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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-18 01:34:04 UTC
Update Date2019-11-12 17:22:56 UTC
HMDB IDHMDB0134101
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}acetic acid
Description2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2,3-dihydroxybenzoic 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?1563876151
Synonyms
ValueSource
2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}acetateGenerator
Chemical FormulaC9H9NO5
Average Molecular Weight211.173
Monoisotopic Molecular Weight211.048072394
IUPAC Name2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}acetic acid
Traditional Name{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}acetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CN=C(O)C1=C(O)C(O)=CC=C1
InChI Identifier
InChI=1S/C9H9NO5/c11-6-3-1-2-5(8(6)14)9(15)10-4-7(12)13/h1-3,11,14H,4H2,(H,10,15)(H,12,13)
InChI KeyQEQVYIIYYNYLHC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentHippuric acids
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Hippuric acid
  • Alpha-amino acid or derivatives
  • Salicylic acid or derivatives
  • Salicylamide
  • Benzoyl
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Vinylogous acid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP0.82ALOGPS
logP1.39ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)3.11ChemAxon
pKa (Strongest Basic)0.78ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area110.35 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity50.6 m³·mol⁻¹ChemAxon
Polarizability19.46 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-0040-3001900000-fa3e87afe2d689afc6f8Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-1900000000-413e5c33d3eb8d52b952Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-3690000000-952875453a816a3dff1aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05tr-5910000000-f8f0b4530a5090e6cefbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0adi-9200000000-8fdd59128f5c296c1b0aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0490000000-bdf60bd84c54b20c08ecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fr-1930000000-e4528a7805b60a7a22a7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-9500000000-155dbe38a61c44a47409Spectrum
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 IDFDB091117
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 References
  1. Djoumbou Feunang, Yannick (2017). Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis). University of Alberta.