Showing metabocard for Sinapic acid 4-O-sulfate (BMDB0096207)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:02:57 UTC
Update Date2020-04-22 18:56:44 UTC
BMDB IDBMDB0096207
Secondary Accession Numbers
  • BMDB96207
Metabolite Identification
Common NameSinapic acid 4-O-sulfate
DescriptionSinapic acid 4-O-sulfate, also known as (e)-sinapic acid sulphate or sinapate 4-O-sulfate, 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 a small amount of articles have been published on Sinapic acid 4-O-sulfate.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Sinapate 4-O-sulfateGenerator
Sinapate 4-O-sulphateGenerator
Sinapic acid 4-O-sulfuric acidGenerator
Sinapic acid 4-O-sulphuric acidGenerator
(2E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid sulfateHMDB
(2E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid sulphateHMDB
(e)-3,5-Dimethoxy-4-hydroxycinnamic acid sulfateHMDB
(e)-3,5-Dimethoxy-4-hydroxycinnamic acid sulphateHMDB
(e)-3-(4-Hydroxy-3,5-dimethoxyphenyl)acrylic acid sulfateHMDB
(e)-3-(4-Hydroxy-3,5-dimethoxyphenyl)acrylic acid sulphateHMDB
(e)-Sinapic acid sulfateHMDB
(e)-Sinapic acid sulphateHMDB
3,5-Dimethoxy-4-hydroxy-trans-cinnamic acid sulfateHMDB
3,5-Dimethoxy-4-hydroxy-trans-cinnamic acid sulphateHMDB
3,5-Dimethoxy-4-hydroxycinnamic acid sulfateHMDB
3,5-Dimethoxy-4-hydroxycinnamic acid sulphateHMDB
3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid sulfateHMDB
3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid sulphateHMDB
4-Hydroxy-3,5-dimethoxycinnamic acid sulfateHMDB
4-Hydroxy-3,5-dimethoxycinnamic acid sulphateHMDB
e-Sinapinic acid sulfateHMDB
e-Sinapinic acid sulphateHMDB
Sinapic acid sulfateHMDB
Sinapic acid sulphateHMDB
Sinapic acid-4'-O-sulfateHMDB
Sinapic acid-4'-O-sulphateHMDB
Sinapic acid-4-O-sulfateHMDB
Sinapic acid-4-O-sulphateHMDB
Sinapic acid-4’-O-sulfateHMDB
Sinapic acid-4’-O-sulphateHMDB
Sinapinic acid sulfateHMDB
Sinapinic acid sulphateHMDB
Synapitic acid sulfateHMDB
Synapitic acid sulphateHMDB
trans-4-Hydroxy-3,5-dimethoxycinnamic acid sulfateHMDB
trans-4-Hydroxy-3,5-dimethoxycinnamic acid sulphateHMDB
trans-Sinapic acid sulfateHMDB
trans-Sinapic acid sulphateHMDB
trans-Sinapinic acid sulfateHMDB
trans-Sinapinic acid sulphateHMDB
Chemical FormulaC11H12O8S
Average Molecular Weight304.27
Monoisotopic Molecular Weight304.02528852
IUPAC Name(2E)-3-[3,5-dimethoxy-4-(sulfooxy)phenyl]prop-2-enoic acid
Traditional Name(2E)-3-[3,5-dimethoxy-4-(sulfooxy)phenyl]prop-2-enoic acid
CAS Registry NumberNot Available
SMILES
[H]\C(=C(\[H])C1=CC(OC)=C(OS(O)(=O)=O)C(OC)=C1)C(O)=O
InChI Identifier
InChI=1S/C11H12O8S/c1-17-8-5-7(3-4-10(12)13)6-9(18-2)11(8)19-20(14,15)16/h3-6H,1-2H3,(H,12,13)(H,14,15,16)/b4-3+
InChI KeyKJWQVTFGBFEXMV-ONEGZZNKSA-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
  • M-dimethoxybenzene
  • Dimethoxybenzene
  • Anisole
  • Methoxybenzene
  • Styrene
  • Phenol ether
  • Phenoxy compound
  • Alkyl aryl ether
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Monocyclic benzene moiety
  • Organic sulfuric acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Ether
  • Organic oxide
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
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-0.13ALOGPS
logP1.04ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area119.36 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity67.96 m³·mol⁻¹ChemAxon
Polarizability27.44 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 (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-01vo-1910000000-c5c23a198fad2b85e247View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-00di-0092000000-1244dc9085582bea8aebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-04430922647f7b1ae254View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-0091000000-cadd5dca8babaae49f88View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0005-9440000000-cbe7cd7dc7839e28d78bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0093000000-017912cf5f1aa782635cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0190000000-3cdf1772d9f3501b7e49View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-3930000000-6d5acca31ee869a0bfd8View 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 IDHMDB0060020
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB093756
KNApSAcK IDNot Available
Chemspider ID28554517
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102354829
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available