Decarbamoylneosaxitoxin (CHEM027839)

Record Information
Version1.0
Creation Date2016-05-26 00:00:56 UTC
Update Date2026-08-20 07:10:20 UTC
Accession NumberCHEM027839
Identification
Common NameDecarbamoylneosaxitoxin
ClassSmall Molecule
Description
Decarbamoylneosaxitoxin is isolated from the crab Zosimus aeneus.
Contaminant Sources
  • FooDB Chemicals
  • STOFF IDENT Compounds
Contaminant Type
  • PFAS
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC9H16N6O4
Average Molecular Mass272.261 g/mol
Monoisotopic Mass272.123 g/mol
CAS Registry Number68683-58-9
IUPAC Name4-(hydroxymethyl)-2,6-diimino-decahydropyrrolo[1,2-c]purine-5,10,10-triol
Traditional Name4-(hydroxymethyl)-2,6-diimino-hexahydropyrrolo[1,2-c]purine-5,10,10-triol
SMILESOCC1C2NC(=N)NC22N(CCC2(O)O)C(=N)N1O
InChI IdentifierInChI=1S/C9H16N6O4/c10-6-12-5-4(3-16)15(19)7(11)14-2-1-8(17,18)9(5,14)13-6/h4-5,11,16-19H,1-3H2,(H3,10,12,13)
InChI KeyKUMXVBFFVVLQFX-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
  • N-hydroxyguanidine
  • Imidazolidine
  • Pyrrolidine
  • Guanidine
  • Carbonyl hydrate
  • Polyol
  • Azacycle
  • Organoheterocyclic compound
  • Carboximidamide
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Primary alcohol
  • Alcohol
  • Organic nitrogen compound
  • Organic oxygen compound
  • 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 Solubility3.68 g/LALOGPS
logP-2ALOGPS
logP-2.9ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)10.87ChemAxon
pKa (Strongest Basic)10.1ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area159.16 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity82.36 m³·mol⁻¹ChemAxon
Polarizability25.25 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
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
External Links
DrugBank IDNot Available
HMDB IDHMDB0033663
FooDB IDFDB011766
Phenol Explorer IDNot Available
KNApSAcK IDC00055233
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013654
ChEBI IDNot Available
PubChem Compound ID73001424
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.