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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2020-11-01 17:54:13 UTC
Update Date2022-03-07 03:18:20 UTC
HMDB IDHMDB0240698
Secondary Accession NumbersNone
Metabolite Identification
Common NameDaidzein 4'-sulfate
DescriptionDaidzein 4'-sulfate 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. Based on a literature review very few articles have been published on Daidzein 4'-sulfate.
Structure
Thumb
Synonyms
ValueSource
Daidzein 4'-sulfuric acidGenerator
Daidzein 4'-sulphateGenerator
Daidzein 4'-sulphuric acidGenerator
Chemical FormulaC15H10O7S
Average Molecular Weight334.3
Monoisotopic Molecular Weight334.014723836
IUPAC Name[4-(7-hydroxy-4-oxo-4H-chromen-3-yl)phenyl]oxidanesulfonic acid
Traditional Name[4-(7-hydroxy-4-oxochromen-3-yl)phenyl]oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=C(OS(O)(=O)=O)C=C1
InChI Identifier
InChI=1S/C15H10O7S/c16-10-3-6-12-14(7-10)21-8-13(15(12)17)9-1-4-11(5-2-9)22-23(18,19)20/h1-8,16H,(H,18,19,20)
InChI KeyCQRHJEVIKOKQMO-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
  • Isoflavone
  • Hydroxyisoflavonoid
  • Chromone
  • Phenylsulfate
  • Benzopyran
  • Arylsulfate
  • 1-benzopyran
  • Phenoxy compound
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Monocyclic benzene moiety
  • Pyran
  • Sulfuric acid monoester
  • Sulfate-ester
  • Benzenoid
  • Sulfuric acid ester
  • Organic sulfuric acid or derivatives
  • Heteroaromatic compound
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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
logP0.63ALOGPS
logP2.26ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)-2.4ChemAxon
pKa (Strongest Basic)-5.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area110.13 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity79.69 m³·mol⁻¹ChemAxon
Polarizability31.1 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+176.44230932474
DeepCCS[M-H]-174.08430932474
DeepCCS[M-2H]-207.97630932474
DeepCCS[M+Na]+183.20330932474
AllCCS[M+H]+172.332859911
AllCCS[M+H-H2O]+169.232859911
AllCCS[M+NH4]+175.132859911
AllCCS[M+Na]+175.932859911
AllCCS[M-H]-169.532859911
AllCCS[M+Na-2H]-168.632859911
AllCCS[M+HCOO]-167.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Daidzein 4'-sulfateOC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=C(OS(O)(=O)=O)C=C14664.5Standard polar33892256
Daidzein 4'-sulfateOC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=C(OS(O)(=O)=O)C=C12476.0Standard non polar33892256
Daidzein 4'-sulfateOC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=C(OS(O)(=O)=O)C=C13292.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Daidzein 4'-sulfate,1TMS,isomer #1C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(OS(=O)(=O)O)C=C3)=COC2=C13326.5Semi standard non polar33892256
Daidzein 4'-sulfate,1TMS,isomer #2C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=COC3=CC(O)=CC=C3C2=O)C=C13331.4Semi standard non polar33892256
Daidzein 4'-sulfate,2TMS,isomer #1C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)=COC2=C13299.3Semi standard non polar33892256
Daidzein 4'-sulfate,2TMS,isomer #1C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)=COC2=C13206.5Standard non polar33892256
Daidzein 4'-sulfate,2TMS,isomer #1C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)=COC2=C14106.2Standard polar33892256
Daidzein 4'-sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(OS(=O)(=O)O)C=C3)=COC2=C13609.1Semi standard non polar33892256
Daidzein 4'-sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=COC3=CC(O)=CC=C3C2=O)C=C13576.6Semi standard non polar33892256
Daidzein 4'-sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)=COC2=C13802.1Semi standard non polar33892256
Daidzein 4'-sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)=COC2=C13697.8Standard non polar33892256
Daidzein 4'-sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)=COC2=C14110.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - [4-(7-hydroxy-4-oxo-4H-chromen-3-yl)phenyl]oxidanesulfonic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pk9-1569000000-7a34199f24777e9f7e022018-04-09Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [4-(7-hydroxy-4-oxo-4H-chromen-3-yl)phenyl]oxidanesulfonic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daidzein 4'-sulfate 10V, Positive-QTOFsplash10-000i-0009000000-5ffa6394b83e7fc049ce2018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daidzein 4'-sulfate 20V, Positive-QTOFsplash10-066r-0159000000-95007fdb79ebe3f8ce3a2018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daidzein 4'-sulfate 40V, Positive-QTOFsplash10-08mi-9751000000-a3b28ef2e4290e8dc7552018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daidzein 4'-sulfate 10V, Negative-QTOFsplash10-001i-0009000000-d32332f5a93032ed8aab2018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daidzein 4'-sulfate 20V, Negative-QTOFsplash10-0udi-0193000000-5348e319fb892229a2572018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daidzein 4'-sulfate 40V, Negative-QTOFsplash10-0fb9-0290000000-484e086443f1c167cf0d2018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daidzein 4'-sulfate 10V, Positive-QTOFsplash10-000i-0019000000-bb915cec233ee46148db2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daidzein 4'-sulfate 20V, Positive-QTOFsplash10-066r-0039000000-83107e2d20dd936bb03b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daidzein 4'-sulfate 40V, Positive-QTOFsplash10-01t9-0190000000-3c0b91b4fddc2ce97a132021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daidzein 4'-sulfate 10V, Negative-QTOFsplash10-001i-0009000000-dbed4d0bf605af93bcec2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daidzein 4'-sulfate 20V, Negative-QTOFsplash10-001i-0009000000-dbed4d0bf605af93bcec2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Daidzein 4'-sulfate 40V, Negative-QTOFsplash10-01pc-1972000000-270879079c9893564f332021-09-22Wishart 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 IDFDB093685
KNApSAcK IDNot Available
Chemspider ID13076689
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12114463
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