1.0 2010-04-08 22:14:06 UTC 2019-11-26 03:17:00 UTC FDB019038 ent-15,16-Epoxy-1(10),13(16),14-halimatrien-19-oic acid Isol. (as Me ester) from seed-pod resin of Hymenaea courbaril (copinol). ent-15,16-Epoxy-1(10),13(16),14-halimatrien-19-oic acid is found in fruits. C20H28O3 316.4345 316.203844762 5-[2-(furan-3-yl)ethyl]-1,5,6-trimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid 5-[2-(furan-3-yl)ethyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid CC1CCC2C(=CCCC2(C)C(O)=O)C1(C)CCC1=COC=C1 InChI=1S/C20H28O3/c1-14-6-7-17-16(5-4-10-20(17,3)18(21)22)19(14,2)11-8-15-9-12-23-13-15/h5,9,12-14,17H,4,6-8,10-11H2,1-3H3,(H,21,22) ULDQVWIHFPQAFF-UHFFFAOYSA-N belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. Colensane and clerodane diterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Aromatic heteropolycyclic compounds Carbonyl compounds Carboxylic acids Furans Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Aromatic heteropolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Clerodane diterpenoid Furan Heteroaromatic compound Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle logp 5.42 ALOGPS logs -4.50 ALOGPS solubility 9.97e-03 g/l ALOGPS logp 5.08 ChemAxon pka_strongest_acidic 4.95 ChemAxon pka_strongest_basic -2.5 ChemAxon iupac 5-[2-(furan-3-yl)ethyl]-1,5,6-trimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid ChemAxon average_mass 316.4345 ChemAxon mono_mass 316.203844762 ChemAxon smiles CC1CCC2C(=CCCC2(C)C(O)=O)C1(C)CCC1=COC=C1 ChemAxon formula C20H28O3 ChemAxon inchi InChI=1S/C20H28O3/c1-14-6-7-17-16(5-4-10-20(17,3)18(21)22)19(14,2)11-8-15-9-12-23-13-15/h5,9,12-14,17H,4,6-8,10-11H2,1-3H3,(H,21,22) ChemAxon inchikey ULDQVWIHFPQAFF-UHFFFAOYSA-N ChemAxon polar_surface_area 50.44 ChemAxon refractivity 91.08 ChemAxon polarizability 35.92 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12628 Specdb::CMs 46410 Specdb::CMs 135806 Specdb::CMs 143540 Specdb::MsMs 95067 Specdb::MsMs 95068 Specdb::MsMs 95069 Specdb::MsMs 159234 Specdb::MsMs 159235 Specdb::MsMs 159236 Specdb::MsMs 2803489 Specdb::MsMs 2803490 Specdb::MsMs 2803491 Specdb::MsMs 2874635 Specdb::MsMs 2874636 Specdb::MsMs 2874637 HMDB39442 #<Reference:0x000055ce325a3ce0> Fruits Unknown generic