p-Coumaroyl tartaric acid glucosidic ester (CHEM022959)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 20:45:29 UTC
Update Date2016-11-09 01:17:36 UTC
Accession NumberCHEM022959
Identification
Common Namep-Coumaroyl tartaric acid glucosidic ester
ClassSmall Molecule
DescriptionThe D-enantiomer of tartaric acid.
Contaminant Sources
  • FooDB Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(-)-(S,S)-Tartaric acidChEBI
(-)-D-Tartaric acidChEBI
(-)-Tartaric acidChEBI
(-)-WeinsaeureChEBI
(2S,3S)-(-)-Tartaric acidChEBI
(2S,3S)-Tartaric acidChEBI
(S,S)-(-)-Tartaric acidChEBI
(S,S)-Tartaric acidChEBI
D(-)-TARTARIC ACIDChEBI
D-(-)-Tartaric acidChEBI
D-Threaric acidChEBI
LinksweinsaeureChEBI
(S,S)-TartrateKegg
D-TartrateKegg
(-)-(S,S)-TartarateGenerator
(-)-D-TartarateGenerator
(-)-TartarateGenerator
(2S,3S)-(-)-TartarateGenerator
(2S,3S)-TartarateGenerator
(S,S)-(-)-TartarateGenerator
(S,S)-TartarateGenerator
D(-)-TARTARateGenerator
D-(-)-TartarateGenerator
D-ThrearateGenerator
(S,S)-Tartric acidGenerator
D-Tartric acidGenerator
D-TartarateGenerator
(2S,3S)-2,3-Dihydroxybutanedioic acidHMDB
TartrateHMDB
Calcium tartrateMeSH
Tartaric acid, ((r*,r*)-(+-))-isomerMeSH
(R*,r*)-(+-)-2,3-dihydroxybutanedioic acid, monoammonium monosodium saltMeSH
Aluminum tartrateMeSH
Sodium ammonium tartrateMeSH
Tartaric acid, (R-(r*,r*))-isomerMeSH
Tartaric acid, (S-(r*,r*))-isomerMeSH
Ammonium tartrateMeSH
Calcium tartrate tetrahydrateMeSH
Potassium tartrateMeSH
Seignette saltMeSH
Sodium potassium tartrateMeSH
Stannous tartrateMeSH
Tartaric acidMeSH
Tartaric acid, (r*,s*)-isomerMeSH
Tartaric acid, ammonium sodium salt, (1:1:1) salt, (r*,r*)-(+-)-isomerMeSH
Tartaric acid, calcium salt, (R-r*,r*)-isomerMeSH
MN(III) tartrateMeSH
Sodium tartrateMeSH
Tartaric acid, monoammonium salt, (R-(r*,r*))-isomerMeSH
Chemical FormulaC4H6O6
Average Molecular Mass150.087 g/mol
Monoisotopic Mass150.016 g/mol
CAS Registry Number147-71-7
IUPAC Name(2S,3S)-2,3-dihydroxybutanedioic acid
Traditional NameD-tartaric acid
SMILESO[C@@H]([C@H](O)C(O)=O)C(O)=O
InChI IdentifierInChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1
InChI KeyFEWJPZIEWOKRBE-LWMBPPNESA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentSugar acids and derivatives
Alternative Parents
Substituents
  • Beta-hydroxy acid
  • Short-chain hydroxy acid
  • Sugar acid
  • Monosaccharide
  • Hydroxy acid
  • Dicarboxylic acid or derivatives
  • Alpha-hydroxy acid
  • Fatty acid
  • Secondary alcohol
  • 1,2-diol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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 Solubility161 g/LALOGPS
logP-1.3ALOGPS
logP-1.8ChemAxon
logS0.03ALOGPS
pKa (Strongest Acidic)2.72ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area115.06 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity26.21 m³·mol⁻¹ChemAxon
Polarizability11.61 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-9100000000-8bde7767994dfa024f04Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-00di-8029100000-283552abf9161a349136Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-000b-7900000000-726ac5a26ac0040576beSpectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-0596-9000000000-698b74eb297da7ed080aSpectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0007-9000000000-e954c3d69ce9d53ebf7dSpectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-000j-9400000000-80b5d59532138e72b995Spectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-0072-9600000000-9aade42ff2130e489743Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05bb-7900000000-146a1c7b189a7bbacda0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9500000000-f7af07684007cf14bdceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-a8f5502da9e4d13e4144Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4s-4900000000-4b81a8a41abed679d134Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9200000000-b73e0df104053da76268Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-4d8ce26149e6d7a8763fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ue9-1900000000-6a73140cfa5a0c0234e3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-9600000000-ca8758d1e65f5dbe35d9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a70-9100000000-1630b812321816f95d11Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05o0-3900000000-e52d00e2e7427df264f9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05p9-9300000000-1e180faafcb2fce14102Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bt9-9000000000-254ae2874ffc06d5337aSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
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 IDHMDB0029878
FooDB IDFDB001110
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDD-TARTRATE
METLIN IDNot Available
PDB IDTAR
Wikipedia LinkTartaric acid
Chemspider ID388726
ChEBI ID15672
PubChem Compound ID439655
Kegg Compound IDC02107
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.