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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2017-08-02 20:47:53 UTC
Update Date2019-07-23 08:40:25 UTC
HMDB IDHMDB0094773
Secondary Accession Numbers
  • HMDB94773
Metabolite Identification
Common Name7-hydroxyoct-1-enoylglycine
Description7-Hydroxyoct-1-enoylglycine is classified as a member of the Alpha amino acids. Alpha amino acids are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). 7-Hydroxyoct-1-enoylglycine is considered to be slightly soluble (in water) and acidic.
Structure
Data?1563871225
Synonyms
ValueSource
2-[(7-Hydroxy-1-oxooct-1-en-2-yl)amino]acetateGenerator
Chemical FormulaC10H17NO4
Average Molecular Weight215.249
Monoisotopic Molecular Weight215.115758031
IUPAC Name2-[(7-hydroxy-1-oxooct-1-en-2-yl)amino]acetic acid
Traditional Name[(7-hydroxy-1-oxooct-1-en-2-yl)amino]acetic acid
CAS Registry NumberNot Available
SMILES
CC(O)CCCCC(NCC(O)=O)=C=O
InChI Identifier
InChI=1S/C10H17NO4/c1-8(13)4-2-3-5-9(7-12)11-6-10(14)15/h8,11,13H,2-6H2,1H3,(H,14,15)
InChI KeyZWSYNMIHTCQVON-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
  • Secondary alcohol
  • Carboxylic acid
  • Secondary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Ynolate
  • Secondary amine
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • 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
logP0.7ALOGPS
logP0.24ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)3.59ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.63 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity54.12 m³·mol⁻¹ChemAxon
Polarizability22.78 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, Positivesplash10-004m-9500000000-e082a32fecf5bfb89535Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00g3-9442000000-825003a4b37ae845dce2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0790000000-a4915ee62fbd2cfee072Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03ka-1930000000-fd0036e3c4595ead101aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-074l-9300000000-9951ad9892267e50c403Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0920000000-9c767450105f541fed40Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kgk-2900000000-30c10fab3887da0910e3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9500000000-fd308696dc6f0afb8b27Spectrum
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 Compound131802953
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