Hmdb loader
Survey
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2019-10-08 19:08:11 UTC
Update Date2022-03-07 03:18:17 UTC
HMDB IDHMDB0240494
Secondary Accession NumbersNone
Metabolite Identification
Common 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.
Structure
Thumb
Synonyms
ValueSource
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
Chemical FormulaC21H18O13S
Average Molecular Weight510.42
Monoisotopic Molecular Weight510.046811814
IUPAC Name(2R,4R,6R)-3,4,5-trihydroxy-6-{4-[4-oxo-7-(sulfooxy)-4H-chromen-3-yl]phenoxy}oxane-2-carboxylic acid
Traditional Name(2R,4R,6R)-3,4,5-trihydroxy-6-{4-[4-oxo-7-(sulfooxy)chromen-3-yl]phenoxy}oxane-2-carboxylic acid
CAS Registry NumberNot Available
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
InChI Identifier
InChI=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
Chemical Taxonomy
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
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+201.29630932474
DeepCCS[M-H]-198.54230932474
DeepCCS[M-2H]-232.65630932474
DeepCCS[M+Na]+208.4430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Daidzein 4'-glucuronide-7-sulfate[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])O6248.7Standard polar33892256
Daidzein 4'-glucuronide-7-sulfate[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])O3872.8Standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate[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])O4621.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Daidzein 4'-glucuronide-7-sulfate,1TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)C(O)[C@H](O)C1O4512.4Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,1TMS,isomer #2C[Si](C)(C)OC1[C@@H](O)C(O)[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)O[C@H]1C(=O)O4479.9Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,1TMS,isomer #3C[Si](C)(C)O[C@H]1C(O)[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)O[C@@H](C(=O)O)C1O4473.7Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,1TMS,isomer #4C[Si](C)(C)OC1[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)O[C@@H](C(=O)O)C(O)[C@H]1O4491.4Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,1TMS,isomer #5C[Si](C)(C)OS(=O)(=O)OC1=CC=C2C(=O)C(C3=CC=C(O[C@H]4O[C@@H](C(=O)O)C(O)[C@@H](O)C4O)C=C3)=COC2=C14545.7Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,2TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C)[C@H](O)C1O4415.5Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,2TMS,isomer #10C[Si](C)(C)OC1[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC=C4C3=O)C=C2)O[C@@H](C(=O)O)C(O)[C@H]1O4425.7Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,2TMS,isomer #2C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)C(O)[C@H](O[Si](C)(C)C)C1O4385.8Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,2TMS,isomer #3C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)C(O)[C@H](O)C1O[Si](C)(C)C4418.9Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,2TMS,isomer #4C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O)[C@H](O)C1O4415.9Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,2TMS,isomer #5C[Si](C)(C)OC1[C@@H](O[Si](C)(C)C)C(O)[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)O[C@H]1C(=O)O4387.3Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,2TMS,isomer #6C[Si](C)(C)OC1[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@H]1O4395.9Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,2TMS,isomer #7C[Si](C)(C)OC1[C@@H](O)C(O)[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC=C4C3=O)C=C2)O[C@H]1C(=O)O4414.3Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,2TMS,isomer #8C[Si](C)(C)OC1[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)O[C@@H](C(=O)O)C(O)[C@H]1O[Si](C)(C)C4407.2Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,2TMS,isomer #9C[Si](C)(C)O[C@H]1C(O)[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC=C4C3=O)C=C2)O[C@@H](C(=O)O)C1O4398.5Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,3TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O4334.8Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,3TMS,isomer #10C[Si](C)(C)OC1[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC=C4C3=O)C=C2)O[C@@H](C(=O)O)C(O)[C@H]1O[Si](C)(C)C4312.7Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,3TMS,isomer #2C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C)[C@H](O)C1O[Si](C)(C)C4352.5Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,3TMS,isomer #3C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C)[C@H](O)C1O4333.1Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,3TMS,isomer #4C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)C(O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C4320.6Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,3TMS,isomer #5C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O)[C@H](O[Si](C)(C)C)C1O4303.5Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,3TMS,isomer #6C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O)[C@H](O)C1O[Si](C)(C)C4332.7Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,3TMS,isomer #7C[Si](C)(C)OC1[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@H]1O[Si](C)(C)C4335.4Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,3TMS,isomer #8C[Si](C)(C)OC1[C@@H](O[Si](C)(C)C)C(O)[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC=C4C3=O)C=C2)O[C@H]1C(=O)O4301.1Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,3TMS,isomer #9C[Si](C)(C)OC1[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC=C4C3=O)C=C2)O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@H]1O4322.0Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,4TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C4315.0Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,4TMS,isomer #2C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O4273.3Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,4TMS,isomer #3C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C)[C@H](O)C1O[Si](C)(C)C4288.4Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,4TMS,isomer #4C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C4264.2Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,4TMS,isomer #5C[Si](C)(C)OC1[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC=C4C3=O)C=C2)O[C@@H](C(=O)O)C(O[Si](C)(C)C)[C@H]1O[Si](C)(C)C4281.2Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,5TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C4266.2Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,5TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C4327.8Standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,5TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C5045.6Standard polar33892256
Daidzein 4'-glucuronide-7-sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)C(O)[C@H](O)C1O4808.2Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1[C@@H](O)C(O)[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)O[C@H]1C(=O)O4781.1Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H]1C(O)[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)O[C@@H](C(=O)O)C1O4747.4Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)O[C@@H](C(=O)O)C(O)[C@H]1O4787.5Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C2C(=O)C(C3=CC=C(O[C@H]4O[C@@H](C(=O)O)C(O)[C@@H](O)C4O)C=C3)=COC2=C14791.2Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C1O4955.4Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C4C3=O)C=C2)O[C@@H](C(=O)O)C(O)[C@H]1O4948.5Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1O4920.7Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)C(O)[C@H](O)C1O[Si](C)(C)C(C)(C)C4961.1Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C4C3=O)C=C2)C(O)[C@H](O)C1O4926.8Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1[C@@H](O[Si](C)(C)C(C)(C)C)C(O)[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)O[C@H]1C(=O)O4886.2Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H]1O4935.4Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1[C@@H](O)C(O)[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C4C3=O)C=C2)O[C@H]1C(=O)O4947.0Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)O[C@@H](C(=O)O)C(O)[C@H]1O[Si](C)(C)C(C)(C)C4901.1Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)O[C@H]1C(O)[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C4C3=O)C=C2)O[C@@H](C(=O)O)C1O4905.5Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1O5044.2Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C4C3=O)C=C2)O[C@@H](C(=O)O)C(O)[C@H]1O[Si](C)(C)C(C)(C)C5020.4Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C1O[Si](C)(C)C(C)(C)C5093.4Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C(C)(C)C)[C@H](O)C1O5042.9Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C5028.6Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C4C3=O)C=C2)C(O)[C@H](O[Si](C)(C)C(C)(C)C)C1O5026.1Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C4C3=O)C=C2)C(O)[C@H](O)C1O[Si](C)(C)C(C)(C)C5054.7Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O)=CC=C4C3=O)C=C2)O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C5010.4Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1[C@@H](O[Si](C)(C)C(C)(C)C)C(O)[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C4C3=O)C=C2)O[C@H]1C(=O)O5006.4Semi standard non polar33892256
Daidzein 4'-glucuronide-7-sulfate,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1[C@@H](OC2=CC=C(C3=COC4=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C4C3=O)C=C2)O[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@H]1O5057.3Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daidzein 4'-glucuronide-7-sulfate 10V, Negative-QTOFsplash10-053r-0109070000-56070d57559c81d96e3c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daidzein 4'-glucuronide-7-sulfate 20V, Negative-QTOFsplash10-001i-3109110000-fae66436b4a60a2076062021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daidzein 4'-glucuronide-7-sulfate 40V, Negative-QTOFsplash10-001i-5129000000-c6443cdb562e492b8f732021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daidzein 4'-glucuronide-7-sulfate 10V, Positive-QTOFsplash10-000i-0019010000-0fec1011306b3b3179f22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daidzein 4'-glucuronide-7-sulfate 20V, Positive-QTOFsplash10-03y0-0118900000-43f0aa5d9ec8e47b2a6f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daidzein 4'-glucuronide-7-sulfate 40V, Positive-QTOFsplash10-0bt9-2029500000-caaec0a56f20973a502a2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB093684
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ReferencesNot Available