1.0 2010-04-08 22:07:41 UTC 2025-11-18 23:05:05 UTC FDB007592 Oleanolic acid methyl ester Oleanolic acid methyl ester is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Oleanolic acid methyl ester is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Oleanolic acid methyl ester can be found in common grape, which makes oleanolic acid methyl ester a potential biomarker for the consumption of this food product. C31H50O3 470.738 470.37599547 methyl 10-hydroxy-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-carboxylate methyl 10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate COC(=O)C12CCC(C)(C)CC1C1=CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)CC2 InChI=1S/C31H50O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-24,32H,10-19H2,1-8H3 BTXWOKJOAGWCSN-UHFFFAOYSA-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 Aliphatic homopolycyclic compounds Carbonyl compounds Cyclic alcohols and derivatives Hydrocarbon derivatives Methyl esters Monocarboxylic acids and derivatives Organic oxides Secondary alcohols Alcohol Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Hydrocarbon derivative Methyl ester Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Triterpenoid logp 6.98 ALOGPS logs -6.35 ALOGPS solubility 2.09e-04 g/l ALOGPS logp 6.74 ChemAxon pka_strongest_acidic 19.49 ChemAxon pka_strongest_basic -0.84 ChemAxon iupac methyl 10-hydroxy-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-carboxylate ChemAxon average_mass 470.738 ChemAxon mono_mass 470.37599547 ChemAxon smiles COC(=O)C12CCC(C)(C)CC1C1=CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)CC2 ChemAxon formula C31H50O3 ChemAxon inchi InChI=1S/C31H50O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-24,32H,10-19H2,1-8H3 ChemAxon inchikey BTXWOKJOAGWCSN-UHFFFAOYSA-N ChemAxon polar_surface_area 46.53 ChemAxon refractivity 138.39 ChemAxon polarizability 57.01 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 81390 Specdb::MsMs 81391 Specdb::MsMs 81392 Specdb::MsMs 142485 Specdb::MsMs 142486 Specdb::MsMs 142487 Specdb::MsMs 3604166 Specdb::MsMs 3604167 Specdb::MsMs 3604168 Specdb::MsMs 3605431 Specdb::MsMs 3605432 Specdb::MsMs 3605433 Common grape Type 1 specific Vitis vinifera 29760 Hemolytic 973