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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:07:08 UTC
Update Date2022-03-07 02:56:16 UTC
HMDB IDHMDB0039613
Secondary Accession Numbers
  • HMDB39613
Metabolite Identification
Common Name3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl
Description3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl belongs to the class of organic compounds known as biphenols. These are organic compounds containing two phenol groups linked together by a C-C bond. 3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl has been detected, but not quantified in, herbs and spices. This could make 3,3',4,4'-tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl.
Structure
Thumb
Synonyms
ValueSource
3,4,3',4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenylHMDB
Chemical FormulaC20H26O4
Average Molecular Weight330.418
Monoisotopic Molecular Weight330.18310932
IUPAC Name4-[3,4-dihydroxy-2-methyl-5-(propan-2-yl)phenyl]-3-methyl-6-(propan-2-yl)benzene-1,2-diol
Traditional Name4-(3,4-dihydroxy-5-isopropyl-2-methylphenyl)-6-isopropyl-3-methylbenzene-1,2-diol
CAS Registry Number120901-51-1
SMILES
CC(C)C1=CC(=C(C)C(O)=C1O)C1=C(C)C(O)=C(O)C(=C1)C(C)C
InChI Identifier
InChI=1S/C20H26O4/c1-9(2)13-7-15(11(5)17(21)19(13)23)16-8-14(10(3)4)20(24)18(22)12(16)6/h7-10,21-24H,1-6H3
InChI KeyBUKCOURGDZTOBF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as biphenols. These are organic compounds containing two phenol groups linked together by a C-C bond.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenols
Direct ParentBiphenols
Alternative Parents
Substituents
  • Biphenol
  • Biphenyl
  • P-cymene
  • Aromatic monoterpenoid
  • Monocyclic monoterpenoid
  • Monoterpenoid
  • Cumene
  • Phenylpropane
  • O-cresol
  • M-cresol
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • Toluene
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point104 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.32 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB019241
KNApSAcK IDC00029475
Chemspider ID557729
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound642531
PDB IDNot Available
ChEBI ID171857
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1878811
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.. .