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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2017-08-02 20:47:30 UTC
Update Date2019-07-23 08:40:22 UTC
HMDB IDHMDB0094738
Secondary Accession Numbers
  • HMDB94738
Metabolite Identification
Common Name2-hydroxyoct-1-enoylglycine
Description2-[(2-hydroxy-1-oxooct-1-en-3-yl)amino]acetic acid belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). 2-[(2-hydroxy-1-oxooct-1-en-3-yl)amino]acetic acid is a very strong basic compound (based on its pKa).
Structure
Data?1563871222
Synonyms
ValueSource
2-[(2-Hydroxy-1-oxooct-1-en-3-yl)amino]acetateGenerator
Chemical FormulaC10H17NO4
Average Molecular Weight215.249
Monoisotopic Molecular Weight215.115758031
IUPAC Name2-[(2-hydroxy-1-oxooct-1-en-3-yl)amino]acetic acid
Traditional Name[(2-hydroxy-1-oxooct-1-en-3-yl)amino]acetic acid
CAS Registry NumberNot Available
SMILES
CCCCCC(NCC(O)=O)C(O)=C=O
InChI Identifier
InChI=1S/C10H17NO4/c1-2-3-4-5-8(9(13)7-12)11-6-10(14)15/h8,11,13H,2-6H2,1H3,(H,14,15)
InChI KeyWIJZSYSJSHFAQF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Amino acid
  • Carboxylic acid
  • Secondary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Secondary amine
  • Ynolate
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Organopnictogen 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
logP-0.06ALOGPS
logP-1.3ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)1.46ChemAxon
pKa (Strongest Basic)7.91ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.63 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity53.73 m³·mol⁻¹ChemAxon
Polarizability22.72 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, Positivesplash10-0006-9800000000-9b05d3120a9a4b669a28Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00g3-9251000000-a6af33e56ebc44f6ae42Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0590000000-c8c960383fec1c5ebdf0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01p9-1920000000-e6356a46174a76ef5212Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-9400000000-5628d0434907603eccb6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01b9-0960000000-504cea75dce6cd60c10dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-3910000000-0599b76d58b869a7fbe0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9700000000-da4e74c0849fbac032e7Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not Quantified Adult (24-38years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB 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 Compound131802918
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