SODIUM 3-METHOXY-4-HYDROXYCINNAMATE (CHEM007515)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:26:41 UTC
Update Date2016-11-09 01:09:56 UTC
Accession NumberCHEM007515
Identification
Common NameSODIUM 3-METHOXY-4-HYDROXYCINNAMATE
ClassSmall Molecule
DescriptionAn organic sodium salt resulting from the replacement of the proton from the 3-hydroxy group of ferulic acid by a sodium ion.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid monosodium saltChEBI
Monosodium 3-(4-hydroxy-3-methoxyphenyl)-2-propenoateChEBI
Monosodium 4-hydroxy-3-methoxycinnamateChEBI
Sodium 3-methoxy-4-hydroxycinnamateChEBI
3-(4-Hydroxy-3-methoxyphenyl)-2-propenoate monosodium saltGenerator
Monosodium 3-(4-hydroxy-3-methoxyphenyl)-2-propenoic acidGenerator
Monosodium 4-hydroxy-3-methoxycinnamic acidGenerator
Sodium 3-methoxy-4-hydroxycinnamic acidGenerator
Sodium ferulic acidGenerator
Sodium;(e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acidGenerator
Ferulic acid, monosodium saltMeSH
8,8'-Diferulic acidMeSH
Ferulic acidMeSH
4-Hydroxy-3-methoxycinnamic acidMeSH
Ferulic acid, (Z)-isomerMeSH
Ferulic acid, (e)-isomerMeSH
Sodium ferulateMeSH
Chemical FormulaC10H9NaO4
Average Molecular Mass216.168 g/mol
Monoisotopic Mass216.040 g/mol
CAS Registry Number24276-84-4
IUPAC Namesodium 4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxybenzen-1-olate
Traditional Namesodium 4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxybenzenolate
SMILES[Na+].[H]\C(=C(\[H])C1=CC(OC)=C([O-])C=C1)C(O)=O
InChI IdentifierInChI=1S/C10H10O4.Na/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13;/h2-6,11H,1H3,(H,12,13);/q;+1/p-1/b5-3+;
InChI KeyNCTHNHPAQAVBEB-WGCWOXMQSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassHydroxycinnamic acids and derivatives
Direct ParentHydroxycinnamic acids
Alternative Parents
Substituents
  • Cinnamic acid
  • Coumaric acid or derivatives
  • Hydroxycinnamic acid
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Styrene
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboxylic acid salt
  • Carboxylic acid derivative
  • Organic alkali metal salt
  • Carboxylic acid
  • Ether
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Organic oxygen compound
  • Organic sodium salt
  • Organic salt
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.72 g/LALOGPS
logP2.47ALOGPS
logP1.67ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)3.77ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area69.59 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity62.05 m³·mol⁻¹ChemAxon
Polarizability18.94 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-0900000000-625a35045344c3eb660cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002b-0900000000-d68c9873ee6ca34a388eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-067j-2900000000-421288ae3a0bc42ad44cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0930000000-17678c3c1be925ce6405Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-c830f4a93e00efe8a0d8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a7l-1900000000-37d494f841d03143c340Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkSodium_ferulate
Chemspider IDNot Available
ChEBI ID114954
PubChem Compound ID5321361
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=24336018
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24441025
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24489938
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=24940428
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=25120634
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=25174394
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=25538068
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=25561283
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=25667662
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=25724163
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=25901166
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=26016240
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=26121854
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=26184304
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=26279420
16. https://www.ncbi.nlm.nih.gov/pubmed/?term=26521454