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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-17 00:18:04 UTC
Update Date2019-11-12 17:22:20 UTC
HMDB IDHMDB0130445
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-{[hydroxy(2,3,4,6-tetrahydroxyphenyl)methylidene]amino}acetic acid
Description2-{[hydroxy(2,3,4,6-tetrahydroxyphenyl)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(2,3,4,6-tetrahydroxyphenyl)methylidene]amino}acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). It is generated by Glycine N-acyltransferase (Q6IB77) enzyme via a glycination-of-aryl-acid reaction. This glycination-of-aryl-acid occurs in humans. 2-{amino}acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2,3,4,6-tetrahydroxybenzoic acid.
Structure
Data?1563875648
Synonyms
ValueSource
2-{[hydroxy(2,3,4,6-tetrahydroxyphenyl)methylidene]amino}acetateGenerator
Chemical FormulaC9H9NO7
Average Molecular Weight243.171
Monoisotopic Molecular Weight243.037901634
IUPAC Name2-{[hydroxy(2,3,4,6-tetrahydroxyphenyl)methylidene]amino}acetic acid
Traditional Name{[hydroxy(2,3,4,6-tetrahydroxyphenyl)methylidene]amino}acetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CN=C(O)C1=C(O)C(O)=C(O)C=C1O
InChI Identifier
InChI=1S/C9H9NO7/c11-3-1-4(12)7(15)8(16)6(3)9(17)10-2-5(13)14/h1,11-12,15-16H,2H2,(H,10,17)(H,13,14)
InChI KeyPYZNKXANEQSKAW-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
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Polyol
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxide
  • Carbonyl group
  • Hydrocarbon derivative
  • 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
logP0.31ALOGPS
logP1.43ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)2.7ChemAxon
pKa (Strongest Basic)0.084ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area150.81 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity54.56 m³·mol⁻¹ChemAxon
Polarizability21.16 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01b9-2920000000-0ea1a851a590d80f20faSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2390000000-0beacde20dbb0e507890Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-062a-6930000000-ddd5b56aae61497a115aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03k9-9700000000-90aa173eeef2e97e51f0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0390000000-a3fe28976981dd383e45Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-1920000000-356d80739c6c2f0c1088Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-022c-9800000000-d13fd30539988594ae4bSpectrum
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 Compound131836582
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.