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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-19 01:42:02 UTC
Update Date2019-11-12 17:23:32 UTC
HMDB IDHMDB0137260
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-[(4E)-3-hydroxydec-4-en-1-yl]-2-methoxyphenol
Description4-[(4E)-3-hydroxydec-4-en-1-yl]-2-methoxyphenol 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. 4--2-methoxyphenol is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of (4e)-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one. 4-[(4E)-3-hydroxydec-4-en-1-yl]-2-methoxyphenol is an extremely weak basic (essentially neutral) compound (based on its pKa). This reduction-of-ketone-to-alcohol occurs in humans. It is generated by cyp2c9 enzyme via a reduction-of-ketone-to-alcohol reaction.
Structure
Data?1563876658
SynonymsNot Available
Chemical FormulaC17H26O3
Average Molecular Weight278.392
Monoisotopic Molecular Weight278.188194697
IUPAC Name4-[(4E)-3-hydroxydec-4-en-1-yl]-2-methoxyphenol
Traditional Name4-[(4E)-3-hydroxydec-4-en-1-yl]-2-methoxyphenol
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCC)=C(\[H])C(O)CCC1=CC(OC)=C(O)C=C1
InChI Identifier
InChI=1S/C17H26O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,15,18-19H,3-6,9,11H2,1-2H3/b8-7+
InChI KeyQZISWBXLHCPYIY-BQYQJAHWSA-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
  • Fatty alcohol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Fatty acyl
  • Secondary alcohol
  • Ether
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen 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
logP4.59ALOGPS
logP4.43ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)10.28ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.69 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity83.58 m³·mol⁻¹ChemAxon
Polarizability33.31 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 (2 TMS) - 70eV, Positivesplash10-0a4i-9115500000-2621b785fc55b1df24bfSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-4920000000-06981fb112f8892e9432Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03fr-0190000000-6b369130c8cb708127aeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01sr-9770000000-ef19cbceeb9548b4a291Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000f-9400000000-47b67595da54efa746bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-66fb0879306a692033d9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0190000000-b9d6af9823fe2f0a3881Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01s2-2960000000-d2348a6212ccff2065f2Spectrum
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 ID8036161
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9860462
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.