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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-16 05:22:12 UTC
Update Date2019-11-12 17:21:41 UTC
HMDB IDHMDB0128628
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-{[hydroxy(1-oxo-1H-isochromen-3-yl)methylidene]amino}acetic acid
Description2-{[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(1-oxo-1H-isochromen-3-yl)methylidene]amino}acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). This glycination-of-aryl-acid occurs in humans. It is generated by Glycine N-acyltransferase (Q6IB77) enzyme via a glycination-of-aryl-acid reaction. 2-{amino}acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 1-oxo-1h-isochromene-3-carboxylic acid.
Structure
Data?1563875411
Synonyms
ValueSource
2-{[hydroxy(1-oxo-1H-isochromen-3-yl)methylidene]amino}acetateGenerator
Chemical FormulaC12H9NO5
Average Molecular Weight247.206
Monoisotopic Molecular Weight247.048072394
IUPAC Name2-{[hydroxy(1-oxo-1H-isochromen-3-yl)methylidene]amino}acetic acid
Traditional Name{[hydroxy(1-oxoisochromen-3-yl)methylidene]amino}acetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CN=C(O)C1=CC2=CC=CC=C2C(=O)O1
InChI Identifier
InChI=1S/C12H9NO5/c14-10(15)6-13-11(16)9-5-7-3-1-2-4-8(7)12(17)18-9/h1-5H,6H2,(H,13,16)(H,14,15)
InChI KeyCXCSWOTTXDJERI-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
  • 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
logP1.06ALOGPS
logP1.4ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)3.18ChemAxon
pKa (Strongest Basic)-0.17ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area96.19 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity62.12 m³·mol⁻¹ChemAxon
Polarizability23.49 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 (2 TMS) - 70eV, Positivesplash10-00di-9678000000-0f3929e00e54de8128fbSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0g6r-2940000000-fb3b9c989425fe89fa00Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9050000000-91c3a7c4525d9e1346adSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9020000000-e4d465b8ef490df50617Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0adi-9000000000-d74df9d3de59eb6ff1bcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1090000000-d4eeab370d4a4d01b9ccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fka-6690000000-35b8a1c2267d4ecf2d8cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fk9-9700000000-506311e5e60824fdb9ceSpectrum
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 Compound131834932
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 References
  1. Djoumbou Feunang, Yannick (2017). Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis). University of Alberta.