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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2017-08-02 20:48:04 UTC
Update Date2019-07-23 08:40:26 UTC
HMDB IDHMDB0094777
Secondary Accession Numbers
  • HMDB94777
Metabolite Identification
Common Name7-hydroxyoct-5-enoylglycine
Description7-hydroxyoct-5-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. 7-hydroxyoct-5-enoylglycine is a moderately basic compound (based on its pKa). 7-Hydroxyoct-5-enoylglycine is classified as a member of the N-acyl-alpha amino acids. 7-Hydroxyoct-5-enoylglycine is considered to be practically insoluble (in water) and acidic. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
Structure
Data?1563871226
Synonyms
ValueSource
2-[(1,7-Dihydroxyoct-5-en-1-ylidene)amino]acetateHMDB
Chemical FormulaC10H17NO4
Average Molecular Weight215.249
Monoisotopic Molecular Weight215.115758031
IUPAC Name2-[(1,7-dihydroxyoct-5-en-1-ylidene)amino]acetic acid
Traditional Name[(1,7-dihydroxyoct-5-en-1-ylidene)amino]acetic acid
CAS Registry NumberNot Available
SMILES
CC(O)C=CCCCC(O)=NCC(O)=O
InChI Identifier
InChI=1S/C10H17NO4/c1-8(12)5-3-2-4-6-9(13)11-7-10(14)15/h3,5,8,12H,2,4,6-7H2,1H3,(H,11,13)(H,14,15)
InChI KeyQQPYXKJHQDQBDI-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
logP0.52ALOGPS
logP0.74ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)4.03ChemAxon
pKa (Strongest Basic)1.96ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area90.12 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity56.31 m³·mol⁻¹ChemAxon
Polarizability22.75 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, Positivesplash10-00dl-9500000000-b77058e7ebd9aebcf49aSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-014i-9525700000-f598c8364526f992a415Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0790000000-c56ef949516929ae5457Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-022a-3930000000-91d88982e50c7de3cff5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dl-9200000000-c579b2f276a7813d672dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dj-9820000000-54e316a266af3cc85e62Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9200000000-2fb1cc6e23edbed4baa8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05i0-9000000000-596466a42f0835d1212eSpectrum
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 CompoundNot Available
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