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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2019-10-08 18:43:37 UTC
Update Date2022-03-07 03:18:17 UTC
HMDB IDHMDB0240484
Secondary Accession NumbersNone
Metabolite Identification
Common NameBiochanin a 7-sulfate
DescriptionBiochanin a 7-sulfate belongs to the class of organic compounds known as 4'-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C4' atom of the isoflavone backbone. Based on a literature review very few articles have been published on Biochanin a 7-sulfate.
Structure
Thumb
Synonyms
ValueSource
Biochanin a 7-sulfuric acidGenerator
Biochanin a 7-sulphateGenerator
Biochanin a 7-sulphuric acidGenerator
[5-Hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxidanesulfonateHMDB
[5-Hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxidanesulphonateHMDB
[5-Hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxidanesulphonic acidHMDB
Chemical FormulaC16H12O8S
Average Molecular Weight364.32
Monoisotopic Molecular Weight364.02528852
IUPAC Name[5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxidanesulfonic acid
Traditional Name[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
COC1=CC=C(C=C1)C1=COC2=CC(OS(O)(=O)=O)=CC(O)=C2C1=O
InChI Identifier
InChI=1S/C16H12O8S/c1-22-10-4-2-9(3-5-10)12-8-23-14-7-11(24-25(19,20)21)6-13(17)15(14)16(12)18/h2-8,17H,1H3,(H,19,20,21)
InChI KeyXSOANDKYUDOEER-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 4'-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C4' atom of the isoflavone backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassO-methylated isoflavonoids
Direct Parent4'-O-methylisoflavones
Alternative Parents
Substituents
  • 4p-o-methylisoflavone
  • Isoflavone
  • Hydroxyisoflavonoid
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Arylsulfate
  • Anisole
  • Phenoxy compound
  • Phenol ether
  • Methoxybenzene
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Alkyl aryl ether
  • Sulfate-ester
  • Sulfuric acid monoester
  • Pyran
  • Benzenoid
  • Sulfuric acid ester
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Organic sulfuric acid or derivatives
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP0.71ALOGPS
logP2.75ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)-2.6ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area119.36 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity86.16 m³·mol⁻¹ChemAxon
Polarizability34.14 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]+181.71430932474
DeepCCS[M-H]-179.19830932474
DeepCCS[M-2H]-214.07130932474
DeepCCS[M+Na]+190.36130932474
AllCCS[M+H]+180.232859911
AllCCS[M+H-H2O]+177.532859911
AllCCS[M+NH4]+182.732859911
AllCCS[M+Na]+183.432859911
AllCCS[M-H]-174.932859911
AllCCS[M+Na-2H]-174.232859911
AllCCS[M+HCOO]-173.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Biochanin a 7-sulfateCOC1=CC=C(C=C1)C1=COC2=CC(OS(O)(=O)=O)=CC(O)=C2C1=O4868.7Standard polar33892256
Biochanin a 7-sulfateCOC1=CC=C(C=C1)C1=COC2=CC(OS(O)(=O)=O)=CC(O)=C2C1=O2978.5Standard non polar33892256
Biochanin a 7-sulfateCOC1=CC=C(C=C1)C1=COC2=CC(OS(O)(=O)=O)=CC(O)=C2C1=O3283.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Biochanin a 7-sulfate,1TMS,isomer #1COC1=CC=C(C2=COC3=CC(OS(=O)(=O)O)=CC(O[Si](C)(C)C)=C3C2=O)C=C13435.1Semi standard non polar33892256
Biochanin a 7-sulfate,1TMS,isomer #2COC1=CC=C(C2=COC3=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O)=C3C2=O)C=C13456.7Semi standard non polar33892256
Biochanin a 7-sulfate,2TMS,isomer #1COC1=CC=C(C2=COC3=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C13350.9Semi standard non polar33892256
Biochanin a 7-sulfate,2TMS,isomer #1COC1=CC=C(C2=COC3=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C13287.9Standard non polar33892256
Biochanin a 7-sulfate,2TMS,isomer #1COC1=CC=C(C2=COC3=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C14280.6Standard polar33892256
Biochanin a 7-sulfate,1TBDMS,isomer #1COC1=CC=C(C2=COC3=CC(OS(=O)(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C13711.8Semi standard non polar33892256
Biochanin a 7-sulfate,1TBDMS,isomer #2COC1=CC=C(C2=COC3=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C=C13709.3Semi standard non polar33892256
Biochanin a 7-sulfate,2TBDMS,isomer #1COC1=CC=C(C2=COC3=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C13867.7Semi standard non polar33892256
Biochanin a 7-sulfate,2TBDMS,isomer #1COC1=CC=C(C2=COC3=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C13789.5Standard non polar33892256
Biochanin a 7-sulfate,2TBDMS,isomer #1COC1=CC=C(C2=COC3=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C14283.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Biochanin a 7-sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Biochanin a 7-sulfate 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 - Biochanin a 7-sulfate 10V, Negative-QTOFsplash10-03di-0009000000-6ed5e79838c030aff90c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Biochanin a 7-sulfate 20V, Negative-QTOFsplash10-03di-0009000000-bba17f5a8e9514f4e2092021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Biochanin a 7-sulfate 40V, Negative-QTOFsplash10-01pc-1290000000-c7aaf51730f2ad3b19cc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Biochanin a 7-sulfate 10V, Positive-QTOFsplash10-014i-0009000000-e979e94ed3fae8b3c45d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Biochanin a 7-sulfate 20V, Positive-QTOFsplash10-000i-0091000000-102bed22711623e47d722021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Biochanin a 7-sulfate 40V, Positive-QTOFsplash10-01q9-2294000000-adbbc86fb2d22d10db6b2021-09-24Wishart 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 IDFDB093673
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