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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-16 05:29:05 UTC
Update Date2019-11-12 17:21:41 UTC
HMDB IDHMDB0128642
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-{[hydroxy(6-hydroxy-1-oxo-1H-isochromen-3-yl)methylidene]amino}acetic acid
Description2-{[hydroxy(6-hydroxy-1-oxo-1H-isochromen-3-yl)methylidene]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-{[hydroxy(6-hydroxy-1-oxo-1H-isochromen-3-yl)methylidene]amino}acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-{amino}acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 6-hydroxy-1-oxo-1h-isochromene-3-carboxylic acid. It is generated by Glycine N-acyltransferase (Q6IB77) enzyme via a glycination-of-aryl-acid reaction. This glycination-of-aryl-acid occurs in humans.
Structure
Data?1563875413
Synonyms
ValueSource
2-{[hydroxy(6-hydroxy-1-oxo-1H-isochromen-3-yl)methylidene]amino}acetateGenerator
Chemical FormulaC12H9NO6
Average Molecular Weight263.205
Monoisotopic Molecular Weight263.042987014
IUPAC Name2-{[hydroxy(6-hydroxy-1-oxo-1H-isochromen-3-yl)methylidene]amino}acetic acid
Traditional Name{[hydroxy(6-hydroxy-1-oxoisochromen-3-yl)methylidene]amino}acetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CN=C(O)C1=CC2=CC(O)=CC=C2C(=O)O1
InChI Identifier
InChI=1S/C12H9NO6/c14-7-1-2-8-6(3-7)4-9(19-12(8)18)11(17)13-5-10(15)16/h1-4,14H,5H2,(H,13,17)(H,15,16)
InChI KeyYKZFYPVFYNZKEI-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
  • Isocoumarin
  • Benzopyran
  • 2-benzopyran
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Lactone
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Oxacycle
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organic oxide
  • Carbonyl group
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

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
logP1.33ALOGPS
logP1.09ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)2.92ChemAxon
pKa (Strongest Basic)-0.38ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area116.42 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity64.1 m³·mol⁻¹ChemAxon
Polarizability24.52 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-0ab9-5233900000-c9b974459fa13043554aSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001c-2940000000-a748220dd0bd9cdd4bdfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9050000000-754751181c3610e645b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05i0-9010000000-4e0c38de7035d44845f9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0adi-9000000000-f8d2638ddcfcfad7e879Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1090000000-3dd381c5528350fb868eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-044i-6690000000-187d740e67e918afb387Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00xr-9700000000-1bc038a781355be937a0Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
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 Compound131834946
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Djoumbou Feunang, Yannick (2017). Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis). University of Alberta.