1.0 2010-04-08 22:15:03 UTC 2025-11-19 02:32:07 UTC FDB020480 23-trans-p-Coumaroyloxytormentic acid Constituent of Eriobotrya japonica (loquat). 23-trans-p-Coumaroyloxytormentic acid is found in loquat and fruits. 23-trans-p-Coumaroyloxytormentic acid C39H54O8 650.8413 650.381868704 1,10,11-trihydroxy-9-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 1,10,11-trihydroxy-9-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid 144604-14-8 CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(COC(=O)\C=C\C6=CC=C(O)C=C6)C5CCC34C)C2C1(C)O)C(O)=O InChI=1S/C39H54O8/c1-23-15-18-39(33(44)45)20-19-36(4)26(31(39)38(23,6)46)12-13-29-34(2)21-27(41)32(43)35(3,28(34)16-17-37(29,36)5)22-47-30(42)14-9-24-7-10-25(40)11-8-24/h7-12,14,23,27-29,31-32,40-41,43,46H,13,15-22H2,1-6H3,(H,44,45)/b14-9+ SWEBUECVVVXRRV-NTEUORMPSA-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 12-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 Polyols Secondary alcohols Styrenes Tertiary alcohols 1-hydroxy-2-unsubstituted benzenoid 12-hydroxysteroid 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 Phenol Polyol Secondary alcohol Steroid Styrene Tertiary alcohol Triterpenoid logp 5.18 ALOGPS logs -5.66 ALOGPS solubility 1.44e-03 g/l ALOGPS logp 5.72 ChemAxon pka_strongest_acidic 4.64 ChemAxon pka_strongest_basic -3 ChemAxon iupac 1,10,11-trihydroxy-9-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6a,6b,9,12a-hexamethyl-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 650.8413 ChemAxon mono_mass 650.381868704 ChemAxon smiles CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(COC(=O)\C=C\C6=CC=C(O)C=C6)C5CCC34C)C2C1(C)O)C(O)=O ChemAxon formula C39H54O8 ChemAxon inchi InChI=1S/C39H54O8/c1-23-15-18-39(33(44)45)20-19-36(4)26(31(39)38(23,6)46)12-13-29-34(2)21-27(41)32(43)35(3,28(34)16-17-37(29,36)5)22-47-30(42)14-9-24-7-10-25(40)11-8-24/h7-12,14,23,27-29,31-32,40-41,43,46H,13,15-22H2,1-6H3,(H,44,45)/b14-9+ ChemAxon inchikey SWEBUECVVVXRRV-NTEUORMPSA-N ChemAxon polar_surface_area 144.52 ChemAxon refractivity 179.99 ChemAxon polarizability 72.45 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 7 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 287728 Specdb::MsMs 287729 Specdb::MsMs 287730 Specdb::MsMs 326626 Specdb::MsMs 326627 Specdb::MsMs 326628 Specdb::MsMs 2406386 Specdb::MsMs 2406387 Specdb::MsMs 2406388 Specdb::MsMs 2529918 Specdb::MsMs 2529919 Specdb::MsMs 2529920 Specdb::CMs 644533 Specdb::CMs 644534 Specdb::CMs 644535 Specdb::CMs 644536 Specdb::CMs 644537 Specdb::CMs 644538 Specdb::CMs 644539 Specdb::CMs 644540 Specdb::CMs 644541 Specdb::CMs 644542 Specdb::CMs 644543 Specdb::CMs 644544 Specdb::CMs 644545 Specdb::CMs 644546 Specdb::CMs 644547 Specdb::CMs 644548 Specdb::CMs 644549 Specdb::CMs 644550 Specdb::CMs 644551 Specdb::CMs 644552 Specdb::CMs 644553 Specdb::CMs 644554 Specdb::CMs 644555 Specdb::CMs 644556 Specdb::CMs 644557 HMDB0040682 Fruits Unknown generic Loquat Type 1 specific Eriobotrya japonica 32224