Record Information
Version1.0
Creation date2010-04-08 22:09:23 UTC
Update date2019-11-26 03:04:21 UTC
Primary IDFDB010942
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-O-p-Coumaroyltartronic acid
Description2-O-p-Coumaroyltartronic acid belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. 2-O-p-Coumaroyltartronic acid has been detected, but not quantified in, pulses. This could make 2-O-p-coumaroyltartronic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-O-p-Coumaroyltartronic acid.
CAS Number95519-23-6
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.2 g/LALOGPS
logP1.78ALOGPS
logP1.68ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)2.3ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area121.13 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity61.87 m³·mol⁻¹ChemAxon
Polarizability24.38 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H10O7
IUPAC name2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propanedioic acid
InChI IdentifierInChI=1S/C12H10O7/c13-8-4-1-7(2-5-8)3-6-9(14)19-10(11(15)16)12(17)18/h1-6,10,13H,(H,15,16)(H,17,18)/b6-3+
InChI KeyRWROLZXFRYSDLG-ZZXKWVIFSA-N
Isomeric SMILESOC(=O)C(OC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O
Average Molecular Weight266.2036
Monoisotopic Molecular Weight266.042652674
Classification
Description Belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassHydroxycinnamic acids and derivatives
Direct ParentCoumaric acid esters
Alternative Parents
Substituents
  • Coumaric acid ester
  • Coumaric acid or derivatives
  • Cinnamic acid ester
  • Tricarboxylic acid or derivatives
  • Styrene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Fatty acid ester
  • Benzenoid
  • Fatty acyl
  • 1,3-dicarbonyl compound
  • Monocyclic benzene moiety
  • Monosaccharide
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-O-p-Coumaroyltartronic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-1900000000-ad9c52b777ca3198644aSpectrum
Predicted GC-MS2-O-p-Coumaroyltartronic acid, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014i-9670200000-3132d3d8bf2f3bbb014dSpectrum
Predicted GC-MS2-O-p-Coumaroyltartronic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-0590000000-9a62753273f2e13c3ec92016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006t-0920000000-a3bcb41622882439b4d82016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gi0-3900000000-07a80c76e1ca5d4490fc2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0390000000-a8bf66aadfa3b3f89fb62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-2950000000-3cdd899decd9c67d7acb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00fs-7910000000-3fa0374402103177f5652016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0690000000-de7da38fa0f3a162caa12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-5920000000-1761c47299ee882b3fb42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1900000000-470b2083433051eb8eb82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0910000000-61e837f43835fe5947b62021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-0900000000-2d66a894946502ce95da2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-4900000000-ef82e1eb8a8f24f633622021-09-23View Spectrum
NMRNot Available
ChemSpider ID30776963
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID24189734
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32956
CRC / DFC (Dictionary of Food Compounds) IDJJM09-U:FWO07-X
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference