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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:30:00 UTC
Update Date2022-03-07 02:52:08 UTC
HMDB IDHMDB0029369
Secondary Accession Numbers
  • HMDB29369
Metabolite Identification
Common NameNeosaxitoxin
DescriptionNeosaxitoxin, 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
Data?1582753409
Synonyms
ValueSource
[(3AS,4R,10as)-5,10,10-trihydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamateChEBI
NeosaxitoxinaChEBI
NeoSTXChEBI
NSTXChEBI
[(3AS,4R,10as)-5,10,10-trihydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamic acidGenerator
Chemical FormulaC10H17N7O5
Average Molecular Weight315.2859
Monoisotopic Molecular Weight315.129116689
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 Number64296-20-4
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 KeyPPEKGEBBBBNZKS-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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassSaxitoxins, gonyautoxins, and derivatives
Sub ClassNot Available
Direct ParentSaxitoxins, 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 FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.19 g/LALOGPS
logP-2ALOGPS
logP-2.6ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)10.6ChemAxon
pKa (Strongest Basic)9.14ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area193.75 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity79.89 m³·mol⁻¹ChemAxon
Polarizability28.82 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+168.57931661259
DarkChem[M-H]-167.15931661259
DeepCCS[M-2H]-192.78730932474
DeepCCS[M+Na]+167.50730932474
AllCCS[M+H]+169.032859911
AllCCS[M+H-H2O]+165.832859911
AllCCS[M+NH4]+172.032859911
AllCCS[M+Na]+172.832859911
AllCCS[M-H]-169.332859911
AllCCS[M+Na-2H]-168.832859911
AllCCS[M+HCOO]-168.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
NeosaxitoxinNC(=O)OC[C@H]1[C@@H]2NC(N)=N[C@]22N(CCC2(O)O)C(=N)N1O4983.0Standard polar33892256
NeosaxitoxinNC(=O)OC[C@H]1[C@@H]2NC(N)=N[C@]22N(CCC2(O)O)C(=N)N1O3223.2Standard non polar33892256
NeosaxitoxinNC(=O)OC[C@H]1[C@@H]2NC(N)=N[C@]22N(CCC2(O)O)C(=N)N1O3423.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Neosaxitoxin,1TMS,isomer #1C[Si](C)(C)OC1(O)CCN2C(=N)N(O)[C@@H](COC(N)=O)[C@@H]3NC(N)=N[C@@]3213245.6Semi standard non polar33892256
Neosaxitoxin,1TMS,isomer #2C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N)=N[C@]23N(CCC3(O)O)C(=N)N1O3271.4Semi standard non polar33892256
Neosaxitoxin,1TMS,isomer #3C[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(N)=O)N(O)C(=N)N2CCC3(O)O3313.2Semi standard non polar33892256
Neosaxitoxin,1TMS,isomer #4C[Si](C)(C)N1C(N)=N[C@@]23[C@@H]1[C@H](COC(N)=O)N(O)C(=N)N2CCC3(O)O3134.4Semi standard non polar33892256
Neosaxitoxin,1TMS,isomer #5C[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2NC(N)=N[C@]23N1CCC3(O)O3211.3Semi standard non polar33892256
Neosaxitoxin,2TMS,isomer #1C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N(O)[C@@H](COC(N)=O)[C@@H]3NC(N)=N[C@@]3213218.4Semi standard non polar33892256
Neosaxitoxin,2TMS,isomer #10C[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)C3326.2Semi standard non polar33892256
Neosaxitoxin,2TMS,isomer #11C[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)C3149.4Semi standard non polar33892256
Neosaxitoxin,2TMS,isomer #12C[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O3252.6Semi standard non polar33892256
Neosaxitoxin,2TMS,isomer #13C[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N1CCC3(O)O3044.9Semi standard non polar33892256
Neosaxitoxin,2TMS,isomer #2C[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)N1O3234.7Semi standard non polar33892256
Neosaxitoxin,2TMS,isomer #3C[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)C3301.2Semi standard non polar33892256
Neosaxitoxin,2TMS,isomer #4C[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2NC(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C3176.2Semi standard non polar33892256
Neosaxitoxin,2TMS,isomer #5C[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@@]3213121.4Semi standard non polar33892256
Neosaxitoxin,2TMS,isomer #6C[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)N1O3339.7Semi standard non polar33892256
Neosaxitoxin,2TMS,isomer #7C[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)C3251.5Semi standard non polar33892256
Neosaxitoxin,2TMS,isomer #8C[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)N1O3131.5Semi standard non polar33892256
Neosaxitoxin,2TMS,isomer #9C[Si](C)(C)N=C1N(O)[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O)O3181.3Semi standard non polar33892256
Neosaxitoxin,3TMS,isomer #1C[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)N1O3202.8Semi standard non polar33892256
Neosaxitoxin,3TMS,isomer #1C[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)N1O2771.9Standard non polar33892256
Neosaxitoxin,3TMS,isomer #10C[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)C3139.6Semi standard non polar33892256
Neosaxitoxin,3TMS,isomer #10C[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)C2795.8Standard non polar33892256
Neosaxitoxin,3TMS,isomer #11C[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)C3210.0Semi standard non polar33892256
Neosaxitoxin,3TMS,isomer #11C[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)C2740.2Standard non polar33892256
Neosaxitoxin,3TMS,isomer #12C[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)C3032.5Semi standard non polar33892256
Neosaxitoxin,3TMS,isomer #12C[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)C2652.2Standard non polar33892256
Neosaxitoxin,3TMS,isomer #13C[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)O3304.3Semi standard non polar33892256
Neosaxitoxin,3TMS,isomer #13C[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)O2983.8Standard non polar33892256
Neosaxitoxin,3TMS,isomer #14C[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)N1O3167.5Semi standard non polar33892256
Neosaxitoxin,3TMS,isomer #14C[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)N1O2821.9Standard non polar33892256
