Showing metabocard for p-Coumaric acid sulfate (BMDB0096254)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:03:44 UTC
Update Date2020-03-13 22:44:02 UTC
BMDB IDBMDB0096254
Secondary Accession Numbers
  • BMDB96254
Metabolite Identification
Common Namep-Coumaric acid sulfate
Descriptionp-Coumaric acid sulfate, also known as p-(sulfooxy)-cinnamic acid or zosteric acid, belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid. Based on a literature review a significant number of articles have been published on p-Coumaric acid sulfate.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
4-(Sulfooxy)benzeneacrylic acidChEBI
p-(Sulfooxy)-cinnamic acidChEBI
p-(Sulphooxy)-cinnamic acidChEBI
Zosteric acidChEBI
4-(Sulfooxy)benzeneacrylateGenerator
4-(Sulphooxy)benzeneacrylateGenerator
4-(Sulphooxy)benzeneacrylic acidGenerator
p-(Sulfooxy)-cinnamateGenerator
p-(Sulphooxy)-cinnamateGenerator
ZosterateGenerator
p-Coumarate sulfateGenerator
p-Coumarate sulphateGenerator
p-Coumaric acid sulfuric acidGenerator
p-Coumaric acid sulphuric acidGenerator
(2E)-3-[4-(Sulfooxy)phenyl]prop-2-enoateHMDB
(2E)-3-[4-(Sulphooxy)phenyl]prop-2-enoateHMDB
(2E)-3-[4-(Sulphooxy)phenyl]prop-2-enoic acidHMDB
p-Sulfoxycinnamic acidHMDB
p-SulfoxycinnamateHMDB
p-SulphoxycinnamateHMDB
p-Sulphoxycinnamic acidHMDB
(e)-3-(4-Sulfooxyphenyl)prop-2-enoateHMDB
(e)-3-(4-Sulphooxyphenyl)prop-2-enoateHMDB
(e)-3-(4-Sulphooxyphenyl)prop-2-enoic acidHMDB
(2E)-3-[4-(Sulfooxy)phenyl]-2-propenoic acidHMDB
(2E)-3-[4-(Sulfooxy)phenyl]prop-2-enoic acidHMDB
3-[4-(Sulfooxy)phenyl]-2-propenoic acidHMDB
4-Hydroxycinnamic acid sulfateHMDB
4-Hydroxycinnamic acid sulphateHMDB
Coumaric acid sulfateHMDB
Coumaric acid sulphateHMDB
Coumaric acid-O-sulfateHMDB
Coumaric acid-O-sulphateHMDB
p-Coumaric acid sulphateHMDB
p-trans-Coumaric acid sulfateHMDB
p-trans-Coumaric acid sulphateHMDB
p-Coumaric acid sulfateHMDB
Chemical FormulaC9H8O6S
Average Molecular Weight244.22
Monoisotopic Molecular Weight244.004159152
IUPAC Name(2E)-3-[4-(sulfooxy)phenyl]prop-2-enoic acid
Traditional Name(2E)-3-[4-(sulfooxy)phenyl]prop-2-enoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)\C=C\C1=CC=C(OS(O)(=O)=O)C=C1
InChI Identifier
InChI=1S/C9H8O6S/c10-9(11)6-3-7-1-4-8(5-2-7)15-16(12,13)14/h1-6H,(H,10,11)(H,12,13,14)/b6-3+
InChI KeyOYDCCWNLILCHDJ-ZZXKWVIFSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassCinnamic acids
Direct ParentCinnamic acids
Alternative Parents
Substituents
  • Cinnamic acid
  • Phenylsulfate
  • Arylsulfate
  • Phenoxy compound
  • Styrene
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Monocyclic benzene moiety
  • Organic sulfuric acid or derivatives
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.45ALOGPS
logP1.36ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)-2.2ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area100.9 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.03 m³·mol⁻¹ChemAxon
Polarizability21.73 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00g0-7391000000-bc201a71a132975def11View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-02du-1930000000-3d315c3620eb789149d8View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-03dl-0940000000-fbb46379c85b55e3ed0cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-014i-0900000000-c807c3402a792fb5c9c7View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-014i-0900000000-7dfb031dd66f2f93fd55View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-03dl-0940000000-2fc6870eecc42a60801cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0190000000-19dd364ad88ddbb9db31View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002b-0940000000-2b3b871ba7a5cf24deccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f79-9500000000-af136c2da6ca0b33e4daView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0190000000-cc7126b9fa36790786b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-044m-0940000000-1b9d6de3829c9378ebdeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kb-2900000000-0ec900596fffebf912a5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-e0264036c945f3b958c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0490000000-d929eb453a459e4f242fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-5900000000-eb9f4cc9a4bbe250928eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0190000000-faaabde50e3c72325b25View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-054k-0490000000-c85b169c2a0a99e13927View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fc0-0900000000-e7d68ea3024fdbaf3b44View in MoNA
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0125166
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB084080
KNApSAcK IDC00056286
Chemspider ID4797737
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6070438
PDB IDNot Available
ChEBI ID144380
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available