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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-18 16:42:53 UTC
Update Date2019-11-12 17:23:29 UTC
HMDB IDHMDB0135908
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid
Description2-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propanoic acid. It is generated by unspecified-gutmicro enzyme via an alpha-oxidation-of-carbxoylic-acid reaction. This alpha-oxidation-of-carbxoylic-acid occurs in human gut microbiota.
Structure
Data?1563876436
Synonyms
ValueSource
4-Hydroxy-3-prenylmandelic acidChEBI
3-Dimethylallyl-4-hydroxymandelateKegg
4-Hydroxy-3-prenylmandelateGenerator
3-Dimethylallyl-4-hydroxymandelic acidGenerator
2-Hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetateGenerator
Chemical FormulaC13H16O4
Average Molecular Weight236.267
Monoisotopic Molecular Weight236.104858995
IUPAC Name2-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid
Traditional Namehydroxy[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid
CAS Registry NumberNot Available
SMILES
CC(C)=CCC1=CC(=CC=C1O)C(O)C(O)=O
InChI Identifier
InChI=1S/C13H16O4/c1-8(2)3-4-9-7-10(5-6-11(9)14)12(15)13(16)17/h3,5-7,12,14-15H,4H2,1-2H3,(H,16,17)
InChI KeyVBHJEUYYPUPECH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub Class1-hydroxy-2-unsubstituted benzenoids
Direct Parent1-hydroxy-2-unsubstituted benzenoids
Alternative Parents
Substituents
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alpha-hydroxy acid
  • Monocyclic benzene moiety
  • Hydroxy acid
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Organooxygen compound
  • Aromatic alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
logP2.14ALOGPS
logP2.32ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)3.74ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity64.93 m³·mol⁻¹ChemAxon
Polarizability24.95 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, Positivesplash10-000i-4029400000-51f44ffe57902d2cbcb5Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-2910000000-ae967c7acb6d3e247333Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00ku-1690000000-607f11131e3a5ba682b8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0cdu-4920000000-696b2589de7594e4ae22Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9700000000-be7a339302c7deffd290Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0590000000-3ee2b6e204ee175a147eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03y3-0950000000-c6edb722bdff962f60a6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08fr-1900000000-66de5ed6bb8cb32b7ae1Spectrum
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 ID391946
KEGG Compound IDC12457
BioCyc IDCPD-15502
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound443851
PDB IDNot Available
ChEBI ID31112
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.