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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:40:56 UTC
Update Date2022-03-07 02:56:29 UTC
HMDB IDHMDB0040137
Secondary Accession Numbers
  • HMDB40137
Metabolite Identification
Common NameDecarbamoylgonyautoxin III
DescriptionDecarbamoylgonyautoxin III 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. Decarbamoylgonyautoxin III has been detected, but not quantified in, mollusks. This could make decarbamoylgonyautoxin III a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Decarbamoylgonyautoxin III.
Structure
Data?1563863495
Synonyms
ValueSource
[10,10-Dihydroxy-4-(hydroxymethyl)-2,6-diimino-decahydropyrrolo[1,2-c]purin-9-yl]oxidanesulfonateHMDB
[10,10-Dihydroxy-4-(hydroxymethyl)-2,6-diimino-decahydropyrrolo[1,2-c]purin-9-yl]oxidanesulphonateHMDB
[10,10-Dihydroxy-4-(hydroxymethyl)-2,6-diimino-decahydropyrrolo[1,2-c]purin-9-yl]oxidanesulphonic acidHMDB
Chemical FormulaC9H16N6O7S
Average Molecular Weight352.324
Monoisotopic Molecular Weight352.080117586
IUPAC Name[10,10-dihydroxy-4-(hydroxymethyl)-2,6-diimino-decahydropyrrolo[1,2-c]purin-9-yl]oxidanesulfonic acid
Traditional Name[10,10-dihydroxy-4-(hydroxymethyl)-2,6-diimino-hexahydro-1H-pyrrolo[1,2-c]purin-9-yl]oxidanesulfonic acid
CAS Registry Number87038-53-7
SMILES
OCC1NC(=N)N2CC(OS(O)(=O)=O)C(O)(O)C22NC(=N)NC12
InChI Identifier
InChI=1S/C9H16N6O7S/c10-6-13-5-3(2-16)12-7(11)15-1-4(22-23(19,20)21)9(17,18)8(5,15)14-6/h3-5,16-18H,1-2H2,(H2,11,12)(H3,10,13,14)(H,19,20,21)
InChI KeyAJLCXXKDNUGKKH-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.
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
  • Sulfuric acid monoester
  • Sulfate-ester
  • Alkyl sulfate
  • Sulfuric acid ester
  • 2-imidazoline
  • Organic sulfuric acid or derivatives
  • Pyrrolidine
  • Guanidine
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carbonyl hydrate
  • Carboximidamide
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organooxygen compound
  • Primary alcohol
  • Alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • 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
Predicted Chromatographic Properties
Spectra
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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019833
KNApSAcK IDNot Available
Chemspider ID26502476
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53461858
PDB IDNot Available
ChEBI ID166661
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .