CCC3(O[Si](C)(C)C)O[Si](C)(C)C)N1[Si](C)(C)C	3045.1	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,5TMS,isomer #8	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N(O)C(COC(=O)N(O)[Si](C)(C)C)C3N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C321	3156.4	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,5TMS,isomer #8	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N(O)C(COC(=O)N(O)[Si](C)(C)C)C3N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C321	3145.3	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,5TMS,isomer #9	C[Si](C)(C)N=C1NC2C(COC(=O)N(O)[Si](C)(C)C)N(O)C(=N)N3CCC(O[Si](C)(C)C)(O[Si](C)(C)C)C23N1[Si](C)(C)C	3204.4	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,5TMS,isomer #9	C[Si](C)(C)N=C1NC2C(COC(=O)N(O)[Si](C)(C)C)N(O)C(=N)N3CCC(O[Si](C)(C)C)(O[Si](C)(C)C)C23N1[Si](C)(C)C	3046.1	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,6TMS,isomer #1	C[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)NC23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3164.5	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,6TMS,isomer #1	C[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)NC23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3037.1	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,6TMS,isomer #2	C[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C)C2N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3120.6	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,6TMS,isomer #2	C[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C)C2N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3125.2	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,6TMS,isomer #3	C[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C)C2NC(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3154.8	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,6TMS,isomer #3	C[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C)C2NC(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3042.5	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,6TMS,isomer #4	C[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3140.1	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,6TMS,isomer #4	C[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2953.8	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,6TMS,isomer #5	C[Si](C)(C)N=C1N([Si](C)(C)C)C2C(COC(=O)N(O)[Si](C)(C)C)N(O)C(=N)N3CCC(O[Si](C)(C)C)(O[Si](C)(C)C)C23N1[Si](C)(C)C	3151.4	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,6TMS,isomer #5	C[Si](C)(C)N=C1N([Si](C)(C)C)C2C(COC(=O)N(O)[Si](C)(C)C)N(O)C(=N)N3CCC(O[Si](C)(C)C)(O[Si](C)(C)C)C23N1[Si](C)(C)C	3012.3	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,6TMS,isomer #6	C[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O)O[Si](C)(C)C	3068.7	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,6TMS,isomer #6	C[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O)O[Si](C)(C)C	2990.5	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,7TMS,isomer #1	C[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3128.1	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,7TMS,isomer #1	C[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C)C2N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3009.2	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N(O)C(COC(=O)NO)C3NC(=N)NC321	3761.1	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(O)C(=O)OCC1C2NC(=N)NC23N(CCC3(O)O)C(=N)N1O	3750.2	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=N)NC23C1C(COC(=O)NO)N(O)C(=N)N2CCC3(O)O	3715.9	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1NC2C(COC(=O)NO)N(O)C(=N)N3CCC(O)(O)C23N1	3792.1	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C(=N)NC2C(COC(=O)NO)N(O)C(=N)N3CCC(O)(O)C231	3712.9	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2NC(=N)NC23N1CCC3(O)O	3772.6	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N(O)C(COC(=O)NO)C3NC(=N)NC321	3894.7	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)C2NC(=N)NC23N1CCC3(O)O	3859.1	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C1NC23C(C(COC(=O)NO)N(O)C(=N)N2CCC3(O)O)N1[Si](C)(C)C(C)(C)C	3796.9	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N1C(=N)N([Si](C)(C)C(C)(C)C)C23C1C(COC(=O)NO)N(O)C(=N)N2CCC3(O)O	3690.9	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2N([Si](C)(C)C(C)(C)C)C(=N)NC23N1CCC3(O)O	3823.0	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N=C1NC2C(COC(=O)NO)N(O)C(=N[Si](C)(C)C(C)(C)C)N3CCC(O)(O)C23N1	3868.8	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N=C1NC2C(COC(=O)NO)N(O)C(=N)N3CCC(O)(O)C23N1[Si](C)(C)C(C)(C)C	3794.8	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2NC(=N)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O	3778.7	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2NC(=N)NC23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3869.6	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N(O)C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)C3NC(=N)NC321	3904.3	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N(O)C(COC(=O)NO)C3N([Si](C)(C)C(C)(C)C)C(=N)NC321	3853.6	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C1NC2C(COC(=O)NO)N(O)C(=N)N3CCC(O)(O[Si](C)(C)C(C)(C)C)C23N1	3908.0	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N(O)C(COC(=O)NO)C3NC(=N)N([Si](C)(C)C(C)(C)C)C321	3853.1	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(O)C(=O)OCC1C2N([Si](C)(C)C(C)(C)C)C(=N)NC23N(CCC3(O)O)C(=N)N1O	3837.9	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C1NC2C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)N(O)C(=N)N3CCC(O)(O)C23N1	3915.6	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(O)C(=O)OCC1C2NC(=N)N([Si](C)(C)C(C)(C)C)C23N(CCC3(O)O)C(=N)N1O	3814.2	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2NC(=N)NC23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3976.0	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2NC(=N)NC23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3601.2	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N(O)C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)C3N([Si](C)(C)C(C)(C)C)C(=N)NC321	3963.9	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N(O)C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)C3N([Si](C)(C)C(C)(C)C)C(=N)NC321	3720.2	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C1NC2C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)N(O)C(=N)N3CCC(O)(O[Si](C)(C)C(C)(C)C)C23N1	4025.2	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C1NC2C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)N(O)C(=N)N3CCC(O)(O[Si](C)(C)C(C)(C)C)C23N1	3704.2	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N(O)C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)C3NC(=N)N([Si](C)(C)C(C)(C)C)C321	3958.8	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N(O)C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)C3NC(=N)N([Si](C)(C)C(C)(C)C)C321	3692.3	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N=C1NC23C(C(COC(=O)NO)N(O)C(=N)N2CCC3(O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3932.7	