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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-22 16:48:37 UTC
Update Date2021-09-22 16:48:37 UTC
HMDB IDHMDB0301743
Secondary Accession NumbersNone
Metabolite Identification
Common Name7-Hydroxysecoisolariciresinol
Description7-hydroxysecoisolariciresinol is a member of the class of compounds known as dibenzylbutane lignans. Dibenzylbutane lignans are lignan compounds containing a 2,3-dibenzylbutane moiety. 7-hydroxysecoisolariciresinol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 7-hydroxysecoisolariciresinol can be found in sesame, which makes 7-hydroxysecoisolariciresinol a potential biomarker for the consumption of this food product.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC22H30O5
Average Molecular Weight374.4706
Monoisotopic Molecular Weight374.20932407
IUPAC Name4-[(2R,3S)-2,3-diethyl-4-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butyl]-2-methoxyphenol
Traditional Name4-[(2R,3S)-2,3-diethyl-4-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butyl]-2-methoxyphenol
CAS Registry NumberNot Available
SMILES
CC[C@H](CC1=CC=C(O)C(OC)=C1)[C@H](CC)C(O)C1=CC=C(O)C(OC)=C1
InChI Identifier
InChI=1S/C22H30O5/c1-5-15(11-14-7-9-18(23)20(12-14)26-3)17(6-2)22(25)16-8-10-19(24)21(13-16)27-4/h7-10,12-13,15,17,22-25H,5-6,11H2,1-4H3/t15-,17+,22?/m1/s1
InChI KeyBBZFADZHJBEXSO-QQROTITISA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety.
KingdomOrganic compounds
Super ClassLignans, neolignans and related compounds
ClassDibenzylbutane lignans
Sub ClassNot Available
Direct ParentDibenzylbutane lignans
Alternative Parents
Substituents
  • Dibenzylbutane lignan skeleton
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Secondary alcohol
  • Ether
  • Aromatic alcohol
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 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 IDFDB000332
KNApSAcK IDNot Available
Chemspider ID59696175
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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