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Showing Compound 2'-Hydroxydaidzein 4',7-diglucoside (FDB018902)

Record Information
Version1.0
Creation date2010-04-08 22:14:00 UTC
Update date2019-11-26 03:16:52 UTC
Primary IDFDB018902
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2'-Hydroxydaidzein 4',7-diglucoside
Description2'-Hydroxydaidzein 4',7-diglucoside belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. 2'-Hydroxydaidzein 4',7-diglucoside has been detected, but not quantified in, adzuki beans (Vigna angularis) and pulses. This could make 2'-hydroxydaidzein 4',7-diglucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2'-Hydroxydaidzein 4',7-diglucoside.
CAS Number88048-22-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility1.8 g/LALOGPS
logP-0.51ALOGPS
logP-2.1ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)8.53ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area245.29 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity135.97 m³·mol⁻¹ChemAxon
Polarizability57.97 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC27H30O15
IUPAC name3-(2-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
InChI IdentifierInChI=1S/C27H30O15/c28-7-17-20(32)22(34)24(36)26(41-17)39-10-1-3-12(15(30)5-10)14-9-38-16-6-11(2-4-13(16)19(14)31)40-27-25(37)23(35)21(33)18(8-29)42-27/h1-6,9,17-18,20-30,32-37H,7-8H2
InChI KeyDNPGZHRLHFUCNR-UHFFFAOYSA-N
Isomeric SMILESOCC1OC(OC2=CC(O)=C(C=C2)C2=COC3=C(C=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C2=O)C(O)C(O)C1O
Average Molecular Weight594.5181
Monoisotopic Molecular Weight594.15847029
Classification
Description Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassIsoflavonoid O-glycosides
Direct ParentIsoflavonoid O-glycosides
Alternative Parents
Substituents
  • Isoflavonoid-4p-o-glycoside
  • Isoflavonoid-7-o-glycoside
  • Isoflavonoid o-glycoside
  • Isoflavone
  • Hydroxyisoflavonoid
  • Phenolic glycoside
  • Chromone
  • O-glycosyl compound
  • Glycosyl compound
  • Benzopyran
  • 1-benzopyran
  • Phenoxy compound
  • Phenol ether
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Pyranone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monosaccharide
  • Monocyclic benzene moiety
  • Pyran
  • Benzenoid
  • Oxane
  • Heteroaromatic compound
  • Secondary alcohol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Primary alcohol
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2'-Hydroxydaidzein 4',7-diglucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0h0r-2300390000-143d290e9eeb98911ef7Spectrum
Predicted GC-MS2'-Hydroxydaidzein 4',7-diglucoside, "2'-Hydroxydaidzein 4',7-diglucoside,1TMS,#1" TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2'-Hydroxydaidzein 4',7-diglucoside, TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2'-Hydroxydaidzein 4',7-diglucoside, TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2'-Hydroxydaidzein 4',7-diglucoside, TMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2'-Hydroxydaidzein 4',7-diglucoside, TMS_1_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2'-Hydroxydaidzein 4',7-diglucoside, TMS_1_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2'-Hydroxydaidzein 4',7-diglucoside, TMS_1_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2'-Hydroxydaidzein 4',7-diglucoside, TMS_1_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2'-Hydroxydaidzein 4',7-diglucoside, TMS_1_8, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2'-Hydroxydaidzein 4',7-diglucoside, TMS_1_9, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2'-Hydroxydaidzein 4',7-diglucoside, TMS_2_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2'-Hydroxydaidzein 4',7-diglucoside, TMS_2_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2'-Hydroxydaidzein 4',7-diglucoside, TMS_2_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2'-Hydroxydaidzein 4',7-diglucoside, TMS_2_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2'-Hydroxydaidzein 4',7-diglucoside, TMS_2_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2'-Hydroxydaidzein 4',7-diglucoside, TMS_2_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2'-Hydroxydaidzein 4',7-diglucoside, TMS_2_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2'-Hydroxydaidzein 4',7-diglucoside, TMS_2_8, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2'-Hydroxydaidzein 4',7-diglucoside, TMS_2_9, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2'-Hydroxydaidzein 4',7-diglucoside, TMS_2_10, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2'-Hydroxydaidzein 4',7-diglucoside, TMS_2_11, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2'-Hydroxydaidzein 4',7-diglucoside, TMS_2_12, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2'-Hydroxydaidzein 4',7-diglucoside, TMS_2_13, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2'-Hydroxydaidzein 4',7-diglucoside, TMS_2_14, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0159-0000930000-b58a41e2692e0afa43672016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01b9-0150900000-ce7339959c4af70c26c22016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01b9-3560910000-43405ff387051f1ef5dc2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01po-0103890000-88096fd65483b1b6c48f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03e9-0212920000-95692f8b9acc0c758c302016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03yi-6698600000-1f003a7114a684ab897a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0130490000-fb1c1e3f8a633032eb232021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-2110940000-8eb6ed7dfd138d215b602021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01b9-1292300000-808217c066003f6747b92021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00si-0120920000-80805aac4336218a849a2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-040r-0403940000-db2727b33a0d39d4ab4b2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0592-9600780000-9e0209490831e89cb7332021-09-25View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39347
CRC / DFC (Dictionary of Food Compounds) IDBCJ26-B:LNC15-T
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00010141
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 IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.