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Showing Compound Daidzein 4'-glucuronide-7-sulfate (FDB093684)

Record Information
Version1.0
Creation date2019-10-15 23:03:54 UTC
Update date2019-10-15 23:03:54 UTC
Primary IDFDB093684
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDaidzein 4'-glucuronide-7-sulfate
DescriptionDaidzein 4'-glucuronide-7-sulfate belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group. Based on a literature review very few articles have been published on Daidzein 4'-glucuronide-7-sulfate.
CAS NumberNot Available
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
Daidzein 4'-glucuronide-7-sulfuric acidGenerator
Daidzein 4'-glucuronide-7-sulphateGenerator
Daidzein 4'-glucuronide-7-sulphuric acidGenerator
(2R,4R,6R)-3,4,5-Trihydroxy-6-{4-[4-oxo-7-(sulfooxy)-4H-chromen-3-yl]phenoxy}oxane-2-carboxylateGenerator, HMDB
(2R,4R,6R)-3,4,5-Trihydroxy-6-{4-[4-oxo-7-(sulphooxy)-4H-chromen-3-yl]phenoxy}oxane-2-carboxylateGenerator, HMDB
(2R,4R,6R)-3,4,5-Trihydroxy-6-{4-[4-oxo-7-(sulphooxy)-4H-chromen-3-yl]phenoxy}oxane-2-carboxylic acidGenerator, HMDB
Predicted Properties
PropertyValueSource
Water Solubility2.51 g/LALOGPS
logP0.62ALOGPS
logP-1.8ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)-2.5ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area206.35 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity111.71 m³·mol⁻¹ChemAxon
Polarizability46.91 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC21H18O13S
IUPAC name(2R,4R,6R)-3,4,5-trihydroxy-6-{4-[4-oxo-7-(sulfooxy)-4H-chromen-3-yl]phenoxy}oxane-2-carboxylic acid
InChI IdentifierInChI=1S/C21H18O13S/c22-15-12-6-5-11(34-35(28,29)30)7-14(12)31-8-13(15)9-1-3-10(4-2-9)32-21-18(25)16(23)17(24)19(33-21)20(26)27/h1-8,16-19,21,23-25H,(H,26,27)(H,28,29,30)/t16-,17?,18?,19-,21+/m1/s1
InChI KeyHQYWZCFQCBVQJZ-HGMWCATMSA-N
Isomeric SMILES[H][C@]1(OC2=CC=C(C=C2)C2=COC3=C(C=CC(OS(O)(=O)=O)=C3)C2=O)O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C1([H])O
Average Molecular Weight510.42
Monoisotopic Molecular Weight510.046811814
Classification
Description Belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassDiarylheptanoids
Sub ClassLinear diarylheptanoids
Direct ParentCurcuminoids
Alternative Parents
Substituents
  • Curcumin
  • Phenolic glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Fatty acyl glycoside
  • O-glucuronide
  • 1-o-glucuronide
  • Glucuronic acid or derivatives
  • Alkyl glycoside
  • Hydroxycinnamic acid or derivatives
  • Cinnamic acid or derivatives
  • O-glycosyl compound
  • Glycosyl compound
  • Methoxyphenol
  • Methoxybenzene
  • Styrene
  • Anisole
  • Phenoxy compound
  • Phenol ether
  • Beta-hydroxy acid
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1,3-diketone
  • Monocyclic benzene moiety
  • Fatty acyl
  • Benzenoid
  • 1,3-dicarbonyl compound
  • Hydroxy acid
  • Pyran
  • Monosaccharide
  • Oxane
  • Acryloyl-group
  • Enone
  • Alpha,beta-unsaturated ketone
  • Ketone
  • Secondary alcohol
  • Organoheterocyclic compound
  • Carboxylic acid
  • Carboxylic acid derivative
  • Oxacycle
  • Acetal
  • Polyol
  • Monocarboxylic acid or derivatives
  • Ether
  • Aldehyde
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Foods

Nuts and legumes:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-053r-0109070000-56070d57559c81d96e3c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-3109110000-fae66436b4a60a2076062021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-5129000000-c6443cdb562e492b8f732021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0019010000-0fec1011306b3b3179f22021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03y0-0118900000-43f0aa5d9ec8e47b2a6f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bt9-2029500000-caaec0a56f20973a502a2021-09-23View 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 IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyFOBI:030535
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
FoodReference
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