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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2019-10-08 19:28:03 UTC
Update Date2022-03-07 03:18:18 UTC
HMDB IDHMDB0240502
Secondary Accession NumbersNone
Metabolite Identification
Common NameDihydroresveratrol 4'-sulfate
DescriptionDihydroresveratrol 4'-sulfate belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review very few articles have been published on Dihydroresveratrol 4'-sulfate.
Structure
Thumb
Synonyms
ValueSource
Dihydroresveratrol 4'-sulfuric acidGenerator
Dihydroresveratrol 4'-sulphateGenerator
Dihydroresveratrol 4'-sulphuric acidGenerator
Chemical FormulaC14H14O6S
Average Molecular Weight310.32
Monoisotopic Molecular Weight310.051109345
IUPAC Name{4-[2-(3,5-dihydroxyphenyl)ethyl]phenyl}oxidanesulfonic acid
Traditional Name{4-[2-(3,5-dihydroxyphenyl)ethyl]phenyl}oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OC1=CC(CCC2=CC=C(OS(O)(=O)=O)C=C2)=CC(O)=C1
InChI Identifier
InChI=1S/C14H14O6S/c15-12-7-11(8-13(16)9-12)2-1-10-3-5-14(6-4-10)20-21(17,18)19/h3-9,15-16H,1-2H2,(H,17,18,19)
InChI KeyVPKVLRCNQRSXLW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassStilbenes
Sub ClassNot Available
Direct ParentStilbenes
Alternative Parents
Substituents
  • Stilbene
  • Phenylsulfate
  • Arylsulfate
  • Phenoxy compound
  • Resorcinol
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Monocyclic benzene moiety
  • Benzenoid
  • Organic sulfuric acid or derivatives
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP0.56ALOGPS
logP3.12ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)-2ChemAxon
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.06 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity76.33 m³·mol⁻¹ChemAxon
Polarizability30.23 ųChemAxon
Number of Rings2ChemAxon
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]+174.12430932474
DeepCCS[M-H]-171.76630932474
DeepCCS[M-2H]-204.65230932474
DeepCCS[M+Na]+180.21730932474
AllCCS[M+H]+169.532859911
AllCCS[M+H-H2O]+166.432859911
AllCCS[M+NH4]+172.432859911
AllCCS[M+Na]+173.232859911
AllCCS[M-H]-165.532859911
AllCCS[M+Na-2H]-165.232859911
AllCCS[M+HCOO]-165.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dihydroresveratrol 4'-sulfateOC1=CC(CCC2=CC=C(OS(O)(=O)=O)C=C2)=CC(O)=C15059.3Standard polar33892256
Dihydroresveratrol 4'-sulfateOC1=CC(CCC2=CC=C(OS(O)(=O)=O)C=C2)=CC(O)=C12658.0Standard non polar33892256
Dihydroresveratrol 4'-sulfateOC1=CC(CCC2=CC=C(OS(O)(=O)=O)C=C2)=CC(O)=C12987.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Dihydroresveratrol 4'-sulfate,1TMS,isomer #1C[Si](C)(C)OC1=CC(O)=CC(CCC2=CC=C(OS(=O)(=O)O)C=C2)=C12914.5Semi standard non polar33892256
Dihydroresveratrol 4'-sulfate,1TMS,isomer #2C[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCC2=CC(O)=CC(O)=C2)C=C12964.5Semi standard non polar33892256
Dihydroresveratrol 4'-sulfate,2TMS,isomer #1C[Si](C)(C)OC1=CC(CCC2=CC=C(OS(=O)(=O)O)C=C2)=CC(O[Si](C)(C)C)=C12835.5Semi standard non polar33892256
Dihydroresveratrol 4'-sulfate,2TMS,isomer #2C[Si](C)(C)OC1=CC(O)=CC(CCC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C2)=C12889.6Semi standard non polar33892256
Dihydroresveratrol 4'-sulfate,3TMS,isomer #1C[Si](C)(C)OC1=CC(CCC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C2)=CC(O[Si](C)(C)C)=C12832.3Semi standard non polar33892256
Dihydroresveratrol 4'-sulfate,3TMS,isomer #1C[Si](C)(C)OC1=CC(CCC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C2)=CC(O[Si](C)(C)C)=C12798.1Standard non polar33892256
Dihydroresveratrol 4'-sulfate,3TMS,isomer #1C[Si](C)(C)OC1=CC(CCC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C2)=CC(O[Si](C)(C)C)=C13300.8Standard polar33892256
Dihydroresveratrol 4'-sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CCC2=CC=C(OS(=O)(=O)O)C=C2)=C13187.0Semi standard non polar33892256
Dihydroresveratrol 4'-sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCC2=CC(O)=CC(O)=C2)C=C13237.9Semi standard non polar33892256
Dihydroresveratrol 4'-sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(CCC2=CC=C(OS(=O)(=O)O)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C13415.3Semi standard non polar33892256
Dihydroresveratrol 4'-sulfate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CCC2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)=C13383.2Semi standard non polar33892256
Dihydroresveratrol 4'-sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(CCC2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C13581.9Semi standard non polar33892256
Dihydroresveratrol 4'-sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(CCC2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C13551.6Standard non polar33892256
Dihydroresveratrol 4'-sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(CCC2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C13459.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dihydroresveratrol 4'-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 - Dihydroresveratrol 4'-sulfate 10V, Negative-QTOFsplash10-0a4i-0009000000-ebb00da73111873fdda72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydroresveratrol 4'-sulfate 20V, Negative-QTOFsplash10-0a4i-0019000000-15b75397af5e73559fa42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydroresveratrol 4'-sulfate 40V, Negative-QTOFsplash10-00dj-9760000000-584d9c376676c482bcb62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydroresveratrol 4'-sulfate 10V, Positive-QTOFsplash10-03di-0019000000-72156321a9e49a4f38792021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydroresveratrol 4'-sulfate 20V, Positive-QTOFsplash10-01ox-2693000000-c276540969af6f70c9ba2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydroresveratrol 4'-sulfate 40V, Positive-QTOFsplash10-0kk9-1920000000-d76f794c16511343348c2021-09-25Wishart 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 IDFDB093692
KNApSAcK IDNot Available
Chemspider ID58978076
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound122185058
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