1.0 2010-04-08 22:12:12 UTC 2019-11-26 03:12:40 UTC FDB016049 3-Oxo-18-dehydroursolic acid Constituent Pyrus communis (pear). 3-Oxo-18-dehydroursolic acid is found in pomes. 3-Oxo-12,18-ursadien-28-oic acid 3-Oxo-18-dehydroursolic acid C30H44O3 452.6686 452.329045274 1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydropicene-4a-carboxylic acid 1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,7,8,8a,11,12,12b,13-dodecahydropicene-4a-carboxylic acid 273223-69-1 CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2=C1C)C(O)=O InChI=1S/C30H44O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18,21-22H,9-17H2,1-7H3,(H,32,33) SHLWEZVZPAYIHX-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 Carboxylic acids Cyclic ketones Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic ketone Hydrocarbon derivative Ketone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Triterpenoid logp 6.85 ALOGPS logs -5.45 ALOGPS solubility 1.60e-03 g/l ALOGPS melting_point Mp 90-91° logp 6.7 ChemAxon pka_strongest_acidic 4.66 ChemAxon pka_strongest_basic -7.5 ChemAxon iupac 1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydropicene-4a-carboxylic acid ChemAxon average_mass 452.6686 ChemAxon mono_mass 452.329045274 ChemAxon smiles CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2=C1C)C(O)=O ChemAxon formula C30H44O3 ChemAxon inchi InChI=1S/C30H44O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18,21-22H,9-17H2,1-7H3,(H,32,33) ChemAxon inchikey SHLWEZVZPAYIHX-UHFFFAOYSA-N ChemAxon polar_surface_area 54.37 ChemAxon refractivity 133.46 ChemAxon polarizability 53.27 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 76842 Specdb::MsMs 76843 Specdb::MsMs 76844 Specdb::MsMs 136785 Specdb::MsMs 136786 Specdb::MsMs 136787 Specdb::MsMs 2813567 Specdb::MsMs 2813568 Specdb::MsMs 2813569 Specdb::MsMs 2891538 Specdb::MsMs 2891539 Specdb::MsMs 2891540 Specdb::CMs 19890 Specdb::CMs 45210 Specdb::CMs 147779 HMDB37065 #<Reference:0x000055ce305bfa28> Pomes Unknown generic