1.0 2010-04-08 22:04:31 UTC 2018-05-28 23:01:18 UTC FDB000299 p-Coumaroyl aspartic acid Constituent of Arabidopsis thalianaand is also found in roasted cocoa beans and coffee powder [CCD]. (+)-N-[4'-Hydroxy-(E)-cinnamoyl]-L-aspartic acid N-[4'-Hydroxy-(E)-cinnamoyl]-L-aspartic acid N-p-Coumaroylaspartic acid C13H13NO6 279.2454 279.074287153 2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]butanedioic acid 2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]butanedioic acid 151435-24-4 OC(=O)CC(NC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O InChI=1S/C13H13NO6/c15-9-4-1-8(2-5-9)3-6-11(16)14-10(13(19)20)7-12(17)18/h1-6,10,15H,7H2,(H,14,16)(H,17,18)(H,19,20)/b6-3+ FKBRNPNAUOXZMQ-ZZXKWVIFSA-N belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Aspartic acid and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids Carbonyl compounds Carboxylic acids Cinnamic acid amides Coumaric acids and derivatives Dicarboxylic acids and derivatives Hydrocarbon derivatives N-acyl-alpha amino acids Organic oxides Organonitrogen compounds Organopnictogen compounds Secondary carboxylic acid amides Styrenes 1-hydroxy-2-unsubstituted benzenoid Aromatic homomonocyclic compound Aspartic acid or derivatives Benzenoid Carbonyl group Carboxamide group Carboxylic acid Cinnamic acid amide Cinnamic acid or derivatives Coumaric acid or derivatives Dicarboxylic acid or derivatives Hydrocarbon derivative Hydroxycinnamic acid or derivatives Monocyclic benzene moiety N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Secondary carboxylic acid amide Styrene Solid logp 1.13 ALOGPS logs -2.82 ALOGPS solubility 4.21e-01 g/l ALOGPS logp 0.65 ChemAxon pka_strongest_acidic 3.45 ChemAxon pka_strongest_basic -0.7 ChemAxon iupac 2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]butanedioic acid ChemAxon average_mass 279.2454 ChemAxon mono_mass 279.074287153 ChemAxon smiles OC(=O)CC(NC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O ChemAxon formula C13H13NO6 ChemAxon inchi InChI=1S/C13H13NO6/c15-9-4-1-8(2-5-9)3-6-11(16)14-10(13(19)20)7-12(17)18/h1-6,10,15H,7H2,(H,14,16)(H,17,18)(H,19,20)/b6-3+ ChemAxon inchikey FKBRNPNAUOXZMQ-ZZXKWVIFSA-N ChemAxon polar_surface_area 123.93 ChemAxon refractivity 68.37 ChemAxon polarizability 26.94 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 25483 Specdb::CMs 41214 Specdb::CMs 132670 Specdb::CMs 140404 Specdb::CMs 175180 Specdb::MsMs 64512 Specdb::MsMs 64513 Specdb::MsMs 64514 Specdb::MsMs 121683 Specdb::MsMs 121684 Specdb::MsMs 121685 Specdb::MsMs 2664055 Specdb::MsMs 2664056 Specdb::MsMs 2664057 Specdb::MsMs 2728054 Specdb::MsMs 2728055 Specdb::MsMs 2728056 HMDB29234