1.0 2010-04-08 22:11:41 UTC 2025-11-19 00:53:04 UTC FDB015166 3-O-p-trans-Coumaroylalphitolic acid Constituent of the fruit of Ziziphus jujuba (Chinese date). 3-O-p-trans-Coumaroylalphitolic acid is found in fruits. 3-O-p-trans-Coumaroylalphitolic acid C39H54O6 618.855 618.392039459 16-hydroxy-17-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylic acid 16-hydroxy-17-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylic acid 67911-62-0 CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)CC(O)C(OC(=O)\C=C\C6=CC=C(O)C=C6)C(C)(C)C5CCC34C)C12)C(O)=O InChI=1S/C39H54O6/c1-23(2)26-16-19-39(34(43)44)21-20-37(6)27(32(26)39)13-14-30-36(5)22-28(41)33(35(3,4)29(36)17-18-38(30,37)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-12,15,26-30,32-33,40-41H,1,13-14,16-22H2,2-7H3,(H,43,44)/b15-10+ AQHKWALTXQHZKK-XNTDXEJSSA-N belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Triterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Aromatic homopolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 18-hydroxysteroids Carbonyl compounds Carboxylic acids Cinnamic acid esters Coumaric acid esters Coumaric acids and derivatives Cyclic alcohols and derivatives Dicarboxylic acids and derivatives Enoate esters Fatty acid esters Hydrocarbon derivatives Organic oxides Oxosteroids Secondary alcohols Styrenes 1-hydroxy-2-unsubstituted benzenoid 18-hydroxysteroid 18-oxosteroid Alcohol Alpha,beta-unsaturated carboxylic ester Aromatic homopolycyclic compound Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid ester Coumaric acid or derivatives Cyclic alcohol Dicarboxylic acid or derivatives Enoate ester Fatty acid ester Fatty acyl Hydrocarbon derivative Hydroxycinnamic acid or derivatives Hydroxysteroid Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Phenol Secondary alcohol Steroid Styrene Triterpenoid logp 6.29 ALOGPS logs -6.07 ALOGPS solubility 5.24e-04 g/l ALOGPS melting_point Mp 279-282° logp 8.3 ChemAxon pka_strongest_acidic 4.75 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 16-hydroxy-17-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylic acid ChemAxon average_mass 618.855 ChemAxon mono_mass 618.392039459 ChemAxon smiles CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)CC(O)C(OC(=O)\C=C\C6=CC=C(O)C=C6)C(C)(C)C5CCC34C)C12)C(O)=O ChemAxon formula C39H54O6 ChemAxon inchi InChI=1S/C39H54O6/c1-23(2)26-16-19-39(34(43)44)21-20-37(6)27(32(26)39)13-14-30-36(5)22-28(41)33(35(3,4)29(36)17-18-38(30,37)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-12,15,26-30,32-33,40-41H,1,13-14,16-22H2,2-7H3,(H,43,44)/b15-10+ ChemAxon inchikey AQHKWALTXQHZKK-XNTDXEJSSA-N ChemAxon polar_surface_area 104.06 ChemAxon refractivity 175.54 ChemAxon polarizability 71.52 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 103308 Specdb::MsMs 103309 Specdb::MsMs 103310 Specdb::MsMs 169320 Specdb::MsMs 169321 Specdb::MsMs 169322 Specdb::MsMs 2421198 Specdb::MsMs 2421199 Specdb::MsMs 2421200 Specdb::MsMs 2544874 Specdb::MsMs 2544875 Specdb::MsMs 2544876 Specdb::CMs 19275 Specdb::CMs 44795 Specdb::CMs 542276 Specdb::CMs 542277 Specdb::CMs 542278 Specdb::CMs 542279 Specdb::CMs 542280 Specdb::CMs 542281 Specdb::CMs 542282 Specdb::CMs 542283 Specdb::CMs 542284 Specdb::CMs 542285 Specdb::CMs 542286 Specdb::CMs 542287 Specdb::CMs 792754 HMDB0036299 Fruits Unknown generic Jujube Type 1 specific Ziziphus zizyphus 48393