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N=C1NC23C(C(COC(=O)NO)N(O)C(=N)N2CCC3(O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3712.8	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N(O)C(COC(=O)NO)C3N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C321	3848.3	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N(O)C(COC(=O)NO)C3N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C321	3749.7	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N=C1NC2C(COC(=O)NO)N(O)C(=N)N3CCC(O)(O[Si](C)(C)C(C)(C)C)C23N1[Si](C)(C)C(C)(C)C	3936.6	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N=C1NC2C(COC(=O)NO)N(O)C(=N)N3CCC(O)(O[Si](C)(C)C(C)(C)C)C23N1[Si](C)(C)C(C)(C)C	3685.0	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N=C1NC23C(C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)N(O)C(=N)N2CCC3(O)O)N1[Si](C)(C)C(C)(C)C	3940.8	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N=C1NC23C(C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)N(O)C(=N)N2CCC3(O)O)N1[Si](C)(C)C(C)(C)C	3736.8	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(O)C(=O)OCC1C2N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C23N(CCC3(O)O)C(=N)N1O	3838.5	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(O)C(=O)OCC1C2N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C23N(CCC3(O)O)C(=N)N1O	3751.6	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)C2N([Si](C)(C)C(C)(C)C)C(=N)NC23N1CCC3(O)O	3922.8	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)C2N([Si](C)(C)C(C)(C)C)C(=N)NC23N1CCC3(O)O	3740.2	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)N=C1NC2C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)N(O)C(=N[Si](C)(C)C(C)(C)C)N3CCC(O)(O)C23N1	3952.1	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)N=C1NC2C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)N(O)C(=N[Si](C)(C)C(C)(C)C)N3CCC(O)(O)C23N1	3691.2	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N(O)C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)C3NC(=N)NC321	4038.9	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N(O)C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)C3NC(=N)NC321	3635.6	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)N=C1NC2C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)N(O)C(=N)N3CCC(O)(O)C23N1[Si](C)(C)C(C)(C)C	3915.3	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)N=C1NC2C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)N(O)C(=N)N3CCC(O)(O)C23N1[Si](C)(C)C(C)(C)C	3693.1	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)C2NC(=N)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O	3864.1	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)C2NC(=N)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O	3715.4	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C2C(COC(=O)NO)N(O)C(=N)N3CCC(O)(O)C23N1[Si](C)(C)C(C)(C)C	3785.1	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C2C(COC(=O)NO)N(O)C(=N)N3CCC(O)(O)C23N1[Si](C)(C)C(C)(C)C	3648.1	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)NC23N1CCC3(O)O	3870.2	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)NC23N1CCC3(O)O	3697.7	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O	3771.2	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O	3780.6	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O	3845.8	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O	3692.2	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N(O)C(COC(=O)NO)C3N([Si](C)(C)C(C)(C)C)C(=N)NC321	3978.7	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N(O)C(COC(=O)NO)C3N([Si](C)(C)C(C)(C)C)C(=N)NC321	3700.6	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1NC2C(COC(=O)NO)N(O)C(=N)N3CCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C23N1	4019.5	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1NC2C(COC(=O)NO)N(O)C(=N)N3CCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C23N1	3682.8	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N(O)C(COC(=O)NO)C3NC(=N)N([Si](C)(C)C(C)(C)C)C321	3974.4	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N(O)C(COC(=O)NO)C3NC(=N)N([Si](C)(C)C(C)(C)C)C321	3686.3	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)C2NC(=N)NC23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3955.2	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)C2NC(=N)NC23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3635.6	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2N([Si](C)(C)C(C)(C)C)C(=N)NC23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3919.2	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2N([Si](C)(C)C(C)(C)C)C(=N)NC23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3703.6	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C1NC2C(COC(=O)NO)N(O)C(=N[Si](C)(C)C(C)(C)C)N3CCC(O)(O[Si](C)(C)C(C)(C)C)C23N1	3958.0	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C1NC2C(COC(=O)NO)N(O)C(=N[Si](C)(C)C(C)(C)C)N3CCC(O)(O[Si](C)(C)C(C)(C)C)C23N1	3634.3	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2NC(=N)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3894.9	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2NC(=N)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3694.4	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)C2NC(=N)NC23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4062.9	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)C2NC(=N)NC23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3777.6	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C1NC2C(COC(=O)NO)N(O)C(=N)N3CCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C23N1[Si](C)(C)C(C)(C)C	4052.6	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C1NC2C(COC(=O)NO)N(O)C(=N)N3CCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C23N1[Si](C)(C)C(C)(C)C	3861.2	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)C2N([Si](C)(C)C(C)(C)C)C(=N)NC23N1CCC3(O)O[Si](C)(C)C(C)(C)C	4013.9	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)C2N([Si](C)(C)C(C)(C)C)C(=N)NC23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3923.7	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N=C1NC2C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)N(O)C(=N[Si](C)(C)C(C)(C)C)N3CCC(O)(O[Si](C)(C)C(C)(C)C)C23N1	4041.9	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N=C1NC2C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)N(O)C(=N[Si](C)(C)C(C)(C)C)N3CCC(O)(O[Si](C)(C)C(C)(C)C)C23N1	3827.6	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)C2NC(=N)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3982.6	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)C2NC(=N)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3898.7	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)NC23N1CCC3(O)O[Si](C)(C)C(C)(C)C	4012.4	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)NC23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3846.4	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3936.9	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3975.4	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3984.4	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3836.3	