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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:36:43 UTC
Update Date2022-03-07 02:55:43 UTC
HMDB IDHMDB0038319
Secondary Accession Numbers
  • HMDB38319
Metabolite Identification
Common NameDecarbamoylsaxitoxin
DescriptionDecarbamoylsaxitoxin 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. Based on a literature review very few articles have been published on Decarbamoylsaxitoxin.
Structure
Data?1563863177
Synonyms
ValueSource
DCSTX-SaxitoxinHMDB
DecarbamylsaxitoxinHMDB
Chemical FormulaC9H16N6O3
Average Molecular Weight256.2617
Monoisotopic Molecular Weight256.128388408
IUPAC Name4-(hydroxymethyl)-2,6-diimino-decahydropyrrolo[1,2-c]purine-10,10-diol
Traditional Name4-(hydroxymethyl)-2,6-diimino-hexahydro-1H-pyrrolo[1,2-c]purine-10,10-diol
CAS Registry Number58911-04-9
SMILES
OCC1NC(=N)N2CCC(O)(O)C22NC(=N)NC12
InChI Identifier
InChI=1S/C9H16N6O3/c10-6-13-5-4(3-16)12-7(11)15-2-1-8(17,18)9(5,15)14-6/h4-5,16-18H,1-3H2,(H2,11,12)(H3,10,13,14)
InChI KeyVRRIYZJUSNMZMP-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
  • 1,3-diazinane
  • Imidazolidine
  • Pyrrolidine
  • Guanidine
  • Organoheterocyclic compound
  • Carboximidamide
  • Carbonyl hydrate
  • Azacycle
  • Organopnictogen compound
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Organic oxygen compound
  • Alcohol
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • 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 IDFDB017652
KNApSAcK IDNot Available
Chemspider ID28574223
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDecarbamoylsaxitoxin
METLIN IDNot Available
PubChem Compound14917396
PDB IDNot Available
ChEBI IDNot Available
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.. .