Neosaxitoxin,3TMS,isomer #15C[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)N1O3328.2Semi standard non polar33892256
Neosaxitoxin,3TMS,isomer #15C[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)N1O2953.1Standard non polar33892256
Neosaxitoxin,3TMS,isomer #16C[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)O3246.5Semi standard non polar33892256
Neosaxitoxin,3TMS,isomer #16C[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)O2797.1Standard non polar33892256
Neosaxitoxin,3TMS,isomer #17C[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)O3083.5Semi standard non polar33892256
Neosaxitoxin,3TMS,isomer #17C[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)O2899.3Standard non polar33892256
Neosaxitoxin,3TMS,isomer #18C[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)O3133.9Semi standard non polar33892256
Neosaxitoxin,3TMS,isomer #18C[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)O2852.7Standard non polar33892256
Neosaxitoxin,3TMS,isomer #19C[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)O3050.3Semi standard non polar33892256
Neosaxitoxin,3TMS,isomer #19C[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)O2704.8Standard non polar33892256
Neosaxitoxin,3TMS,isomer #2C[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)C3278.2Semi standard non polar33892256
Neosaxitoxin,3TMS,isomer #2C[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)C2820.6Standard non polar33892256
Neosaxitoxin,3TMS,isomer #20C[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)O3077.6Semi standard non polar33892256
Neosaxitoxin,3TMS,isomer #20C[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)O2817.9Standard non polar33892256
Neosaxitoxin,3TMS,isomer #21C[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)O3199.4Semi standard non polar33892256
Neosaxitoxin,3TMS,isomer #21C[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)O2890.3Standard non polar33892256
Neosaxitoxin,3TMS,isomer #22C[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)O3061.9Semi standard non polar33892256
Neosaxitoxin,3TMS,isomer #22C[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)O2699.3Standard non polar33892256
Neosaxitoxin,3TMS,isomer #3C[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)C3142.9Semi standard non polar33892256
Neosaxitoxin,3TMS,isomer #3C[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)C2638.8Standard non polar33892256
Neosaxitoxin,3TMS,isomer #4C[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@@]3213104.3Semi standard non polar33892256
Neosaxitoxin,3TMS,isomer #4C[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@@]3212764.4Standard non polar33892256
Neosaxitoxin,3TMS,isomer #5C[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)N1O3303.5Semi standard non polar33892256
Neosaxitoxin,3TMS,isomer #5C[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)N1O2881.4Standard non polar33892256
Neosaxitoxin,3TMS,isomer #6C[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@@]3213191.3Semi standard non polar33892256
Neosaxitoxin,3TMS,isomer #6C[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@@]3212894.5Standard non polar33892256
Neosaxitoxin,3TMS,isomer #7C[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)N1O3103.5Semi standard non polar33892256
Neosaxitoxin,3TMS,isomer #7C[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)N1O2787.8Standard non polar33892256
Neosaxitoxin,3TMS,isomer #8C[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)C3149.2Semi standard non polar33892256
Neosaxitoxin,3TMS,isomer #8C[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)C2687.4Standard non polar33892256
Neosaxitoxin,3TMS,isomer #9C[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@@]3213285.7Semi standard non polar33892256
Neosaxitoxin,3TMS,isomer #9C[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@@]3212925.7Standard non polar33892256
Neosaxitoxin,4TMS,isomer #1C[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)N1O3270.4Semi standard non polar33892256
Neosaxitoxin,4TMS,isomer #1C[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)N1O2886.0Standard non polar33892256
Neosaxitoxin,4TMS,isomer #10C[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)N1O3156.7Semi standard non polar33892256
Neosaxitoxin,4TMS,isomer #10C[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)N1O2838.4Standard non polar33892256
Neosaxitoxin,4TMS,isomer #11C[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)N1O3296.0Semi standard non polar33892256
Neosaxitoxin,4TMS,isomer #11C[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)N1O2917.5Standard non polar33892256
Neosaxitoxin,4TMS,isomer #12C[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)C3224.6Semi standard non polar33892256
Neosaxitoxin,4TMS,isomer #12C[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)C2785.1Standard non polar33892256
Neosaxitoxin,4TMS,isomer #13C[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)C3112.9Semi standard non polar33892256
Neosaxitoxin,4TMS,isomer #13C[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)C2807.5Standard non polar33892256
Neosaxitoxin,4TMS,isomer #14C[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@@]3213089.4Semi standard non polar33892256
Neosaxitoxin,4TMS,isomer #14C[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@@]3212902.7Standard non polar33892256
Neosaxitoxin,4TMS,isomer #15C[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)C3041.2Semi standard non polar33892256
Neosaxitoxin,4TMS,isomer #15C[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)C2697.3Standard non polar33892256
Neosaxitoxin,4TMS,isomer #16C[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)C3186.6Semi standard non polar33892256
Neosaxitoxin,4TMS,isomer #16C[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)C2822.5Standard non polar33892256
Neosaxitoxin,4TMS,isomer #17C[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@@]3213095.9Semi standard non polar33892256
Neosaxitoxin,4TMS,isomer #17C[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@@]3212817.7Standard non polar33892256
Neosaxitoxin,4TMS,isomer #18C[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)C3064.6Semi standard non polar33892256
