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 Date2019-10-11 14:47:20 UTC
Update Date2022-03-07 03:18:18 UTC
HMDB IDHMDB0240515
Secondary Accession NumbersNone
Metabolite Identification
Common NameEquol 4'-sulfate
DescriptionEquol 4'-sulfate belongs to the class of organic compounds known as isoflavanols. These are polycyclic compounds containing a hydroxylated isoflavan skeleton. Based on a literature review very few articles have been published on Equol 4'-sulfate.
Structure
Thumb
Synonyms
ValueSource
Equol 4'-sulfuric acidGenerator
Equol 4'-sulphateGenerator
Equol 4'-sulphuric acidGenerator
(S)-Equol 4'-sulfuric acidHMDB
(S)-Equol 4'-sulphateHMDB
(S)-Equol 4'-sulphuric acidHMDB
Chemical FormulaC15H13O6S
Average Molecular Weight321.32
Monoisotopic Molecular Weight321.043832893
IUPAC Name(3S)-3-[4-(sulfooxy)phenyl]-3,4-dihydro-2H-1-benzopyran-7-olate
Traditional Name(3S)-3-[4-(sulfooxy)phenyl]-3,4-dihydro-2H-1-benzopyran-7-olate
CAS Registry NumberNot Available
SMILES
[H][C@@]1(COC2=C(C1)C=CC([O-])=C2)C1=CC=C(OS(O)(=O)=O)C=C1
InChI Identifier
InChI=1S/C15H14O6S/c16-13-4-1-11-7-12(9-20-15(11)8-13)10-2-5-14(6-3-10)21-22(17,18)19/h1-6,8,12,16H,7,9H2,(H,17,18,19)/p-1/t12-/m1/s1
InChI KeyUXOJWGSGKUYMIA-GFCCVEGCSA-M
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoflavanols. These are polycyclic compounds containing a hydroxylated isoflavan skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassIsoflavans
Direct ParentIsoflavanols
Alternative Parents
Substituents
  • Hydroxyisoflavonoid
  • Isoflavanol
  • Phenylsulfate
  • Arylsulfate
  • 1-benzopyran
  • Benzopyran
  • Chromane
  • Phenoxy compound
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Monocyclic benzene moiety
  • Organic sulfuric acid or derivatives
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic anion
  • 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
logP0.8ALOGPS
logP2.72ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)-2ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area95.89 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity89.5 m³·mol⁻¹ChemAxon
Polarizability30.13 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]+177.20530932474
DeepCCS[M-H]-174.84730932474
DeepCCS[M-2H]-208.21130932474
DeepCCS[M+Na]+183.35830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Equol 4'-sulfate[H][C@@]1(COC2=C(C1)C=CC([O-])=C2)C1=CC=C(OS(O)(=O)=O)C=C14360.6Standard polar33892256
Equol 4'-sulfate[H][C@@]1(COC2=C(C1)C=CC([O-])=C2)C1=CC=C(OS(O)(=O)=O)C=C12672.3Standard non polar33892256
Equol 4'-sulfate[H][C@@]1(COC2=C(C1)C=CC([O-])=C2)C1=CC=C(OS(O)(=O)=O)C=C13256.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Equol 4'-sulfate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC1=CC=C([C@H]2COC3=CC([O-])=CC=C3C2)C=C12890.8Semi standard non polar33892256
Equol 4'-sulfate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC1=CC=C([C@H]2COC3=CC([O-])=CC=C3C2)C=C12726.5Standard non polar33892256
Equol 4'-sulfate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC1=CC=C([C@H]2COC3=CC([O-])=CC=C3C2)C=C13743.9Standard polar33892256
Equol 4'-sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C([C@H]2COC3=CC([O-])=CC=C3C2)C=C13145.7Semi standard non polar33892256
Equol 4'-sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C([C@H]2COC3=CC([O-])=CC=C3C2)C=C12978.4Standard non polar33892256
Equol 4'-sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C([C@H]2COC3=CC([O-])=CC=C3C2)C=C13804.6Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Equol 4'-sulfate 10V, Negative-QTOFsplash10-00di-0009000000-f75e42b7fd6a3b0baf652021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Equol 4'-sulfate 20V, Negative-QTOFsplash10-00di-0319000000-5ebfb8ecc603415fe4bf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Equol 4'-sulfate 40V, Negative-QTOFsplash10-059w-5491000000-87461a09dfe624df481d2021-09-22Wishart 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 IDFDB093705
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound29979373
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