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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2017-08-02 20:48:28 UTC
Update Date2019-07-23 08:40:27 UTC
HMDB IDHMDB0094786
Secondary Accession Numbers
  • HMDB94786
Metabolite Identification
Common Name2,3-octadienoylglycine
Description2-[(1-hydroxyocta-2,3-dien-1-ylidene)amino]acetic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. 2-[(1-hydroxyocta-2,3-dien-1-ylidene)amino]acetic acid is a moderately basic compound (based on its pKa).
Structure
Data?1563871227
Synonyms
ValueSource
2-[(1-Hydroxyocta-2,3-dien-1-ylidene)amino]acetateGenerator
Chemical FormulaC10H15NO3
Average Molecular Weight197.234
Monoisotopic Molecular Weight197.105193347
IUPAC Name2-[(1-hydroxyocta-2,3-dien-1-ylidene)amino]acetic acid
Traditional Name[(1-hydroxyocta-2,3-dien-1-ylidene)amino]acetic acid
CAS Registry NumberNot Available
SMILES
CCCCC=C=CC(O)=NCC(O)=O
InChI Identifier
InChI=1S/C10H15NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h5,7H,2-4,8H2,1H3,(H,11,12)(H,13,14)
InChI KeyVXFXBBXBCRQPGC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-alpha amino acids
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.08ALOGPS
logP2.09ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)3.76ChemAxon
pKa (Strongest Basic)1.93ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area69.89 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity54.37 m³·mol⁻¹ChemAxon
Polarizability21.86 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0096-9400000000-77760b8c3bf14113d970Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00fr-9031000000-67f8578176cec756f767Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-1877f2687d288c04a683Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006t-3900000000-0bffe42a3b42e624f3f5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dl-9100000000-686ed9d351c7051eb095Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dj-9600000000-4110fe7d6d8ead5a908bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-730d81976144f5a77450Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0adi-9000000000-b891eca8782691e96eceSpectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (24-38years old)Not Specified
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802966
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 ReferencesNot Available