Neosaxitoxin,4TMS,isomer #18C[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)C2673.8Standard non polar33892256
Neosaxitoxin,4TMS,isomer #19C[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)C3270.3Semi standard non polar33892256
Neosaxitoxin,4TMS,isomer #19C[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)C3056.1Standard non polar33892256
Neosaxitoxin,4TMS,isomer #2C[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@@]3213159.9Semi standard non polar33892256
Neosaxitoxin,4TMS,isomer #2C[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@@]3212882.7Standard non polar33892256
Neosaxitoxin,4TMS,isomer #20C[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)C3134.8Semi standard non polar33892256
Neosaxitoxin,4TMS,isomer #20C[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)C2925.2Standard non polar33892256
Neosaxitoxin,4TMS,isomer #21C[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)O3184.4Semi standard non polar33892256
Neosaxitoxin,4TMS,isomer #21C[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)O2918.1Standard non polar33892256
Neosaxitoxin,4TMS,isomer #22C[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)N1O3125.3Semi standard non polar33892256
Neosaxitoxin,4TMS,isomer #22C[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)N1O2860.2Standard non polar33892256
Neosaxitoxin,4TMS,isomer #23C[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)O3078.7Semi standard non polar33892256
Neosaxitoxin,4TMS,isomer #23C[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)O2754.6Standard non polar33892256
Neosaxitoxin,4TMS,isomer #24C[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)O3214.6Semi standard non polar33892256
Neosaxitoxin,4TMS,isomer #24C[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)O2879.5Standard non polar33892256
Neosaxitoxin,4TMS,isomer #25C[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)O3021.7Semi standard non polar33892256
Neosaxitoxin,4TMS,isomer #25C[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)O2822.8Standard non polar33892256
Neosaxitoxin,4TMS,isomer #26C[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)O3019.3Semi standard non polar33892256
Neosaxitoxin,4TMS,isomer #26C[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)O2761.5Standard non polar33892256
Neosaxitoxin,4TMS,isomer #3C[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)N1O3116.6Semi standard non polar33892256
Neosaxitoxin,4TMS,isomer #3C[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)N1O2806.7Standard non polar33892256
Neosaxitoxin,4TMS,isomer #4C[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)C3129.2Semi standard non polar33892256
Neosaxitoxin,4TMS,isomer #4C[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)C2696.9Standard non polar33892256
Neosaxitoxin,4TMS,isomer #5C[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@@]3213279.1Semi standard non polar33892256
Neosaxitoxin,4TMS,isomer #5C[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@@]3212877.7Standard non polar33892256
Neosaxitoxin,4TMS,isomer #6C[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)C3142.5Semi standard non polar33892256
Neosaxitoxin,4TMS,isomer #6C[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)C2802.4Standard non polar33892256
Neosaxitoxin,4TMS,isomer #7C[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)C3196.4Semi standard non polar33892256
Neosaxitoxin,4TMS,isomer #7C[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)C2731.3Standard non polar33892256
Neosaxitoxin,4TMS,isomer #8C[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)C3041.3Semi standard non polar33892256
Neosaxitoxin,4TMS,isomer #8C[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)C2634.6Standard non polar33892256
Neosaxitoxin,4TMS,isomer #9C[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)C3251.8Semi standard non polar33892256
Neosaxitoxin,4TMS,isomer #9C[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)C2974.6Standard non polar33892256
Neosaxitoxin,5TMS,isomer #1C[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)C3243.2Semi standard non polar33892256
Neosaxitoxin,5TMS,isomer #1C[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)C2969.3Standard non polar33892256
Neosaxitoxin,5TMS,isomer #10C[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)C3077.4Semi standard non polar33892256
Neosaxitoxin,5TMS,isomer #10C[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)C2669.0Standard non polar33892256
Neosaxitoxin,5TMS,isomer #11C[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@@]3213262.9Semi standard non polar33892256
Neosaxitoxin,5TMS,isomer #11C[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@@]3213003.6Standard non polar33892256
Neosaxitoxin,5TMS,isomer #12C[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)C3157.8Semi standard non polar33892256
Neosaxitoxin,5TMS,isomer #12C[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)C2914.6Standard non polar33892256
Neosaxitoxin,5TMS,isomer #13C[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)C3158.5Semi standard non polar33892256
Neosaxitoxin,5TMS,isomer #13C[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)C2887.1Standard non polar33892256
Neosaxitoxin,5TMS,isomer #14C[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)N1O3150.0Semi standard non polar33892256
Neosaxitoxin,5TMS,isomer #14C[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)N1O2864.4Standard non polar33892256
Neosaxitoxin,5TMS,isomer #15C[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)C3082.9Semi standard non polar33892256
Neosaxitoxin,5TMS,isomer #15C[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)C2753.6Standard non polar33892256
Neosaxitoxin,5TMS,isomer #16C[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)C3204.3Semi standard non polar33892256
Neosaxitoxin,5TMS,isomer #16C[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)C2846.9Standard non polar33892256
Neosaxitoxin,5TMS,isomer #17C[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)C3038.4Semi standard non polar33892256
