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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-13 17:42:43 UTC
Update Date2019-11-12 17:21:19 UTC
HMDB IDHMDB0128021
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-{[(3,4-dihydroxy-5-methoxyphenyl)(hydroxy)methylidene]amino}acetic acid
Description2-{[(3,4-dihydroxy-5-methoxyphenyl)(hydroxy)methylidene]amino}acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3,4-dihydroxy-5-methoxybenzoic 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?1563875335
Synonyms
ValueSource
2-{[(3,4-dihydroxy-5-methoxyphenyl)(hydroxy)methylidene]amino}acetateGenerator
Chemical FormulaC10H11NO6
Average Molecular Weight241.199
Monoisotopic Molecular Weight241.058637078
IUPAC Name2-{[(3,4-dihydroxy-5-methoxyphenyl)(hydroxy)methylidene]amino}acetic acid
Traditional Name{[(3,4-dihydroxy-5-methoxyphenyl)(hydroxy)methylidene]amino}acetic acid
CAS Registry NumberNot Available
SMILES
COC1=CC(=CC(O)=C1O)C(O)=NCC(O)=O
InChI Identifier
InChI=1S/C10H11NO6/c1-17-7-3-5(2-6(12)9(7)15)10(16)11-4-8(13)14/h2-3,12,15H,4H2,1H3,(H,11,16)(H,13,14)
InChI KeyUKFFJSITCNRUQV-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
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Catechol
  • Phenol ether
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Propargyl-type 1,3-dipolar organic compound
  • Carboxylic acid
  • Organic 1,3-dipolar compound
  • Carboximidic acid derivative
  • Monocarboxylic acid or derivatives
  • Carboximidic acid
  • Ether
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • 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
logP0.67ALOGPS
logP0.47ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)3.01ChemAxon
pKa (Strongest Basic)1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area119.58 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity57.06 m³·mol⁻¹ChemAxon
Polarizability22.6 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, Positivesplash10-044i-7003690000-b5c14d23c1ac94d68d1fSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-2910000000-e44fc771b5726d854841Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-2490000000-cb6610c93b3ebf7f3d71Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0601-5930000000-fa8da8c8e14593217b52Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053i-8900000000-1c34e4db64f9e757cdc9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0290000000-7f2fa7b806e6c7e30879Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006x-1980000000-ca3555fb700bf94afbb6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-7900000000-7e77e400c8b6a12270bdSpectrum
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 Compound131834396
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.