1.0 2010-04-08 22:10:33 UTC 2019-11-26 03:08:02 UTC FDB013140 2-O-Acetyl-trans-coutaric acid Constituent of spinach. 2-O-Acetyl-trans-coutaric acid is found in green vegetables. 2-O-Acetyl-3-trans-O-p-coumaroyltartaric acid 2-O-Acetyl-trans-coutaric acid C15H14O9 338.2663 338.063782046 2-(acetyloxy)-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid 2-(acetyloxy)-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid 106928-35-2 CC(=O)OC(C(OC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O)C(O)=O InChI=1S/C15H14O9/c1-8(16)23-12(14(19)20)13(15(21)22)24-11(18)7-4-9-2-5-10(17)6-3-9/h2-7,12-13,17H,1H3,(H,19,20)(H,21,22)/b7-4+ AILCSCQIQZTQJR-QPJJXVBHSA-N belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. Coumaric acid esters Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids Carbonyl compounds Carboxylic acids Cinnamic acid esters Coumaric acids and derivatives Enoate esters Fatty acid esters Hydrocarbon derivatives Monosaccharides Organic oxides Styrenes Sugar acids and derivatives Tetracarboxylic acids and derivatives 1-hydroxy-2-unsubstituted benzenoid Alpha,beta-unsaturated carboxylic ester Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cinnamic acid ester Coumaric acid ester Coumaric acid or derivatives Enoate ester Fatty acid ester Fatty acyl Hydrocarbon derivative Monocyclic benzene moiety Monosaccharide Organic oxide Organic oxygen compound Organooxygen compound Phenol Styrene Sugar acid Tetracarboxylic acid or derivatives logp 1.94 ALOGPS logs -3.09 ALOGPS solubility 2.72e-01 g/l ALOGPS melting_point Mp 194-198° dec. logp 1.34 ChemAxon pka_strongest_acidic 3.15 ChemAxon pka_strongest_basic -6 ChemAxon iupac 2-(acetyloxy)-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid ChemAxon average_mass 338.2663 ChemAxon mono_mass 338.063782046 ChemAxon smiles CC(=O)OC(C(OC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O)C(O)=O ChemAxon formula C15H14O9 ChemAxon inchi InChI=1S/C15H14O9/c1-8(16)23-12(14(19)20)13(15(21)22)24-11(18)7-4-9-2-5-10(17)6-3-9/h2-7,12-13,17H,1H3,(H,19,20)(H,21,22)/b7-4+ ChemAxon inchikey AILCSCQIQZTQJR-QPJJXVBHSA-N ChemAxon polar_surface_area 147.43 ChemAxon refractivity 76.91 ChemAxon polarizability 31.07 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 7 ChemAxon donor_count 3 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12115 Specdb::CMs 43959 Specdb::CMs 171451 Specdb::MsMs 55323 Specdb::MsMs 55324 Specdb::MsMs 55325 Specdb::MsMs 110454 Specdb::MsMs 110455 Specdb::MsMs 110456 Specdb::MsMs 2799253 Specdb::MsMs 2799254 Specdb::MsMs 2799255 Specdb::MsMs 2882225 Specdb::MsMs 2882226 Specdb::MsMs 2882227 HMDB34621 #<Reference:0x000055ce30903e78> Green vegetables Unknown generic