1.02010-04-08 22:04:31 UTC2019-11-26 02:54:37 UTCFDB000298Caffeoyl aspartic acidConstituent of roasted cocoa beans [CCD]. Caffeoyl aspartic acid is found in cocoa powder and hot chocolate.(+)-N-[3',4'-Dihydroxy-(E)-cinnamoyl]-L-aspartic acidN-Caffeoylaspartic acidC13H13NO7295.2448295.0692017752-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]butanedioic acid2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]butanedioic acid860295-20-1OC(=O)CC(NC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=OInChI=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 derivativesOrganic compoundsOrganic acids and derivativesCarboxylic acids and derivativesAmino acids, peptides, and analoguesAromatic homomonocyclic compounds1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsCarbonyl compoundsCarboxylic acidsCatecholsCinnamic acid amidesDicarboxylic acids and derivativesHydrocarbon derivativesHydroxycinnamic acids and derivativesN-acyl-alpha amino acidsOrganic oxidesOrganonitrogen compoundsOrganopnictogen compoundsSecondary carboxylic acid amidesStyrenes1-hydroxy-2-unsubstituted benzenoid1-hydroxy-4-unsubstituted benzenoidAromatic homomonocyclic compoundAspartic acid or derivativesBenzenoidCarbonyl groupCarboxamide groupCarboxylic acidCatecholCinnamic acid amideCinnamic acid or derivativesDicarboxylic acid or derivativesHydrocarbon derivativeHydroxycinnamic acid or derivativesMonocyclic benzene moietyN-acyl-alpha amino acid or derivativesN-acyl-alpha-amino acidOrganic nitrogen compoundOrganic oxideOrganic oxygen compoundOrganonitrogen compoundOrganooxygen compoundOrganopnictogen compoundPhenolSecondary carboxylic acid amideStyrenelogp1.47logs-2.73solubility5.51e-01 g/llogp0.35pka_strongest_acidic3.19pka_strongest_basic0.69iupac2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]butanedioic acidaverage_mass295.2448mono_mass295.069201775smilesOC(=O)CC(NC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=OformulaC13H13NO7inchiInChI=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+inchikeyYNHFZQQNJPOYRC-DUXPYHPUSA-Npolar_surface_area144.16refractivity70.35polarizability27.84rotatable_bond_count6acceptor_count7donor_count5physiological_charge-2formal_charge0Specdb::CMs5627Specdb::CMs41257Specdb::MsMs43143Specdb::MsMs43144Specdb::MsMs43145Specdb::MsMs119859Specdb::MsMs119860Specdb::MsMs119861HMDB29294#<Reference:0x0000555675dae3c0>Cocoa beanType 1specificTheobroma cacao3641Cocoa powderType 2specific37.037.037.0mg/100 gHot chocolateType 2specific0.9040.9039999840.903999984mg/100 gOther cocoa productType 2specific