Protogonyautoxin 4 (CHEM027705)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:55:31 UTC
Update Date2016-11-09 01:18:30 UTC
Accession NumberCHEM027705
Identification
Common NameProtogonyautoxin 4
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-Sulfo{[5,10,10-trihydroxy-2,6-diimino-9-(sulfooxy)-decahydropyrrolo[1,2-c]purin-4-yl]methoxy}carboximidateGenerator
N-Sulpho{[5,10,10-trihydroxy-2,6-diimino-9-(sulphooxy)-decahydropyrrolo[1,2-c]purin-4-yl]methoxy}carboximidateGenerator
N-Sulpho{[5,10,10-trihydroxy-2,6-diimino-9-(sulphooxy)-decahydropyrrolo[1,2-c]purin-4-yl]methoxy}carboximidic acidGenerator
Chemical FormulaC10H17N7O12S2
Average Molecular Mass491.400 g/mol
Monoisotopic Mass491.038 g/mol
CAS Registry Number89674-98-6
IUPAC NameN-sulfo{[5,10,10-trihydroxy-2,6-diimino-9-(sulfooxy)-decahydropyrrolo[1,2-c]purin-4-yl]methoxy}carboximidic acid
Traditional NameN-sulfo{[5,10,10-trihydroxy-2,6-diimino-9-(sulfooxy)-hexahydropyrrolo[1,2-c]purin-4-yl]methoxy}carboximidic acid
SMILES[H]N=C1N2CC(OS(O)(=O)=O)C(O)(O)C22NC(=N)NC2C(COC(O)=NS(O)(=O)=O)N1O
InChI IdentifierInChI=1S/C10H17N7O12S2/c11-6-13-5-3(2-28-8(18)15-30(22,23)24)17(21)7(12)16-1-4(29-31(25,26)27)10(19,20)9(5,16)14-6/h3-5,12,19-21H,1-2H2,(H,15,18)(H3,11,13,14)(H,22,23,24)(H,25,26,27)/b12-7+
InChI KeyHUDHMIUZDXZZRC-KPKJPENVSA-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
  • Alkaloid or derivatives
  • Imidazopyrimidine
  • Sulfuric acid ester
  • Alkyl sulfate
  • N-hydroxyguanidine
  • Sulfate-ester
  • Sulfuric acid monoester
  • 1,3-diazinane
  • Pyrrolidine
  • Organic sulfuric acid or derivatives
  • Imidazolidine
  • Guanidine
  • Azacycle
  • Organoheterocyclic compound
  • Carboximidamide
  • Polyol
  • Carbonyl hydrate
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.35 g/LALOGPS
logP-2.5ALOGPS
logP-4.1ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)8.41ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area298.72 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity112.69 m³·mol⁻¹ChemAxon
Polarizability40.42 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, Positivesplash10-006x-1303900000-b3306c42f49c249317edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fdo-1129400000-c77006fc1332231fbc5eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006y-9303000000-f1f954eb7d3f93468c42Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-1303900000-b3306c42f49c249317edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fdo-1129400000-c77006fc1332231fbc5eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006y-9303000000-f1f954eb7d3f93468c42Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00e9-5902500000-0213463d88672974e652Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006t-9402100000-29cc7920ec586867a0f1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-3902000000-3682d70b8b5d3788abfbSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
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 IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available