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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2020-11-01 18:35:30 UTC
Update Date2020-11-09 23:31:25 UTC
HMDB IDHMDB0240716
Secondary Accession NumbersNone
Metabolite Identification
Common Namecis-Ferulic acid 4-sulfate
Descriptioncis-Ferulic acid 4-sulfate, also known as cis-ferulate 4-sulphate, belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Based on a literature review very few articles have been published on cis-Ferulic acid 4-sulfate.
Structure
Thumb
Synonyms
ValueSource
cis-Ferulate 4-sulfateGenerator
cis-Ferulate 4-sulphateGenerator
cis-Ferulic acid 4-sulfuric acidGenerator
cis-Ferulic acid 4-sulphuric acidGenerator
3-[3-Methoxy-4-(sulfooxy)phenyl]prop-2-enoateHMDB
3-[3-Methoxy-4-(sulphooxy)phenyl]prop-2-enoateHMDB
3-[3-Methoxy-4-(sulphooxy)phenyl]prop-2-enoic acidHMDB
Chemical FormulaC10H10O7S
Average Molecular Weight274.24
Monoisotopic Molecular Weight274.014723836
IUPAC Name3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enoic acid
Traditional Name3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enoic acid
CAS Registry NumberNot Available
SMILES
COC1=C(OS(O)(=O)=O)C=CC(C=CC(O)=O)=C1
InChI Identifier
InChI=1S/C10H10O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2-6H,1H3,(H,11,12)(H,13,14,15)
InChI KeyPZPATWACAAOHTJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassHydroxycinnamic acids and derivatives
Direct ParentCoumaric acids and derivatives
Alternative Parents
Substituents
  • Cinnamic acid
  • Coumaric acid or derivatives
  • Phenylsulfate
  • Arylsulfate
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Styrene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Organic sulfuric acid or derivatives
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • 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
logP-0.32ALOGPS
logP1.2ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)-2.2ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area110.13 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity61.5 m³·mol⁻¹ChemAxon
Polarizability24.11 ųChemAxon
Number of Rings1ChemAxon
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]+162.88430932474
DeepCCS[M-H]-160.52630932474
DeepCCS[M-2H]-193.41230932474
DeepCCS[M+Na]+168.97730932474
AllCCS[M+H]+159.332859911
AllCCS[M+H-H2O]+155.732859911
AllCCS[M+NH4]+162.632859911
AllCCS[M+Na]+163.632859911
AllCCS[M-H]-154.132859911
AllCCS[M+Na-2H]-154.232859911
AllCCS[M+HCOO]-154.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
cis-Ferulic acid 4-sulfateCOC1=C(OS(O)(=O)=O)C=CC(C=CC(O)=O)=C14444.2Standard polar33892256
cis-Ferulic acid 4-sulfateCOC1=C(OS(O)(=O)=O)C=CC(C=CC(O)=O)=C12105.6Standard non polar33892256
cis-Ferulic acid 4-sulfateCOC1=C(OS(O)(=O)=O)C=CC(C=CC(O)=O)=C12458.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
cis-Ferulic acid 4-sulfate,1TMS,isomer #1COC1=CC(C=CC(=O)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O2483.9Semi standard non polar33892256
cis-Ferulic acid 4-sulfate,1TMS,isomer #1COC1=CC(C=CC(=O)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O2483.9Semi standard non polar33892256
cis-Ferulic acid 4-sulfate,1TMS,isomer #2COC1=CC(C=CC(=O)O)=CC=C1OS(=O)(=O)O[Si](C)(C)C2506.1Semi standard non polar33892256
cis-Ferulic acid 4-sulfate,1TMS,isomer #2COC1=CC(C=CC(=O)O)=CC=C1OS(=O)(=O)O[Si](C)(C)C2506.1Semi standard non polar33892256
cis-Ferulic acid 4-sulfate,2TMS,isomer #1COC1=CC(C=CC(=O)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C2468.4Semi standard non polar33892256
cis-Ferulic acid 4-sulfate,2TMS,isomer #1COC1=CC(C=CC(=O)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C2482.3Standard non polar33892256
cis-Ferulic acid 4-sulfate,2TMS,isomer #1COC1=CC(C=CC(=O)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C3244.5Standard polar33892256
cis-Ferulic acid 4-sulfate,1TBDMS,isomer #1COC1=CC(C=CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O2762.0Semi standard non polar33892256
cis-Ferulic acid 4-sulfate,1TBDMS,isomer #1COC1=CC(C=CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O2762.0Semi standard non polar33892256
cis-Ferulic acid 4-sulfate,1TBDMS,isomer #2COC1=CC(C=CC(=O)O)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2760.1Semi standard non polar33892256
cis-Ferulic acid 4-sulfate,1TBDMS,isomer #2COC1=CC(C=CC(=O)O)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2760.1Semi standard non polar33892256
cis-Ferulic acid 4-sulfate,2TBDMS,isomer #1COC1=CC(C=CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C3001.5Semi standard non polar33892256
cis-Ferulic acid 4-sulfate,2TBDMS,isomer #1COC1=CC(C=CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C3022.2Standard non polar33892256
cis-Ferulic acid 4-sulfate,2TBDMS,isomer #1COC1=CC(C=CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C3292.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00gi-6194000000-af9906ac00d0c397e1c12017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4m-1980000000-0a04a82fe28e63433e612017-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enoic 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 - cis-Ferulic acid 4-sulfate 10V, Positive-QTOFsplash10-0a4i-0090000000-cbbeeecc312476cf7b4c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Ferulic acid 4-sulfate 20V, Positive-QTOFsplash10-056s-1790000000-c30f07543dbbb35fc47e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Ferulic acid 4-sulfate 40V, Positive-QTOFsplash10-003r-8920000000-1c33c8ea0fa1f33c6ead2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Ferulic acid 4-sulfate 10V, Negative-QTOFsplash10-00di-0090000000-5f31290999c27432202e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Ferulic acid 4-sulfate 20V, Negative-QTOFsplash10-00bc-0950000000-498bb5d6540050ba1f922019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Ferulic acid 4-sulfate 40V, Negative-QTOFsplash10-0059-4900000000-3eb0d6bf9f242cb7be062019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Ferulic acid 4-sulfate 10V, Positive-QTOFsplash10-0a4i-0290000000-1af5b5745da90ec7f9fd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Ferulic acid 4-sulfate 20V, Positive-QTOFsplash10-004i-0920000000-f89ce8310fc96f9e69372021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Ferulic acid 4-sulfate 40V, Positive-QTOFsplash10-01q9-2900000000-277ba2ff8bec524d449e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Ferulic acid 4-sulfate 10V, Negative-QTOFsplash10-00di-0090000000-31ce769cc85e2eadefca2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Ferulic acid 4-sulfate 20V, Negative-QTOFsplash10-004j-6190000000-6e72be15cb6746c0823e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Ferulic acid 4-sulfate 40V, Negative-QTOFsplash10-0002-9400000000-adf92ccf0dc6414f1c262021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDFDB086813
KNApSAcK IDNot Available
Chemspider ID139794
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound158932
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