Neosaxitoxin,5TMS,isomer #17C[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)C2799.5Standard non polar33892256
Neosaxitoxin,5TMS,isomer #18C[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)C3051.7Semi standard non polar33892256
Neosaxitoxin,5TMS,isomer #18C[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)C2728.5Standard non polar33892256
Neosaxitoxin,5TMS,isomer #19C[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)O3141.3Semi standard non polar33892256
Neosaxitoxin,5TMS,isomer #19C[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)O2953.8Standard non polar33892256
Neosaxitoxin,5TMS,isomer #2C[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)N1O3168.5Semi standard non polar33892256
Neosaxitoxin,5TMS,isomer #2C[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)N1O2874.0Standard non polar33892256
Neosaxitoxin,5TMS,isomer #20C[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)O3197.0Semi standard non polar33892256
Neosaxitoxin,5TMS,isomer #20C[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)O2990.9Standard non polar33892256
Neosaxitoxin,5TMS,isomer #21C[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)O3073.0Semi standard non polar33892256
Neosaxitoxin,5TMS,isomer #21C[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)O2855.7Standard non polar33892256
Neosaxitoxin,5TMS,isomer #22C[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)O3082.8Semi standard non polar33892256
Neosaxitoxin,5TMS,isomer #22C[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)O2804.0Standard non polar33892256
Neosaxitoxin,5TMS,isomer #3C[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)N1O3305.9Semi standard non polar33892256
Neosaxitoxin,5TMS,isomer #3C[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)N1O2910.9Standard non polar33892256
Neosaxitoxin,5TMS,isomer #4C[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)C3187.3Semi standard non polar33892256
Neosaxitoxin,5TMS,isomer #4C[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)C2805.1Standard non polar33892256
Neosaxitoxin,5TMS,isomer #5C[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)C3107.6Semi standard non polar33892256
Neosaxitoxin,5TMS,isomer #5C[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)C2799.5Standard non polar33892256
Neosaxitoxin,5TMS,isomer #6C[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@@]3213121.1Semi standard non polar33892256
Neosaxitoxin,5TMS,isomer #6C[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@@]3212892.0Standard non polar33892256
Neosaxitoxin,5TMS,isomer #7C[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)C3064.5Semi standard non polar33892256
Neosaxitoxin,5TMS,isomer #7C[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)C2710.7Standard non polar33892256
Neosaxitoxin,5TMS,isomer #8C[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)C3213.8Semi standard non polar33892256
Neosaxitoxin,5TMS,isomer #8C[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)C2784.3Standard non polar33892256
Neosaxitoxin,5TMS,isomer #9C[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@@]3213133.6Semi standard non polar33892256
Neosaxitoxin,5TMS,isomer #9C[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@@]3212829.9Standard non polar33892256
Neosaxitoxin,6TMS,isomer #1C[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@@]3213301.9Semi standard non polar33892256
Neosaxitoxin,6TMS,isomer #1C[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@@]3212990.8Standard non polar33892256
Neosaxitoxin,6TMS,isomer #10C[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@@]3213181.5Semi standard non polar33892256
Neosaxitoxin,6TMS,isomer #10C[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@@]3212956.6Standard non polar33892256
Neosaxitoxin,6TMS,isomer #11C[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)C3110.9Semi standard non polar33892256
Neosaxitoxin,6TMS,isomer #11C[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)C2855.4Standard non polar33892256
Neosaxitoxin,6TMS,isomer #12C[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)C3111.7Semi standard non polar33892256
Neosaxitoxin,6TMS,isomer #12C[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)C2804.8Standard non polar33892256
Neosaxitoxin,6TMS,isomer #13C[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)O3116.9Semi standard non polar33892256
Neosaxitoxin,6TMS,isomer #13C[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)O2909.6Standard non polar33892256
Neosaxitoxin,6TMS,isomer #2C[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)C3204.9Semi standard non polar33892256
Neosaxitoxin,6TMS,isomer #2C[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)C2940.6Standard non polar33892256
Neosaxitoxin,6TMS,isomer #3C[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)C3173.7Semi standard non polar33892256
Neosaxitoxin,6TMS,isomer #3C[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)C2906.6Standard non polar33892256
Neosaxitoxin,6TMS,isomer #4C[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)N1O3196.7Semi standard non polar33892256
Neosaxitoxin,6TMS,isomer #4C[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)N1O2899.3Standard non polar33892256
Neosaxitoxin,6TMS,isomer #5C[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)C3121.0Semi standard non polar33892256
Neosaxitoxin,6TMS,isomer #5C[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)C2781.2Standard non polar33892256
Neosaxitoxin,6TMS,isomer #6C[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)C3231.8Semi standard non polar33892256
Neosaxitoxin,6TMS,isomer #6C[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)C2857.5Standard non polar33892256
Neosaxitoxin,6TMS,isomer #7C[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)C3099.6Semi standard non polar33892256
Neosaxitoxin,6TMS,isomer #7C[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)C2819.7Standard non polar33892256
Neosaxitoxin,6TMS,isomer #8C[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)C3106.5Semi standard non polar33892256
