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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 03:14:58 UTC
Update Date2021-09-24 03:14:58 UTC
HMDB IDHMDB0303611
Secondary Accession NumbersNone
Metabolite Identification
Common Name6-Hydroxyluteolin 7,3',4'-trimethyl ether
Description6-hydroxyluteolin 7,3',4'-trimethyl ether is a member of the class of compounds known as 7-o-methylated flavonoids. 7-o-methylated flavonoids are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, 6-hydroxyluteolin 7,3',4'-trimethyl ether is considered to be a flavonoid lipid molecule. 6-hydroxyluteolin 7,3',4'-trimethyl ether is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 6-hydroxyluteolin 7,3',4'-trimethyl ether can be found in peppermint and pot marjoram, which makes 6-hydroxyluteolin 7,3',4'-trimethyl ether a potential biomarker for the consumption of these food products.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC18H16O7
Average Molecular Weight344.3154
Monoisotopic Molecular Weight344.089602866
IUPAC Name2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-7-methoxy-4H-chromen-4-one
Traditional Name2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-one
CAS Registry NumberNot Available
SMILES
COC1=CC2=C(C(=O)C=C(O2)C2=CC(OC)=C(OC)C=C2)C(O)=C1O
InChI Identifier
InChI=1S/C18H16O7/c1-22-11-5-4-9(6-13(11)23-2)12-7-10(19)16-14(25-12)8-15(24-3)17(20)18(16)21/h4-8,20-21H,1-3H3
InChI KeyQIEMGQKOGFTYLN-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
  • 3p-methoxyflavonoid-skeleton
  • 4p-methoxyflavonoid-skeleton
  • 7-methoxyflavonoid-skeleton
  • 5-hydroxyflavonoid
  • 6-hydroxyflavonoid
  • Flavone
  • Hydroxyflavonoid
  • Chromone
  • O-dimethoxybenzene
  • Dimethoxybenzene
  • Benzopyran
  • 1-benzopyran
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Monocyclic benzene moiety
  • Pyran
  • Vinylogous acid
  • Heteroaromatic compound
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.93ALOGPS
logP2.54ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)8.77ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area94.45 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity90.32 m³·mol⁻¹ChemAxon
Polarizability34.96 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
AllCCS[M+H]+179.72732859911
AllCCS[M+H-H2O]+176.36332859911
AllCCS[M+Na]+183.73932859911
AllCCS[M+NH4]+182.84332859911
AllCCS[M-H]-181.28732859911
AllCCS[M+Na-2H]-180.84132859911
AllCCS[M+HCOO]-180.49832859911
DeepCCS[M+H]+174.29230932474
DeepCCS[M-H]-171.93430932474
DeepCCS[M-2H]-206.11130932474
DeepCCS[M+Na]+181.33930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7,3',4'-trimethyl ether 10V, Positive-QTOFsplash10-0002-0009000000-01f3138e1cca861963eb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7,3',4'-trimethyl ether 20V, Positive-QTOFsplash10-0002-0019000000-f56b04edfcee18f67e272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7,3',4'-trimethyl ether 40V, Positive-QTOFsplash10-0a4i-0491000000-6251cc52ca57a1c997d52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7,3',4'-trimethyl ether 10V, Negative-QTOFsplash10-0006-0009000000-61b3b50c5c0afc3e0fc82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7,3',4'-trimethyl ether 20V, Negative-QTOFsplash10-002o-0049000000-712d71e66ca67f62fd312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7,3',4'-trimethyl ether 40V, Negative-QTOFsplash10-05a2-1191000000-f0e504c981d8a0798fe52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7,3',4'-trimethyl ether 10V, Negative-QTOFsplash10-0006-0009000000-72fbd0eb75bc9ea05c552021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7,3',4'-trimethyl ether 20V, Negative-QTOFsplash10-0f96-0009000000-bbf4fd36a667660edfc12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7,3',4'-trimethyl ether 10V, Positive-QTOFsplash10-0002-0009000000-5dc8eb0c39637af070862021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7,3',4'-trimethyl ether 20V, Positive-QTOFsplash10-0002-0009000000-5dc6fda56294b4fda1a72021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7,3',4'-trimethyl ether 40V, Positive-QTOFsplash10-0udi-0229000000-584522854139a142cb8f2021-10-21Wishart LabView Spectrum
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 IDFDB016701
KNApSAcK IDC00003895
Chemspider ID8195940
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10020367
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available