1.0 2010-04-08 22:09:19 UTC 2019-11-26 03:04:09 UTC FDB010817 3-Benzoyloxy-6-oxo-12-ursen-28-oic acid Constituent of the famine food Momordica dioica. 3-Benzoyloxy-6-oxo-12-ursen-28-oic acid is found in fruits. 3-Benzoyloxy-6-oxo-12-ursen-28-oic acid C37H50O5 574.7899 574.36582471 10-(benzoyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-8-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 10-(benzoyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-8-oxo-1,2,3,4,5,6,7,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid 205699-24-7 CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC(=O)C6=CC=CC=C6)C(C)(C)C5C(=O)CC34C)C2C1C)C(O)=O InChI=1S/C37H50O5/c1-22-15-18-37(32(40)41)20-19-35(6)25(29(37)23(22)2)13-14-27-34(5)17-16-28(42-31(39)24-11-9-8-10-12-24)33(3,4)30(34)26(38)21-36(27,35)7/h8-13,22-23,27-30H,14-21H2,1-7H3,(H,40,41) WTRSURIFLHBSLZ-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 Aromatic homopolycyclic compounds Benzoic acid esters Benzoyl derivatives Carboxylic acid esters Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Ketones Organic oxides Aromatic homopolycyclic compound Benzenoid Benzoate ester Benzoic acid or derivatives Benzoyl Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Hydrocarbon derivative Ketone Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Triterpenoid logp 7.00 ALOGPS logs -6.22 ALOGPS solubility 3.45e-04 g/l ALOGPS melting_point Mp 256-259° logp 8.15 ChemAxon pka_strongest_acidic 4.58 ChemAxon pka_strongest_basic -6.8 ChemAxon iupac 10-(benzoyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-8-oxo-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 574.7899 ChemAxon mono_mass 574.36582471 ChemAxon smiles CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC(=O)C6=CC=CC=C6)C(C)(C)C5C(=O)CC34C)C2C1C)C(O)=O ChemAxon formula C37H50O5 ChemAxon inchi InChI=1S/C37H50O5/c1-22-15-18-37(32(40)41)20-19-35(6)25(29(37)23(22)2)13-14-27-34(5)17-16-28(42-31(39)24-11-9-8-10-12-24)33(3,4)30(34)26(38)21-36(27,35)7/h8-13,22-23,27-30H,14-21H2,1-7H3,(H,40,41) ChemAxon inchikey WTRSURIFLHBSLZ-UHFFFAOYSA-N ChemAxon polar_surface_area 80.67 ChemAxon refractivity 164.19 ChemAxon polarizability 65.66 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10681 Specdb::CMs 42986 Specdb::CMs 282414 Specdb::CMs 373249 Specdb::CMs 373250 Specdb::CMs 373251 Specdb::CMs 373252 Specdb::CMs 373253 Specdb::MsMs 82857 Specdb::MsMs 82858 Specdb::MsMs 82859 Specdb::MsMs 144339 Specdb::MsMs 144340 Specdb::MsMs 144341 Specdb::MsMs 2461951 Specdb::MsMs 2461952 Specdb::MsMs 2461953 Specdb::MsMs 2499779 Specdb::MsMs 2499780 Specdb::MsMs 2499781 HMDB32840 #<Reference:0x000055ce319bfc80> Fruits Unknown generic