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N=C1NC23C(C(COC(=O)N(O)[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	4036.6	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N=C1NC23C(C(COC(=O)N(O)[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	3910.0	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N(O)C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)C3N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C321	3962.4	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N(O)C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)C3N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C321	3957.9	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)N=C1NC2C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)N(O)C(=N)N3CCC(O)(O[Si](C)(C)C(C)(C)C)C23N1[Si](C)(C)C(C)(C)C	4028.0	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)N=C1NC2C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)N(O)C(=N)N3CCC(O)(O[Si](C)(C)C(C)(C)C)C23N1[Si](C)(C)C(C)(C)C	3878.6	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2N([Si](C)(C)C(C)(C)C)C(=N)NC23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4034.1	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2N([Si](C)(C)C(C)(C)C)C(=N)NC23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3884.6	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C2C(COC(=O)NO)N(O)C(=N)N3CCC(O)(O[Si](C)(C)C(C)(C)C)C23N1[Si](C)(C)C(C)(C)C	3944.4	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C2C(COC(=O)NO)N(O)C(=N)N3CCC(O)(O[Si](C)(C)C(C)(C)C)C23N1[Si](C)(C)C(C)(C)C	3841.3	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C2C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)N(O)C(=N)N3CCC(O)(O)C23N1[Si](C)(C)C(C)(C)C	3921.5	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C2C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)N(O)C(=N)N3CCC(O)(O)C23N1[Si](C)(C)C(C)(C)C	3870.0	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)C2N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)NC23N1CCC3(O)O	4016.6	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)C2N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)NC23N1CCC3(O)O	3921.8	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)C2N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O	3912.7	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)C2N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O	4011.6	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)C2NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O	3956.9	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)C2NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O	3906.3	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O	3900.2	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O)O	3854.3	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1NC2C(COC(=O)NO)N(O)C(=N[Si](C)(C)C(C)(C)C)N3CCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C23N1	4055.3	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1NC2C(COC(=O)NO)N(O)C(=N[Si](C)(C)C(C)(C)C)N3CCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C23N1	3780.7	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2NC(=N)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4008.8	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1N(O)C(COC(=O)NO)C2NC(=N)N([Si](C)(C)C(C)(C)C)C23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3862.2	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N(O)C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)C3N([Si](C)(C)C(C)(C)C)C(=N)NC321	4063.0	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N(O)C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)C3N([Si](C)(C)C(C)(C)C)C(=N)NC321	3914.2	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C1NC2C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)N(O)C(=N)N3CCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C23N1	4110.1	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C1NC2C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)N(O)C(=N)N3CCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C23N1	3861.9	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N(O)C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)C3NC(=N)N([Si](C)(C)C(C)(C)C)C321	4047.6	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N(O)C(COC(=O)N(O)[Si](C)(C)C(C)(C)C)C3NC(=N)N([Si](C)(C)C(C)(C)C)C321	3889.9	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C1NC23C(C(COC(=O)NO)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	4058.6	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C1NC23C(C(COC(=O)NO)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	3880.1	Standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N(O)C(COC(=O)NO)C3N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C321	3980.7	Semi standard non polar	33892256
N'-Hydroxyneosaxitoxin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N(O)C(COC(=O)NO)C3N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C321	3950.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N'-Hydroxyneosaxitoxin GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dl-9251000000-c8ed99cbd900e89e57f2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N'-Hydroxyneosaxitoxin GC-MS (2 TMS) - 70eV, Positive	splash10-002r-9014100000-159c76a221f5b4ccea03	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N'-Hydroxyneosaxitoxin 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 - N'-Hydroxyneosaxitoxin 10V, Positive-QTOF	splash10-01q9-3039000000-d83126fd52dd50b524f6	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N'-Hydroxyneosaxitoxin 20V, Positive-QTOF	splash10-0bt9-3092000000-0e18e9811e863ca48794	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N'-Hydroxyneosaxitoxin 40V, Positive-QTOF	splash10-03fs-9020000000-434387ebfd9ac30ce822	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N'-Hydroxyneosaxitoxin 10V, Negative-QTOF	splash10-0a4i-9023000000-724d16a187dcf756c37d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N'-Hydroxyneosaxitoxin 20V, Negative-QTOF	splash10-0a4i-9010000000-698401347a750049c639	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N'-Hydroxyneosaxitoxin 40V, Negative-QTOF	splash10-0a4i-9010000000-e4c67215cb25bf2a6c48	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N'-Hydroxyneosaxitoxin 10V, Positive-QTOF	splash10-001i-0009000000-fd25bcf75bf919531169	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N'-Hydroxyneosaxitoxin 20V, Positive-QTOF	splash10-0a4i-0090000000-34444830d7bc428aedf2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N'-Hydroxyneosaxitoxin 40V, Positive-QTOF	splash10-000i-0390000000-12248512e8e22247c71c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N'-Hydroxyneosaxitoxin 10V, Negative-QTOF	splash10-00di-0091000000-3b81473330f3782b745d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N'-Hydroxyneosaxitoxin 20V, Negative-QTOF	splash10-00fr-9050000000-5c1d9c64ca941dc4c80e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N'-Hydroxyneosaxitoxin 40V, Negative-QTOF	splash10-0006-9000000000-8f88bada9ada9687038a	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)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011768

