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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-12 03:42:41 UTC
Update Date2022-03-07 02:57:12 UTC
HMDB IDHMDB0041784
Secondary Accession Numbers
  • HMDB41784
Metabolite Identification
Common Nametrans-Resveratrol 4'-sulfate
Descriptiontrans-Resveratrol 4'-sulfate, also known as resveratrol 4'-sulfuric acid, 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 trans-Resveratrol 4'-sulfate.
Structure
Data?1563863702
Synonyms
ValueSource
trans-Resveratrol 4'-sulfuric acidGenerator
trans-Resveratrol 4'-sulphateGenerator
trans-Resveratrol 4'-sulphuric acidGenerator
Resveratrol 4'-sulfateHMDB
Resveratrol 4'-sulfuric acidHMDB
Resveratrol 4'-sulphateHMDB
Resveratrol 4'-sulphuric acidHMDB
{4-[(e)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}oxidanesulfonateHMDB
{4-[(e)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}oxidanesulphonateHMDB
{4-[(e)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}oxidanesulphonic acidHMDB
Chemical FormulaC14H12O6S
Average Molecular Weight308.306
Monoisotopic Molecular Weight308.035458806
IUPAC Name{4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}oxidanesulfonic acid
Traditional Name{4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OC1=CC(\C=C\C2=CC=C(OS(O)(=O)=O)C=C2)=CC(O)=C1
InChI Identifier
InChI=1S/C14H12O6S/c15-12-7-11(8-13(16)9-12)2-1-10-3-5-14(6-4-10)20-21(17,18)19/h1-9,15-16H,(H,17,18,19)/b2-1+
InChI KeyKOTTWDFKZULRPN-OWOJBTEDSA-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
  • Styrene
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfuric acid ester
  • Sulfuric acid monoester
  • Sulfate-ester
  • Organic sulfuric acid or derivatives
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
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
Water Solubility0.13 g/LALOGPS
logP0.65ALOGPS
logP2.93ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)-2.1ChemAxon
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.06 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity77.45 m³·mol⁻¹ChemAxon
Polarizability30.01 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]+174.25630932474
DeepCCS[M-H]-171.88230932474
DeepCCS[M-2H]-205.73530932474
DeepCCS[M+Na]+181.21130932474
AllCCS[M+H]+169.332859911
AllCCS[M+H-H2O]+165.732859911
AllCCS[M+NH4]+172.632859911
AllCCS[M+Na]+173.532859911
AllCCS[M-H]-164.432859911
AllCCS[M+Na-2H]-164.032859911
AllCCS[M+HCOO]-163.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
trans-Resveratrol 4'-sulfateOC1=CC(\C=C\C2=CC=C(OS(O)(=O)=O)C=C2)=CC(O)=C15382.6Standard polar33892256
trans-Resveratrol 4'-sulfateOC1=CC(\C=C\C2=CC=C(OS(O)(=O)=O)C=C2)=CC(O)=C12667.5Standard non polar33892256
trans-Resveratrol 4'-sulfateOC1=CC(\C=C\C2=CC=C(OS(O)(=O)=O)C=C2)=CC(O)=C13206.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
trans-Resveratrol 4'-sulfate,1TMS,isomer #1C[Si](C)(C)OC1=CC(O)=CC(/C=C/C2=CC=C(OS(=O)(=O)O)C=C2)=C13094.0Semi standard non polar33892256
trans-Resveratrol 4'-sulfate,1TMS,isomer #2C[Si](C)(C)OS(=O)(=O)OC1=CC=C(/C=C/C2=CC(O)=CC(O)=C2)C=C13122.4Semi standard non polar33892256
trans-Resveratrol 4'-sulfate,2TMS,isomer #1C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OS(=O)(=O)O)C=C2)=CC(O[Si](C)(C)C)=C13058.8Semi standard non polar33892256
trans-Resveratrol 4'-sulfate,2TMS,isomer #2C[Si](C)(C)OC1=CC(O)=CC(/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C2)=C13071.7Semi standard non polar33892256
trans-Resveratrol 4'-sulfate,3TMS,isomer #1C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C2)=CC(O[Si](C)(C)C)=C13056.6Semi standard non polar33892256
trans-Resveratrol 4'-sulfate,3TMS,isomer #1C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C2)=CC(O[Si](C)(C)C)=C13046.5Standard non polar33892256
trans-Resveratrol 4'-sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C/C2=CC=C(OS(=O)(=O)O)C=C2)=C13387.4Semi standard non polar33892256
trans-Resveratrol 4'-sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(/C=C/C2=CC(O)=CC(O)=C2)C=C13379.0Semi standard non polar33892256
trans-Resveratrol 4'-sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OS(=O)(=O)O)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C13647.7Semi standard non polar33892256
trans-Resveratrol 4'-sulfate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)=C13572.0Semi standard non polar33892256
trans-Resveratrol 4'-sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C13798.6Semi standard non polar33892256
trans-Resveratrol 4'-sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C13807.4Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - trans-Resveratrol 4'-sulfate GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-0591000000-a3e240c4db1beff2736f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - trans-Resveratrol 4'-sulfate GC-MS (2 TMS) - 70eV, Positivesplash10-00di-6009400000-e650440a9f010a2fe2512017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - trans-Resveratrol 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 - trans-Resveratrol 4'-sulfate 10V, Positive-QTOFsplash10-0a4i-0129000000-1df5826c673ce3bc762d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Resveratrol 4'-sulfate 20V, Positive-QTOFsplash10-06vl-0391000000-4237938c77636500221d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Resveratrol 4'-sulfate 40V, Positive-QTOFsplash10-03kj-4910000000-1ce17af93980065572cc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Resveratrol 4'-sulfate 10V, Negative-QTOFsplash10-0a4i-0019000000-db2083edcf874f6c5c372017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Resveratrol 4'-sulfate 20V, Negative-QTOFsplash10-056r-0093000000-cbd81cff6fdf06faf9802017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Resveratrol 4'-sulfate 40V, Negative-QTOFsplash10-057j-3690000000-54de6125e6797baaca5a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Resveratrol 4'-sulfate 10V, Positive-QTOFsplash10-0a4i-0009000000-67937b4a5be1e07937ce2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Resveratrol 4'-sulfate 20V, Positive-QTOFsplash10-054o-0192000000-19787d5e3640cd18e2182021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Resveratrol 4'-sulfate 40V, Positive-QTOFsplash10-005a-0920000000-cbb7751c6cb9132161492021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Resveratrol 4'-sulfate 10V, Negative-QTOFsplash10-0a4i-0009000000-7d00b2c608a324ecaddf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Resveratrol 4'-sulfate 20V, Negative-QTOFsplash10-0a4i-0009000000-3629bb025c442fa080cf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Resveratrol 4'-sulfate 40V, Negative-QTOFsplash10-0ab9-5879000000-f0821b98e41a63cf2b152021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 1007 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029959
KNApSAcK IDNot Available
Chemspider ID22547276
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound29986833
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 References
  1. Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]