1.0 2010-04-08 22:10:30 UTC 2019-11-26 03:07:54 UTC FDB013042 3-O-trans-Coumaroylmaslinic acid Isolated from Zizyphus jujuba (Chinese date). 3-O-trans-Coumaroylmaslinic acid is found in fruits. 3-O-(4-E-Hydroxycinnamoyl)-maslinic acid 3-O-trans-Coumaroylmaslinic acid C39H54O6 618.855 618.392039459 11-hydroxy-10-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 11-hydroxy-10-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid 35482-91-8 CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)\C=C/C6=CC=C(O)C=C6)C(C)(C)C5CCC34C)C2C1)C(O)=O InChI=1S/C39H54O6/c1-34(2)18-20-39(33(43)44)21-19-37(6)26(27(39)22-34)13-14-30-36(5)23-28(41)32(35(3,4)29(36)16-17-38(30,37)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-13,15,27-30,32,40-41H,14,16-23H2,1-7H3,(H,43,44)/b15-10- KWLOAKAXMOYBRK-GDNBJRDFSA-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 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 Secondary alcohols Styrenes 1-hydroxy-2-unsubstituted benzenoid 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 Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol Secondary alcohol Styrene Triterpenoid logp 7.15 ALOGPS logs -6.07 ALOGPS solubility 5.24e-04 g/l ALOGPS melting_point Mp 278-282° logp 8.25 ChemAxon pka_strongest_acidic 4.74 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 11-hydroxy-10-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid ChemAxon average_mass 618.855 ChemAxon mono_mass 618.392039459 ChemAxon smiles CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)\C=C/C6=CC=C(O)C=C6)C(C)(C)C5CCC34C)C2C1)C(O)=O ChemAxon formula C39H54O6 ChemAxon inchi InChI=1S/C39H54O6/c1-34(2)18-20-39(33(43)44)21-19-37(6)26(27(39)22-34)13-14-30-36(5)23-28(41)32(35(3,4)29(36)16-17-38(30,37)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-13,15,27-30,32,40-41H,14,16-23H2,1-7H3,(H,43,44)/b15-10- ChemAxon inchikey KWLOAKAXMOYBRK-GDNBJRDFSA-N ChemAxon polar_surface_area 104.06 ChemAxon refractivity 176.53 ChemAxon polarizability 70.76 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 84678 Specdb::MsMs 84679 Specdb::MsMs 84680 Specdb::MsMs 146577 Specdb::MsMs 146578 Specdb::MsMs 146579 Specdb::MsMs 2735198 Specdb::MsMs 2735199 Specdb::MsMs 2735200 Specdb::MsMs 2974539 Specdb::MsMs 2974540 Specdb::MsMs 2974541 Specdb::CMs 13685 Specdb::CMs 43917 Specdb::CMs 542264 Specdb::CMs 542265 Specdb::CMs 542266 Specdb::CMs 542267 Specdb::CMs 542268 Specdb::CMs 542269 Specdb::CMs 542270 Specdb::CMs 542271 Specdb::CMs 542272 Specdb::CMs 542273 Specdb::CMs 542274 Specdb::CMs 542275 Specdb::CMs 792753 Fruits Unknown generic Jujube Type 1 specific Ziziphus zizyphus 48393