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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:37:03 UTC
Update Date2019-07-23 06:06:32 UTC
HMDB IDHMDB0030481
Secondary Accession Numbers
  • HMDB30481
Metabolite Identification
Common NameAgrocybin
DescriptionAgrocybin belongs to the class of organic compounds known as primary carboxylic acid amides. Primary carboxylic acid amides are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2. Thus, agrocybin is considered to be a fatty amide lipid molecule. Agrocybin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Agrocybin has been detected, but not quantified in, mushrooms. This could make agrocybin a potential biomarker for the consumption of these foods.
Structure
Data?1563861991
Synonyms
ValueSource
8-Hydroxy-2,4,6-octatriynamideHMDB
Chemical FormulaC8H5NO2
Average Molecular Weight147.1308
Monoisotopic Molecular Weight147.032028409
IUPAC Name8-hydroxyocta-2,4,6-triynimidic acid
Traditional Name8-hydroxyocta-2,4,6-triynimidic acid
CAS Registry Number544-44-5
SMILES
OCC#CC#CC#CC(O)=N
InChI Identifier
InChI=1S/C8H5NO2/c9-8(11)6-4-2-1-3-5-7-10/h10H,7H2,(H2,9,11)
InChI KeyOXONWCQUZYDTNF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as primary carboxylic acid amides. Primary carboxylic acid amides are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentPrimary carboxylic acid amides
Alternative Parents
Substituents
  • Primary carboxylic acid amide
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point130 - 140 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.056 g/LALOGPS
logP0.47ALOGPS
logP0.7ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)6ChemAxon
pKa (Strongest Basic)3.89ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area64.31 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.95 m³·mol⁻¹ChemAxon
Polarizability15.47 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ged-3900000000-91fd946ab5d60fe2296aSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00di-9370000000-551199b8897584f19a1fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000t-0900000000-2ee2b84cfa973832e1caSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-eb4002931ddc27043c50Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-7900000000-c80403cc6f72fd3e44daSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-76246977139b6db8b140Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-4900000000-0e290a18c738ecbb48b8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-b38b9045974c939cbbb7Spectrum
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 IDFDB002350
KNApSAcK IDC00021684
Chemspider ID10538
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11004
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH 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.. .