Record Information
Version1.0
Creation date2010-04-08 22:08:03 UTC
Update date2020-02-24 19:10:54 UTC
Primary IDFDB008378
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name6-Hydroxydaidzein
Description6-Hydroxydaidzein 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, 6-hydroxydaidzein is considered to be a flavonoid. 6-Hydroxydaidzein has been detected, but not quantified in, pulses and soy beans (Glycine max). This could make 6-hydroxydaidzein a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 6-Hydroxydaidzein.
CAS Number17817-31-1
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.11 g/LALOGPS
logP3.08ALOGPS
logP2.43ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)6.58ChemAxon
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
Polarizability26.72 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H10O5
IUPAC name6,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one
InChI IdentifierInChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-7,16-18H
InChI KeyGYLUFQJZYAJQDI-UHFFFAOYSA-N
Isomeric SMILESOC1=CC=C(C=C1)C1=COC2=C(C=C(O)C(O)=C2)C1=O
Average Molecular Weight270.2369
Monoisotopic Molecular Weight270.05282343
Classification
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
  • Isoflavone
  • Hydroxyisoflavonoid
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Pyranone
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Monocyclic benzene moiety
  • Pyran
  • Heteroaromatic compound
  • Oxacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS6-Hydroxydaidzein, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-0490000000-a1f185fa96edbcc8953fSpectrum
Predicted GC-MS6-Hydroxydaidzein, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0229-3234900000-f8b9a10d0f91aae831efSpectrum
Predicted GC-MS6-Hydroxydaidzein, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - ESI-TOF 50V, Negativesplash10-014i-0950000000-d88b6d0e6c196be0a7682017-08-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-TOF 10V, Negativesplash10-014i-0950000000-d88b6d0e6c196be0a7682017-08-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-TOF 60V, Negativesplash10-014i-0920000000-8fc67ab4e075cb1ef6842017-08-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-TOF 40V, Negativesplash10-006x-0890000000-e320c8ded6c2cac7e2da2017-08-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-TOF 50V, Negativesplash10-014i-0950000000-d88b6d0e6c196be0a7682017-09-12View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-TOF 10V, Negativesplash10-014i-0090000000-9c88a28592263b8079df2017-09-12View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-TOF 60V, Negativesplash10-014i-0920000000-8fc67ab4e075cb1ef6842017-09-12View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-TOF 40V, Negativesplash10-006x-0890000000-e320c8ded6c2cac7e2da2017-09-12View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-TOF , negativesplash10-014i-0950000000-d88b6d0e6c196be0a7682017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-TOF , negativesplash10-014i-0920000000-8fc67ab4e075cb1ef6842017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-TOF , negativesplash10-006x-0890000000-e320c8ded6c2cac7e2da2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 18V, positivesplash10-0uxr-0390000000-0ded6f74af3bcc5c49f92020-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-IT 18V, positivesplash10-0uxs-0490000000-061faa4a87ef67ea63a92020-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-014i-0920000000-8fc67ab4e075cb1ef6842021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-014i-0950000000-d88b6d0e6c196be0a7682021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-006x-0890000000-df763ebc8becfc7e2cb02021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-4d73547081ecc1571e2c2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0090000000-ea1191b0dca31188c43a2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0v00-9760000000-98680ac30908f6b30ab42016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-d460abf11f0fb6445ab02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0190000000-31258eef47ef727ae6992016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-7940000000-14258b5d81404a258a1c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-ae6e5e86465295cd03322021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0090000000-b3fd58cd48e538f6faa82021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ar0-0890000000-3b6f481132e5c2abbf922021-09-23View Spectrum
NMRNot Available
ChemSpider ID4447693
ChEMBL IDCHEMBL239156
KEGG Compound IDC14314
Pubchem Compound ID5284649
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer ID846
DrugBank IDNot Available
HMDB IDHMDB31715
CRC / DFC (Dictionary of Food Compounds) IDDHM76-K:DHM76-K
EAFUS IDNot Available
Dr. Duke IDDEMETHYLTEXASIN
BIGG IDNot Available
KNApSAcK IDC00009385
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite ID846
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Soy beanExpected but not quantifiedNot AvailableDUKE, KNAPSACK
Showing 1 to 1 of 1 entries
Biological Effects and Interactions
Health Effects / Bioactivities
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.