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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2017-08-02 20:47:32 UTC
Update Date2019-07-23 08:40:22 UTC
HMDB IDHMDB0094744
Secondary Accession Numbers
  • HMDB94744
Metabolite Identification
Common Name2-hydroxyoct-7-enoylglycine
Description2-hydroxyoct-7-enoylglycine 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-hydroxyoct-7-enoylglycine is a moderately basic compound (based on its pKa). 2-Hydroxyoct-7-enoylglycine is classified as a member of the 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-Hydroxyoct-7-enoylglycine is considered to be slightly soluble (in water) and acidic.
Structure
Data?1563871222
Synonyms
ValueSource
2-[(1,2-Dihydroxyoct-7-en-1-ylidene)amino]acetateHMDB
Chemical FormulaC10H17NO4
Average Molecular Weight215.249
Monoisotopic Molecular Weight215.115758031
IUPAC Name2-[(1,2-dihydroxyoct-7-en-1-ylidene)amino]acetic acid
Traditional Name[(1,2-dihydroxyoct-7-en-1-ylidene)amino]acetic acid
CAS Registry NumberNot Available
SMILES
OC(CCCCC=C)C(O)=NCC(O)=O
InChI Identifier
InChI=1S/C10H17NO4/c1-2-3-4-5-6-8(12)10(15)11-7-9(13)14/h2,8,12H,1,3-7H2,(H,11,15)(H,13,14)
InChI KeyWDLQQHSWCICRFY-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
  • Secondary alcohol
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • 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
logP0.79ALOGPS
logP1.24ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)3.69ChemAxon
pKa (Strongest Basic)1.12ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area90.12 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity55.14 m³·mol⁻¹ChemAxon
Polarizability22.72 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, Positivesplash10-0ffx-9500000000-4ac954bc7f0b11eadf94Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-02ig-9304200000-9261fae9704ec3963b2aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-2690000000-c4f484e192c9607ceed1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0229-8920000000-fe0ed4e8ef021b457443Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9100000000-ae26684a01167de7c0a1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9220000000-20b09abb0ac7e8906e47Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9100000000-c6313ac61b8ba9a42b31Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0adi-9000000000-6abc5051df0722387beeSpectrum
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
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 Compound131802924
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