1.02010-04-08 22:07:41 UTC2019-11-26 03:01:43 UTCFDB007592Oleanolic acid methyl esterOleanolic 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. C31H50O3470.738470.37599547methyl 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-carboxylatemethyl 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-carboxylateCOC(=O)C12CCC(C)(C)CC1C1=CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)CC2InChI=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,10-19H2,1-8H3BTXWOKJOAGWCSN-UHFFFAOYSA-Nlogp6.98logs-6.35solubility2.09e-04 g/llogp6.74pka_strongest_acidic19.49pka_strongest_basic-0.84iupacmethyl 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-carboxylateaverage_mass470.738mono_mass470.37599547smilesCOC(=O)C12CCC(C)(C)CC1C1=CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)CC2formulaC31H50O3inchiInChI=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,10-19H2,1-8H3inchikeyBTXWOKJOAGWCSN-UHFFFAOYSA-Npolar_surface_area46.53refractivity138.39polarizability57.01rotatable_bond_count2acceptor_count2donor_count1physiological_charge0formal_charge0Specdb::MsMs81390Specdb::MsMs81391Specdb::MsMs81392Specdb::MsMs142485Specdb::MsMs142486Specdb::MsMs142487Specdb::MsMs3604166Specdb::MsMs3604167Specdb::MsMs3604168Specdb::MsMs3605431Specdb::MsMs3605432Specdb::MsMs3605433Common grapeType 1specificVitis vinifera29760hemolytic973