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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:45:13 UTC
Update Date2021-10-13 06:37:14 UTC
HMDB IDHMDB0033979
Secondary Accession Numbers
  • HMDB33979
Metabolite Identification
Common Name7-Hydroxy-2-methylisoflavone
Description7-Hydroxy-2-methylisoflavone belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Thus, 7-hydroxy-2-methylisoflavone is considered to be a flavonoid. 7-Hydroxy-2-methylisoflavone has been detected, but not quantified in, several different foods, such as herbal tea, green tea, red tea, black tea, and herbs and spices. This could make 7-hydroxy-2-methylisoflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 7-Hydroxy-2-methylisoflavone.
Structure
Data?1563862490
Synonyms
ValueSource
7-Hydroxy-2-methyl-3-phenyl-4H-1-benzopyran-4-one, 9ciHMDB
7-Hydroxy-2-methyl-3-phenyl-4H-chromen-4-oneHMDB
Chemical FormulaC16H12O3
Average Molecular Weight252.2647
Monoisotopic Molecular Weight252.07864425
IUPAC Name7-hydroxy-2-methyl-3-phenyl-4H-chromen-4-one
Traditional Name7-hydroxy-2-methyl-3-phenylchromen-4-one
CAS Registry Number2859-88-3
SMILES
CC1=C(C(=O)C2=C(O1)C=C(O)C=C2)C1=CC=CC=C1
InChI Identifier
InChI=1S/C16H12O3/c1-10-15(11-5-3-2-4-6-11)16(18)13-8-7-12(17)9-14(13)19-10/h2-9,17H,1H3
InChI KeyBBCDTCKKROIGAB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassIsoflav-2-enes
Direct ParentIsoflavones
Alternative Parents
Substituents
  • Hydroxyisoflavonoid
  • Isoflavone
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Monocyclic benzene moiety
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Oxacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point240 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility77.29 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.063 g/LALOGPS
logP10(3.71) g/LALOGPS
logP10(3.24) g/LChemAxon
logS10(-3.6) g/LALOGPS
pKa (Strongest Acidic)6.47ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity73.54 m³·mol⁻¹ChemAxon
Polarizability26.76 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+157.48531661259
DarkChem[M-H]-156.62631661259

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
7-Hydroxy-2-methylisoflavone,1TMS,#1CC1=C(C2=CC=CC=C2)C(=O)C2=CC=C(O[Si](C)(C)C)C=C2O12527.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
7-Hydroxy-2-methylisoflavone,1TBDMS,#1CC1=C(C2=CC=CC=C2)C(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O12790.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 7-Hydroxy-2-methylisoflavone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uki-0290000000-4eb26d24aca0250a15632017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Hydroxy-2-methylisoflavone GC-MS (1 TMS) - 70eV, Positivesplash10-00di-4396000000-e3706b4b4bf685b5b3d22017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Hydroxy-2-methylisoflavone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Hydroxy-2-methylisoflavone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hydroxy-2-methylisoflavone 10V, Positive-QTOFsplash10-0udi-0090000000-6cc9c03d10d9e05773a92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hydroxy-2-methylisoflavone 20V, Positive-QTOFsplash10-0udi-0090000000-93e0debb96bc6b7166d52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hydroxy-2-methylisoflavone 40V, Positive-QTOFsplash10-000l-3970000000-b73cef2c24642d4d56472016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hydroxy-2-methylisoflavone 10V, Negative-QTOFsplash10-0udi-0090000000-9b22a0fedc6a830f4b0b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hydroxy-2-methylisoflavone 20V, Negative-QTOFsplash10-0udi-0090000000-348fdfdb29e4084fc1a22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hydroxy-2-methylisoflavone 40V, Negative-QTOFsplash10-0670-4940000000-5b49db4a7162cdd8dd3d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hydroxy-2-methylisoflavone 10V, Positive-QTOFsplash10-0udi-0090000000-8d91e33e4298322ba53d2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hydroxy-2-methylisoflavone 20V, Positive-QTOFsplash10-0udi-0090000000-2ff4ff18f1e08338b0902021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hydroxy-2-methylisoflavone 40V, Positive-QTOFsplash10-00ko-6910000000-91a595f34824e0b31ddd2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hydroxy-2-methylisoflavone 10V, Negative-QTOFsplash10-0udi-0090000000-aedd17caff57899b7eff2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hydroxy-2-methylisoflavone 20V, Negative-QTOFsplash10-0udi-0090000000-aedd17caff57899b7eff2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hydroxy-2-methylisoflavone 40V, Negative-QTOFsplash10-07ie-0950000000-051563aba2bf4352ef982021-09-25Wishart LabView Spectrum
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
FooDB IDFDB012211
KNApSAcK IDC00009379
Chemspider ID4529060
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5380976
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1839591
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.. .