Neosaxitoxin,6TMS,isomer #8C[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)C2722.8Standard non polar33892256
Neosaxitoxin,6TMS,isomer #9C[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)C3203.1Semi standard non polar33892256
Neosaxitoxin,6TMS,isomer #9C[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)C2946.8Standard non polar33892256
Neosaxitoxin,7TMS,isomer #1C[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)C3246.0Semi standard non polar33892256
Neosaxitoxin,7TMS,isomer #1C[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)C2954.1Standard non polar33892256
Neosaxitoxin,7TMS,isomer #2C[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@@]3213240.4Semi standard non polar33892256
Neosaxitoxin,7TMS,isomer #2C[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@@]3212994.7Standard non polar33892256
Neosaxitoxin,7TMS,isomer #3C[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)C3168.7Semi standard non polar33892256
Neosaxitoxin,7TMS,isomer #3C[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)C2884.7Standard non polar33892256
Neosaxitoxin,7TMS,isomer #4C[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)C3164.1Semi standard non polar33892256
Neosaxitoxin,7TMS,isomer #4C[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)C2834.0Standard non polar33892256
Neosaxitoxin,7TMS,isomer #5C[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)C3160.8Semi standard non polar33892256
Neosaxitoxin,7TMS,isomer #5C[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)C2913.6Standard non polar33892256
Neosaxitoxin,8TMS,isomer #1C[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)C3221.4Semi standard non polar33892256
Neosaxitoxin,8TMS,isomer #1C[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)C2952.9Standard non polar33892256
Neosaxitoxin,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N(O)[C@@H](COC(N)=O)[C@@H]3NC(N)=N[C@@]3213421.1Semi standard non polar33892256
Neosaxitoxin,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N)=N[C@]23N(CCC3(O)O)C(=N)N1O3516.8Semi standard non polar33892256
Neosaxitoxin,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(N)=O)N(O)C(=N)N2CCC3(O)O3544.2Semi standard non polar33892256
Neosaxitoxin,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(N)=N[C@@]23[C@@H]1[C@H](COC(N)=O)N(O)C(=N)N2CCC3(O)O3379.9Semi standard non polar33892256
Neosaxitoxin,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C1N(O)[C@@H](COC(N)=O)[C@@H]2NC(N)=N[C@]23N1CCC3(O)O3429.6Semi standard non polar33892256
Neosaxitoxin,2TBDMS,isomer #1CC(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@@]3213561.7Semi standard non polar33892256
Neosaxitoxin,2TBDMS,isomer #10CC(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)C3658.5Semi standard non polar33892256
Neosaxitoxin,2TBDMS,isomer #11CC(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)C3548.1Semi standard non polar33892256
Neosaxitoxin,2TBDMS,isomer #12CC(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)O3633.5Semi standard non polar33892256
Neosaxitoxin,2TBDMS,isomer #13CC(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)O3450.8Semi standard non polar33892256
Neosaxitoxin,2TBDMS,isomer #2CC(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)N1O3655.7Semi standard non polar33892256
Neosaxitoxin,2TBDMS,isomer #3CC(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)C3675.4Semi standard non polar33892256
Neosaxitoxin,2TBDMS,isomer #4CC(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)C3547.1Semi standard non polar33892256
Neosaxitoxin,2TBDMS,isomer #5CC(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@@]3213525.5Semi standard non polar33892256
Neosaxitoxin,2TBDMS,isomer #6CC(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)N1O3779.0Semi standard non polar33892256
Neosaxitoxin,2TBDMS,isomer #7CC(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)C3620.5Semi standard non polar33892256
Neosaxitoxin,2TBDMS,isomer #8CC(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)N1O3584.2Semi standard non polar33892256
Neosaxitoxin,2TBDMS,isomer #9CC(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)O3611.6Semi standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #1CC(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)N1O3773.7Semi standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #1CC(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)N1O3467.9Standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #10CC(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)C3708.1Semi standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #10CC(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)C3446.8Standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #11CC(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)C3748.0Semi standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #11CC(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)C3405.5Standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #12CC(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)C3610.1Semi standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #12CC(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)C3359.6Standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #13CC(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)O3860.6Semi standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #13CC(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)O3597.4Standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #14CC(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)N1O3762.0Semi standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #14CC(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)N1O3412.8Standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #15CC(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)N1O3852.3Semi standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #15CC(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)N1O3540.5Standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #16CC(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)O3810.7Semi standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #16CC(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)O3423.2Standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #17CC(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)O3699.5Semi standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #17CC(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)O3559.9Standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #18CC(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)O3708.1Semi standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #18CC(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)O3551.7Standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #19CC(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)O3635.6Semi standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #19CC(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)O3361.0Standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #2CC(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)C3828.4Semi standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #2CC(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)C3501.5Standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #20CC(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)O3660.1Semi standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #20CC(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)O3490.7Standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #21CC(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)O3719.6Semi standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #21CC(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)O3524.7Standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #22CC(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)O3622.1Semi standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #22CC(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)O3329.7Standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #3CC(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)C3670.2Semi standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #3CC(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)C3360.7Standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #4CC(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@@]3213681.8Semi standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #4CC(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@@]3213472.6Standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #5CC(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)N1O3883.2Semi standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #5CC(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)N1O3511.7Standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #6CC(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@@]3213756.7Semi standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #6CC(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@@]3213572.0Standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #7CC(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)N1O3726.5Semi standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #7CC(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)N1O3467.5Standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #8CC(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)C3727.8Semi standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #8CC(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)C3371.1Standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #9CC(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@@]3213787.9Semi standard non polar33892256
Neosaxitoxin,3TBDMS,isomer #9CC(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@@]3213560.4Standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #1CC(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)N1O3983.9Semi standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #1CC(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)N1O3640.5Standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #10CC(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)N1O3894.0Semi standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #10CC(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)N1O3593.8Standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #11CC(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)N1O3958.8Semi standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #11CC(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)N1O3657.8Standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #12CC(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)C3904.2Semi standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #12CC(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)C3539.0Standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #13CC(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)C3845.9Semi standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #13CC(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)C3667.2Standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #14CC(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@@]3213861.0Semi standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #14CC(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@@]3213740.7Standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #15CC(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)C3795.7Semi standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #15CC(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)C3504.4Standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #16CC(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)C3868.7Semi standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #16CC(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)C3603.0Standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #17CC(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@@]3213830.7Semi standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #17CC(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@@]3213662.6Standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #18CC(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)C3790.7Semi standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #18CC(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)C3471.2Standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #19CC(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)C3966.3Semi standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #19CC(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)C3800.8Standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #2CC(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@@]3213866.6Semi standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #2CC(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@@]3213711.1Standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #20CC(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)C3888.5Semi standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #20CC(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)C3689.8Standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #21CC(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)O3904.7Semi standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #21CC(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)O3719.6Standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #22CC(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)N1O3849.4Semi standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #22CC(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)N1O3639.4Standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #23CC(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)O3819.3Semi standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #23CC(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)O3493.5Standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #24CC(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)O3896.6Semi standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #24CC(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)O3628.3Standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #25CC(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)O3789.2Semi standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #25CC(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)O3674.0Standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #26CC(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)O3766.6Semi standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #26CC(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)O3578.4Standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #3CC(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)N1O3872.3Semi standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #3CC(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)N1O3621.6Standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #4CC(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)C3821.9Semi standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #4CC(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)C3515.5Standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #5CC(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@@]3213939.3Semi standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #5CC(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@@]3213672.1Standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #6CC(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)C3877.9Semi standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #6CC(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)C3601.7Standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #7CC(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)C3867.3Semi standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #7CC(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)C3526.4Standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #8CC(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)C3795.0Semi standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #8CC(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)C3504.9Standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #9CC(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)C3954.4Semi standard non polar33892256
Neosaxitoxin,4TBDMS,isomer #9CC(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)C3755.2Standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #1CC(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)C4059.0Semi standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #1CC(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)C3884.7Standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #10CC(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)C3923.1Semi standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #10CC(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)C3625.0Standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #11CC(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@@]3214063.1Semi standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #11CC(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@@]3213905.2Standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #12CC(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)C4013.0Semi standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #12CC(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)C3849.8Standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #13CC(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)C3992.4Semi standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #13CC(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)C3816.1Standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #14CC(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)N1O3982.5Semi standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #14CC(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)N1O3797.8Standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #15CC(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)C3930.2Semi standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #15CC(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)C3648.5Standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #16CC(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)C3986.2Semi standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #16CC(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)C3725.6Standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #17CC(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)C3962.1Semi standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #17CC(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)C3779.5Standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #18CC(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)C3919.2Semi standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #18CC(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)C3691.8Standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #19CC(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)O4025.3Semi standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #19CC(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)O3901.5Standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #2CC(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)N1O4019.4Semi standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #2CC(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)N1O3771.2Standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #20CC(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)O4022.9Semi standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #20CC(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)O3905.5Standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #21CC(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)O3966.7Semi standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #21CC(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)O3791.2Standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #22CC(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)O3944.0Semi standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #22CC(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)O3727.1Standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #3CC(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)N1O4065.9Semi standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #3CC(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)N1O3792.6Standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #4CC(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)C3982.1Semi standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #4CC(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)C3697.9Standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #5CC(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)C3945.3Semi standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #5CC(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)C3797.2Standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #6CC(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@@]3214025.2Semi standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #6CC(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@@]3213876.7Standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #7CC(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)C3933.5Semi standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #7CC(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)C3669.8Standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #8CC(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)C3975.0Semi standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #8CC(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)C3706.3Standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #9CC(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@@]3213972.5Semi standard non polar33892256
Neosaxitoxin,5TBDMS,isomer #9CC(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@@]3213818.0Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Neosaxitoxin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0096-9140000000-49e582196e6260905e6c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neosaxitoxin GC-MS (2 TMS) - 70eV, Positivesplash10-0203-9307100000-32ecef9dabe1db875d2d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neosaxitoxin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neosaxitoxin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neosaxitoxin 10V, Positive-QTOFsplash10-014j-2097000000-103026858f635522d7d82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neosaxitoxin 20V, Positive-QTOFsplash10-0a4i-1090000000-e93c9c4dc7c3c7bff5ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neosaxitoxin 40V, Positive-QTOFsplash10-01ow-9030000000-e8286a0b925b7e932a272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neosaxitoxin 10V, Negative-QTOFsplash10-0006-9021000000-61bf8db44af3f2f927bb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neosaxitoxin 20V, Negative-QTOFsplash10-0006-9010000000-33abdff812376bc1cfbd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neosaxitoxin 40V, Negative-QTOFsplash10-0006-9010000000-6482e7ebe8b1f3893c912016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neosaxitoxin 10V, Negative-QTOFsplash10-0229-0095000000-57ae5a809376b216fe982021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neosaxitoxin 20V, Negative-QTOFsplash10-03dl-9041000000-3dd167b1ac5a7285d3bd2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neosaxitoxin 40V, Negative-QTOFsplash10-0006-8890000000-a2f2433eb1b4292e60f72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neosaxitoxin 10V, Positive-QTOFsplash10-014i-0009000000-2c801797f62113e0c5382021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neosaxitoxin 20V, Positive-QTOFsplash10-0aor-0093000000-d7ff61d4b02e97e439722021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neosaxitoxin 40V, Positive-QTOFsplash10-059j-0890000000-69c247f029e5b3fbc8342021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB12989
Phenol Explorer Compound IDNot Available
FooDB IDFDB000438
KNApSAcK IDC00055233
Chemspider ID19975931
KEGG Compound IDC17208
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNeosaxitoxin
METLIN IDNot Available
PubChem Compound104753
PDB IDNot Available
ChEBI ID167561
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .