1.0 2010-04-08 22:10:58 UTC 2019-11-26 03:09:16 UTC FDB013907 Isomasticadienonic acid Constituent of Schinus molle (California peppertree). Isomasticadienonic acid is found in herbs and spices, beverages, and fruits. 3-Oxotirucalla-8,24-dien-26-oic acid Isomasticadienonic acid C30H46O3 454.6844 454.344695338 (2E)-2-methyl-6-{2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}hept-2-enoic acid (2E)-2-methyl-6-{2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}hept-2-enoic acid 5956-26-3 CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3 InChI=1S/C30H46O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,19,21,24H,8-9,11-18H2,1-7H3,(H,32,33)/b20-10+ KDCSSVADTHDYGI-KEBDBYFISA-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 3-oxosteroids Bile acids, alcohols and derivatives Carboxylic acids Cyclic ketones Hydrocarbon derivatives Medium-chain fatty acids Monocarboxylic acids and derivatives Organic oxides Steroid acids Unsaturated fatty acids 3-oxosteroid Aliphatic homopolycyclic compound Bile acid, alcohol, or derivatives Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic ketone Fatty acid Fatty acyl Hydrocarbon derivative Ketone Medium-chain fatty acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Steroid Steroid acid Triterpenoid Unsaturated fatty acid logp 7.40 ALOGPS logs -5.76 ALOGPS solubility 7.87e-04 g/l ALOGPS melting_point Mp 166-167° logp 7.46 ChemAxon pka_strongest_acidic 4.81 ChemAxon pka_strongest_basic -7.5 ChemAxon iupac (2E)-2-methyl-6-{2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}hept-2-enoic acid ChemAxon average_mass 454.6844 ChemAxon mono_mass 454.344695338 ChemAxon smiles CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3 ChemAxon formula C30H46O3 ChemAxon inchi InChI=1S/C30H46O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,19,21,24H,8-9,11-18H2,1-7H3,(H,32,33)/b20-10+ ChemAxon inchikey KDCSSVADTHDYGI-KEBDBYFISA-N ChemAxon polar_surface_area 54.37 ChemAxon refractivity 135.44 ChemAxon polarizability 54.92 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14599 Specdb::CMs 44277 Specdb::CMs 158072 Specdb::MsMs 70263 Specdb::MsMs 70264 Specdb::MsMs 70265 Specdb::MsMs 128727 Specdb::MsMs 128728 Specdb::MsMs 128729 Specdb::MsMs 2268778 Specdb::MsMs 2268779 Specdb::MsMs 2268780 Specdb::MsMs 3072882 Specdb::MsMs 3072883 Specdb::MsMs 3072884 HMDB35247 #<Reference:0x000055ce31d23f70> Beverages Unknown generic Fruits Unknown generic Herbs and Spices Unknown generic