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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:56:53 UTC
Update Date2019-07-23 06:24:32 UTC
HMDB IDHMDB0037686
Secondary Accession Numbers
  • HMDB37686
Metabolite Identification
Common Name7-Hydroxy-5-methoxyflavan
Description7-Hydroxy-5-methoxyflavan is isolated from the pith of sago palm.
Structure
Data?1563863072
Synonyms
ValueSource
(2S)-5-Methoxy flavan-7-olHMDB
3,4-dihydro-5-Methoxy-2-phenyl-2H-1-benzopyran-7-olHMDB
Chemical FormulaC16H16O3
Average Molecular Weight256.2964
Monoisotopic Molecular Weight256.109944378
IUPAC Name5-methoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-7-ol
Traditional Name5-methoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-7-ol
CAS Registry Number35290-20-1
SMILES
COC1=C2CCC(OC2=CC(O)=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C16H16O3/c1-18-15-9-12(17)10-16-13(15)7-8-14(19-16)11-5-3-2-4-6-11/h2-6,9-10,14,17H,7-8H2,1H3
InChI KeyUNCVBXFEZHBZKN-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as 5-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C5 atom of the flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassO-methylated flavonoids
Direct Parent5-O-methylated flavonoids
Alternative Parents
Substituents
  • 5-methoxyflavonoid-skeleton
  • Hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Flavan
  • 1-benzopyran
  • Methoxyphenol
  • Benzopyran
  • Chromane
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point96 - 97 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.025 g/LALOGPS
logP3.47ALOGPS
logP3.62ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)9.85ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity73.16 m³·mol⁻¹ChemAxon
Polarizability28.22 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-1390000000-09548eab422135c63a51JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-03k9-5196000000-04bfff5a3eec66056be5JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0590000000-198e1d97180febb31f5aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0910000000-7ba32e2e03d34f6dbcecJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kr-2900000000-6159628675051d7d5c0aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-7eb0c67dec09e48fad84JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pb9-1590000000-19b577607591f1c7234eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-8920000000-29e8306ebf7a7e0cc222JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Membrane
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
FoodDB IDFDB016813
KNApSAcK IDC00008750
Chemspider ID303396
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound342294
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .