1.0 2010-04-08 22:04:31 UTC 2019-11-26 02:54:37 UTC FDB000298 Caffeoyl aspartic acid Constituent of roasted cocoa beans [CCD]. Caffeoyl aspartic acid is found in cocoa powder and hot chocolate. (+)-N-[3',4'-Dihydroxy-(E)-cinnamoyl]-L-aspartic acid N-Caffeoylaspartic acid C13H13NO7 295.2448 295.069201775 2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]butanedioic acid 2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]butanedioic acid 860295-20-1 OC(=O)CC(NC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O InChI=1S/C13H13NO7/c15-9-3-1-7(5-10(9)16)2-4-11(17)14-8(13(20)21)6-12(18)19/h1-5,8,15-16H,6H2,(H,14,17)(H,18,19)(H,20,21)/b4-2+ YNHFZQQNJPOYRC-DUXPYHPUSA-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 1-hydroxy-4-unsubstituted benzenoids Carbonyl compounds Carboxylic acids Catechols Cinnamic acid amides Dicarboxylic acids and derivatives Hydrocarbon derivatives Hydroxycinnamic acids and derivatives N-acyl-alpha amino acids Organic oxides Organonitrogen compounds Organopnictogen compounds Secondary carboxylic acid amides Styrenes 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Aromatic homomonocyclic compound Aspartic acid or derivatives Benzenoid Carbonyl group Carboxamide group Carboxylic acid Catechol Cinnamic acid amide Cinnamic 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 logp 1.47 ALOGPS logs -2.73 ALOGPS solubility 5.51e-01 g/l ALOGPS logp 0.35 ChemAxon pka_strongest_acidic 3.19 ChemAxon pka_strongest_basic 0.69 ChemAxon iupac 2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]butanedioic acid ChemAxon average_mass 295.2448 ChemAxon mono_mass 295.069201775 ChemAxon smiles OC(=O)CC(NC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O ChemAxon formula C13H13NO7 ChemAxon inchi InChI=1S/C13H13NO7/c15-9-3-1-7(5-10(9)16)2-4-11(17)14-8(13(20)21)6-12(18)19/h1-5,8,15-16H,6H2,(H,14,17)(H,18,19)(H,20,21)/b4-2+ ChemAxon inchikey YNHFZQQNJPOYRC-DUXPYHPUSA-N ChemAxon polar_surface_area 144.16 ChemAxon refractivity 70.35 ChemAxon polarizability 27.84 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 7 ChemAxon donor_count 5 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 5627 Specdb::CMs 41257 Specdb::MsMs 43143 Specdb::MsMs 43144 Specdb::MsMs 43145 Specdb::MsMs 119859 Specdb::MsMs 119860 Specdb::MsMs 119861 HMDB29294 #<Reference:0x000055ce32b13a40> Cocoa bean Type 1 specific Theobroma cacao 3641 Cocoa powder Type 2 specific 37.0 37.0 37.0 mg/100 g Hot chocolate Type 2 specific 0.904 0.903999984 0.903999984 mg/100 g Other cocoa product Type 2 specific