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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:17:53 UTC
Update Date2021-09-26 22:56:54 UTC
HMDB IDHMDB0247289
Secondary Accession NumbersNone
Metabolite Identification
Common Name7,4'-Dihydroxy-8-methylflavan
Description7,4'-Dihydroxy-8-methylflavan belongs to the class of organic compounds known as 7-hydroxyflavonoids. These are flavonoids that bear one hydroxyl group at the C-7 position of the flavonoid skeleton. Based on a literature review very few articles have been published on 7,4'-Dihydroxy-8-methylflavan. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7,4'-dihydroxy-8-methylflavan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7,4'-Dihydroxy-8-methylflavan is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC16H16O3
Average Molecular Weight256.301
Monoisotopic Molecular Weight256.109944375
IUPAC Name2-(4-hydroxyphenyl)-8-methyl-3,4-dihydro-2H-1-benzopyran-7-ol
Traditional Name7,4'-dihydroxy-8-methylflavan
CAS Registry NumberNot Available
SMILES
CC1=C(O)C=CC2=C1OC(CC2)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C16H16O3/c1-10-14(18)8-4-12-5-9-15(19-16(10)12)11-2-6-13(17)7-3-11/h2-4,6-8,15,17-18H,5,9H2,1H3
InChI KeyGDHZZZRERDPSTA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 7-hydroxyflavonoids. These are flavonoids that bear one hydroxyl group at the C-7 position of the flavonoid skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassHydroxyflavonoids
Direct Parent7-hydroxyflavonoids
Alternative Parents
Substituents
  • 4'-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Flavan
  • 1-benzopyran
  • Chromane
  • Benzopyran
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
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 IDC00000953
Chemspider ID2740713
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3500619
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]