Gonyautoxin 5 (CHEM003102)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2014-08-29 05:40:48 UTC
Update Date2026-05-20 20:08:33 UTC
Accession NumberCHEM003102
Identification
Common NameGonyautoxin 5
ClassSmall Molecule
DescriptionGonyautoxin 5 is a paralytic shellfish toxin. It can breaks the vicious circle of pain and spasm that leads to anal fissure.
Contaminant Sources
  • FooDB Chemicals
  • STOFF IDENT Compounds
  • 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 VKegg
GTX5Kegg
Toxin b1Kegg
N-Sulfo{[(4R,10as,10BS)-10,10-dihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl]methoxy}carboximidateGenerator
N-Sulpho{[(4R,10as,10BS)-10,10-dihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl]methoxy}carboximidateGenerator
N-Sulpho{[(4R,10as,10BS)-10,10-dihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl]methoxy}carboximidic acidGenerator
Chemical FormulaC10H17N7O7S
Average Molecular Mass379.350 g/mol
Monoisotopic Mass379.091 g/mol
CAS Registry Number64296-25-9
IUPAC NameNot Available
Traditional NameN-sulfo{[(4R,10aS,10bS)-10,10-dihydroxy-2,6-diimino-hexahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxy}carboximidic acid
SMILES[H][C@@]12NC(=N)N[C@]11N(CCC1(O)O)C(=N)N[C@@]2([H])COC(O)=NS(O)(=O)=O
InChI IdentifierInChI=1S/C10H17N7O7S/c11-6-14-5-4(3-24-8(18)16-25(21,22)23)13-7(12)17-2-1-9(19,20)10(5,17)15-6/h4-5,19-20H,1-3H2,(H2,12,13)(H,16,18)(H3,11,14,15)(H,21,22,23)/t4-,5-,10-/m0/s1
InChI KeyJKKCSFJSULZNDN-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
  • Hydropyrimidine
  • 1,4,5,6-tetrahydropyrimidine
  • 2-imidazoline
  • Organic sulfuric acid or derivatives
  • Pyrrolidine
  • Guanidine
  • Carbonic acid derivative
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carbonyl hydrate
  • Carboximidamide
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • 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 Solubility0.97 g/LALOGPS
logP-2ALOGPS
logP-7.9ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)-2ChemAxon
pKa (Strongest Basic)10.15ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area223.68 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity99.42 m³·mol⁻¹ChemAxon
Polarizability33.18 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, Positivesplash10-01q9-1339000000-baf1961692cc75ac4e24Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000l-1194000000-0a06a0cad5009e6861b4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0005-9310000000-870d9b13e94d70d1e3e3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00e9-5924000000-fd057c848bfc51b746c1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006t-9300000000-ed36348057fdac895aafSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dl-8900000000-e916c66b50f70baf9787Spectrum
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/SourcesGonyautoxin 5 is a paralytic shellfish toxin.
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 ID104996
Kegg Compound IDC20018
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available