Gonyautoxin 6 (CHEM003103)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2014-08-29 05:41:05 UTC
Update Date2026-05-21 00:20:00 UTC
Accession NumberCHEM003103
Identification
Common NameGonyautoxin 6
ClassSmall Molecule
DescriptionGonyautoxin 6 is paralytic shellfish toxin. It can breaks the vicious circle of pain and spasm that leads to anal fissure. It is the most unstable toxin in any condition and at temperatures lower than 4 °C there is no important change in the other toxins in the first year of storage.
Contaminant Sources
  • FooDB Chemicals
  • T3DB toxins
Contaminant Type
  • Amide
  • Amine
  • Animal Toxin
  • Ether
  • Food Toxin
  • Marine Toxin
  • Natural Compound
  • Organic Compound
  • PFAS
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Gonyautoxin VIKegg
GTX6Kegg
Toxin b2Kegg
N-Sulfo{[(4R,10as,10BS)-5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl]methoxy}carboximidateGenerator
N-Sulpho{[(4R,10as,10BS)-5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl]methoxy}carboximidateGenerator
N-Sulpho{[(4R,10as,10BS)-5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl]methoxy}carboximidic acidGenerator
Gonyautoxin-VIMeSH
Chemical FormulaC10H17N7O8S
Average Molecular Mass395.349 g/mol
Monoisotopic Mass395.086 g/mol
CAS Registry Number82810-44-4
IUPAC NameNot Available
Traditional NameN-sulfo{[(4R,10aS,10bS)-5,10,10-trihydroxy-2,6-diimino-hexahydropyrrolo[1,2-c]purin-4-yl]methoxy}carboximidic acid
SMILES[H][C@@]12NC(=N)N[C@]11N(CCC1(O)O)C(=N)N(O)[C@@]2([H])COC(O)=NS(O)(=O)=O
InChI IdentifierInChI=1S/C10H17N7O8S/c11-6-13-5-4(3-25-8(18)15-26(22,23)24)17(21)7(12)16-2-1-9(19,20)10(5,16)14-6/h4-5,12,19-21H,1-3H2,(H,15,18)(H3,11,13,14)(H,22,23,24)/t4-,5-,10-/m0/s1
InChI KeyALRRPAKWGUBPBK-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
  • Imidazolidine
  • Organic sulfuric acid or derivatives
  • Pyrrolidine
  • Guanidine
  • Azacycle
  • Carbonyl hydrate
  • Polyol
  • Organoheterocyclic compound
  • Carboximidamide
  • Organonitrogen compound
  • Organopnictogen compound
  • Imine
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Extracellular
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.98 g/LALOGPS
logP-1.8ALOGPS
logP-7ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)-2ChemAxon
pKa (Strongest Basic)9.73ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area235.12 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity101.18 m³·mol⁻¹ChemAxon
Polarizability33.98 ųChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-1329000000-81c550cf795defb406c9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1196000000-128d8631f3971bd7e1aaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006w-9310000000-c7601a0c124c974d3876Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00e9-5915000000-8ee0a4f97092a4c4a18aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006t-9411000000-d654cbbfc0adf56bfd5cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-6901000000-cffe8d0d372f864247d3Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID56928156
Kegg Compound IDC20019
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available