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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:46:39 UTC
Update Date2022-03-07 02:53:57 UTC
HMDB IDHMDB0034002
Secondary Accession Numbers
  • HMDB34002
Metabolite Identification
Common Name3,4,9-Trihydroxypterocarpan
Description3,4,9-Trihydroxypterocarpan belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. Thus, 3,4,9-trihydroxypterocarpan is considered to be a flavonoid. 3,4,9-Trihydroxypterocarpan has been detected, but not quantified in, a few different foods, such as alfalfas (Medicago sativa), herbs and spices, and pulses. This could make 3,4,9-trihydroxypterocarpan a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,4,9-Trihydroxypterocarpan.
Structure
Thumb
Synonyms
ValueSource
4',7,8-TrihydroxypterocarpanHMDB
4-HydroxydemethylmedicarpinHMDB
6a,11a-dihydro-6H-benzofuro[3,2-c][1]Benzopyran-3,4,9-triolHMDB
Chemical FormulaC15H12O5
Average Molecular Weight272.2528
Monoisotopic Molecular Weight272.068473494
IUPAC Name8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,6,14-triol
Traditional Name8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,6,14-triol
CAS Registry Number61255-58-1
SMILES
OC1=CC2=C(C=C1)C1COC3=C(C=CC(O)=C3O)C1O2
InChI Identifier
InChI=1S/C15H12O5/c16-7-1-2-8-10-6-19-15-9(3-4-11(17)13(15)18)14(10)20-12(8)5-7/h1-5,10,14,16-18H,6H2
InChI KeyCLHTZHIBHTWFEM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassFuranoisoflavonoids
Direct ParentPterocarpans
Alternative Parents
Substituents
  • Pterocarpan
  • Isoflavanol
  • Isoflavan
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Coumaran
  • Benzofuran
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Benzenoid
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Polyol
  • 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 Point118 - 120 °CNot 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 Locations
  • Cytoplasm
  • Extracellular
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 IDFDB012236
KNApSAcK IDC00009612
Chemspider ID24843014
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44257457
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .