1.02010-04-08 22:15:41 UTC2019-11-26 03:20:21 UTCFDB021421Monocaffeoyl(-)-tartaric acidIsolated from leaves of chicory (Cichorium intybus). Monocaffeoyl(-)-tartaric acid is found in green vegetables.Monocaffeoyl(-)-tartaric acidC13H12O9312.229312.0481319822-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid[H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)OC(C(O)C(O)=O)C(O)=OInChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+SWGKAHCIOQPKFW-DUXPYHPUSA-N 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.Coumaric acids and derivativesOrganic compoundsPhenylpropanoids and polyketidesCinnamic acids and derivativesHydroxycinnamic acids and derivativesAromatic homomonocyclic compounds1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsAlpha hydroxy acids and derivativesBeta hydroxy acids and derivativesCarbonyl compoundsCarboxylic acidsCatecholsCinnamic acid estersEnoate estersFatty acid estersHydrocarbon derivativesMonosaccharidesOrganic oxidesSecondary alcoholsStyrenesSugar acids and derivativesTricarboxylic acids and derivatives1-hydroxy-2-unsubstituted benzenoid1-hydroxy-4-unsubstituted benzenoidAlcoholAlpha,beta-unsaturated carboxylic esterAlpha-hydroxy acidAromatic homomonocyclic compoundBenzenoidBeta-hydroxy acidCarbonyl groupCarboxylic acidCarboxylic acid derivativeCarboxylic acid esterCatecholCinnamic acid esterCoumaric acid or derivativesEnoate esterFatty acid esterFatty acylHydrocarbon derivativeHydroxy acidMonocyclic benzene moietyMonosaccharideOrganic oxideOrganic oxygen compoundOrganooxygen compoundPhenolSecondary alcoholStyreneSugar acidTricarboxylic acid or derivativeslogp1.68logs-2.58solubility8.16e-01 g/lmelting_pointMp 146-147°logp0.6pka_strongest_acidic2.96pka_strongest_basic-4.3iupac2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acidaverage_mass312.229mono_mass312.048131982smiles[H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)OC(C(O)C(O)=O)C(O)=OformulaC13H12O9inchiInChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+inchikeySWGKAHCIOQPKFW-DUXPYHPUSA-Npolar_surface_area161.59refractivity69.74polarizability28.16rotatable_bond_count7acceptor_count8donor_count5physiological_charge-2formal_charge0Specdb::CMs5685Specdb::MsMs75960Specdb::MsMs75961Specdb::MsMs75962Specdb::MsMs135690Specdb::MsMs135691Specdb::MsMs135692Green vegetablesUnknowngeneric