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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:46:22 UTC
Update Date2022-03-07 02:55:46 UTC
HMDB IDHMDB0038453
Secondary Accession Numbers
  • HMDB38453
Metabolite Identification
Common Name5,7-Dimethoxy-6-methylflavanone
Description5,7-Dimethoxy-6-methylflavanone belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, 5,7-dimethoxy-6-methylflavanone is considered to be a flavonoid. 5,7-Dimethoxy-6-methylflavanone has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make 5,7-dimethoxy-6-methylflavanone a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 5,7-Dimethoxy-6-methylflavanone.
Structure
Data?1563863200
Synonyms
ValueSource
5,7-Dimethoxy-6-C-methylflavanoneHMDB
Chemical FormulaC18H18O4
Average Molecular Weight298.3331
Monoisotopic Molecular Weight298.120509064
IUPAC Name5,7-dimethoxy-6-methyl-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one
Traditional Name5,7-dimethoxy-6-methyl-2-phenyl-2,3-dihydro-1-benzopyran-4-one
CAS Registry Number128508-16-7
SMILES
COC1=CC2=C(C(=O)CC(O2)C2=CC=CC=C2)C(OC)=C1C
InChI Identifier
InChI=1S/C18H18O4/c1-11-14(20-2)10-16-17(18(11)21-3)13(19)9-15(22-16)12-7-5-4-6-8-12/h4-8,10,15H,9H2,1-3H3
InChI KeyXYMPWWTYELQXGU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassO-methylated flavonoids
Direct Parent7-O-methylated flavonoids
Alternative Parents
Substituents
  • 5-methoxyflavonoid-skeleton
  • 7-methoxyflavonoid-skeleton
  • Flavanone
  • Flavan
  • Chromone
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Aryl alkyl ketone
  • Aryl ketone
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Ketone
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point133 - 135 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility4.96 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.012 g/LALOGPS
logP3.24ALOGPS
logP3.29ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)14.15ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.76 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity83.31 m³·mol⁻¹ChemAxon
Polarizability32.39 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+171.26631661259
DarkChem[M-H]-172.52431661259
DeepCCS[M+H]+170.66230932474
DeepCCS[M-H]-168.30430932474
DeepCCS[M-2H]-201.75630932474
DeepCCS[M+Na]+176.98330932474
AllCCS[M+H]+170.532859911
AllCCS[M+H-H2O]+166.932859911
AllCCS[M+NH4]+173.932859911
AllCCS[M+Na]+174.932859911
AllCCS[M-H]-175.232859911
AllCCS[M+Na-2H]-174.732859911
AllCCS[M+HCOO]-174.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5,7-Dimethoxy-6-methylflavanoneCOC1=CC2=C(C(=O)CC(O2)C2=CC=CC=C2)C(OC)=C1C3537.1Standard polar33892256
5,7-Dimethoxy-6-methylflavanoneCOC1=CC2=C(C(=O)CC(O2)C2=CC=CC=C2)C(OC)=C1C2545.0Standard non polar33892256
5,7-Dimethoxy-6-methylflavanoneCOC1=CC2=C(C(=O)CC(O2)C2=CC=CC=C2)C(OC)=C1C2592.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5,7-Dimethoxy-6-methylflavanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-00lr-1290000000-38646b7b74645a022ecd2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5,7-Dimethoxy-6-methylflavanone 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 - 5,7-Dimethoxy-6-methylflavanone 10V, Positive-QTOFsplash10-0002-0290000000-a62ee2ddff938fe77c922016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,7-Dimethoxy-6-methylflavanone 20V, Positive-QTOFsplash10-0002-2690000000-494b5097e9e1db4d91342016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,7-Dimethoxy-6-methylflavanone 40V, Positive-QTOFsplash10-0ap0-2900000000-49fdc3f2586e74f208782016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,7-Dimethoxy-6-methylflavanone 10V, Negative-QTOFsplash10-0002-0190000000-50dd932bd56556ec56f32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,7-Dimethoxy-6-methylflavanone 20V, Negative-QTOFsplash10-0002-1390000000-e2e46cdc78bce454ad2d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,7-Dimethoxy-6-methylflavanone 40V, Negative-QTOFsplash10-0ug0-5940000000-2f2d5a54aaf629575a072016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,7-Dimethoxy-6-methylflavanone 10V, Positive-QTOFsplash10-0002-0490000000-e6e2f171ed3c8a20587f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,7-Dimethoxy-6-methylflavanone 20V, Positive-QTOFsplash10-0002-0900000000-4141617a39b42143a0252021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,7-Dimethoxy-6-methylflavanone 40V, Positive-QTOFsplash10-0f6t-0900000000-b36aeb2f66c56162d1b62021-09-22Wishart 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 IDFDB017812
KNApSAcK IDC00008420
Chemspider ID22370032
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14583632
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1868421
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.. .