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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-19 01:24:20 UTC
Update Date2019-11-12 17:23:31 UTC
HMDB IDHMDB0137136
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-hydroxy-2-(2-hydroxy-4-methoxyphenyl)acetic acid
Description2-hydroxy-2-(2-hydroxy-4-methoxyphenyl)acetic acid belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 2-hydroxy-2-(2-hydroxy-4-methoxyphenyl)acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-(2-hydroxy-4-methoxyphenyl)-2-oxoacetic acid. 2-hydroxy-2-(2-hydroxy-4-methoxyphenyl)acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). It is generated by cyp2c9 enzyme via a reduction-of-ketone-to-alcohol reaction. This reduction-of-ketone-to-alcohol occurs in humans.
Structure
Data?1563876638
Synonyms
ValueSource
2-Hydroxy-2-(2-hydroxy-4-methoxyphenyl)acetateGenerator
Chemical FormulaC9H10O5
Average Molecular Weight198.174
Monoisotopic Molecular Weight198.052823422
IUPAC Name2-hydroxy-2-(2-hydroxy-4-methoxyphenyl)acetic acid
Traditional Namehydroxy(2-hydroxy-4-methoxyphenyl)acetic acid
CAS Registry NumberNot Available
SMILES
COC1=CC(O)=C(C=C1)C(O)C(O)=O
InChI Identifier
InChI=1S/C9H10O5/c1-14-5-2-3-6(7(10)4-5)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)
InChI KeyHLBBQXTYDWELLT-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Alpha-hydroxy acid
  • Monocyclic benzene moiety
  • Hydroxy acid
  • Secondary alcohol
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid
  • Alcohol
  • Organooxygen compound
  • Carbonyl group
  • Aromatic alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • 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
logP0.91ALOGPS
logP0.43ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)3.1ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.15 m³·mol⁻¹ChemAxon
Polarizability18.51 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 (3 TMS) - 70eV, Positivesplash10-009t-6296100000-9ff0d343f685d34285e8Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-2900000000-365c10207cc0ec5e6f7bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ff1-0900000000-5b051579e1a8d77c15b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-bc1de7e54e03bf8c81b4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05i1-9800000000-633b420e6842568c5367Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f6t-1900000000-e55a1eb03bcefbc11e39Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fr-5900000000-36885cbfa01e52784968Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-9500000000-033b1bb5690f5037682cSpectrum
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 Compound19033010
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.