KNApSAcK ID

Not Available

Chemspider ID

35013656

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75039122

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

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

Reactions

N'-Hydroxyneosaxitoxin → 6-(4-{[(dihydroxycarbonimidoyl)oxy]methyl}-5,10,10-trihydroxy-2,6-diimino-decahydro-5λ⁵-pyrrolo[1,2-c]purin-5-yl)-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Showing metabocard for N'-Hydroxyneosaxitoxin (HMDB0033665)

MOL for HMDB0033665 (N'-Hydroxyneosaxitoxin)

3D MOL for HMDB0033665 (N'-Hydroxyneosaxitoxin)

3D SDF for HMDB0033665 (N'-Hydroxyneosaxitoxin)

3D-SDF for HMDB0033665 (N'-Hydroxyneosaxitoxin)

PDB for HMDB0033665 (N'-Hydroxyneosaxitoxin)

3D PDB for HMDB0033665 (N'-Hydroxyneosaxitoxin)

SMILES for HMDB0033665 (N'-Hydroxyneosaxitoxin)

INCHI for HMDB0033665 (N'-Hydroxyneosaxitoxin)

Structure for HMDB0033665 (N'-Hydroxyneosaxitoxin)

3D Structure for HMDB0033665 (N'-Hydroxyneosaxitoxin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions