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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:30:01 UTC
Update Date2020-02-26 21:43:30 UTC
HMDB IDHMDB0029372
Secondary Accession Numbers
  • HMDB29372
Metabolite Identification
Common Name2'-Hydroxydaidzein
Description2'-Hydroxydaidzein, also known as 2',4',7-thif, belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Thus, 2'-hydroxydaidzein is considered to be a flavonoid lipid molecule. 2'-Hydroxydaidzein is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 2'-Hydroxydaidzein has been detected, but not quantified in, several different foods, such as common salsifies, rose hips, purslanes, hard wheats, and green vegetables. This could make 2'-hydroxydaidzein a potential biomarker for the consumption of these foods. A hydroxyisoflavone that is daidzein bearing an additional hydroxy substituent at position 2'.
Structure
Data?1582753410
Synonyms
ValueSource
2',4',7-TrihydroxyisoflavoneChEBI
3-(2,4-Dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-oneChEBI
3-(2,4-Dihydroxyphenyl)-7-hydroxychromen-4-oneKegg
3-(2,4-Dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one, 9ciHMDB
3-(2,4-Dihydroxyphenyl)-7-hydroxy-4H-chromen-4-oneHMDB
7,2',4'-TrihydroxyisoflavoneHMDB
2',4',7-THIFHMDB
Chemical FormulaC15H10O5
Average Molecular Weight270.2369
Monoisotopic Molecular Weight270.05282343
IUPAC Name3-(2,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one
Traditional Name2'-hydroxydaidzein
CAS Registry Number7678-85-5
SMILES
OC1=CC(O)=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O
InChI Identifier
InChI=1S/C15H10O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-7,16-18H
InChI KeyZCTNPCRBEWXCGP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassIsoflav-2-enes
Direct ParentIsoflavones
Alternative Parents
Substituents
  • Hydroxyisoflavonoid
  • Isoflavone
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point275 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP3ALOGPS
logP2.43ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)6.47ChemAxon
pKa (Strongest Basic)-5.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity71.68 m³·mol⁻¹ChemAxon
Polarizability26.55 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-0390000000-a69a61f0c28cfc77fc0dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-00di-3323900000-d75d9fff66457d20c1d7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-cc88b59834f822cb223aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0090000000-6a639c80709bf971ff91Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f79-5970000000-1642d00d54ce7bfb88baSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-29e3069cfce08c6b9bf1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-c19af9a6981284c6817cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014r-5950000000-bcdb864e1925ff1ff08aSpectrum
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 IDFDB000442
KNApSAcK IDC00009383
Chemspider ID4444153
KEGG Compound IDC02495
BioCyc ID2-HYDROXYDAIDZEIN
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5280520
PDB IDNot Available
ChEBI ID27479
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.. .