1.0 2010-04-08 22:10:39 UTC 2018-05-29 01:04:25 UTC FDB013323 6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioate Constituent of Bixa orellana (annatto) seeds 6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioate C43H60O4 640.9341 640.449160408 1-methyl 18-(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl (2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyloctadeca-2,4,6,8,10,12,14,16-octaenedioate 1-methyl 18-(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl (2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyloctadeca-2,4,6,8,10,12,14,16-octaenedioate 247030-33-7 COC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C InChI=1S/C43H60O4/c1-34(2)18-13-21-37(5)23-14-24-38(6)25-16-27-40(8)32-33-47-42(44)31-30-39(7)26-15-22-35(3)19-11-12-20-36(4)28-17-29-41(9)43(45)46-10/h11-12,15,17-20,22-23,25-26,28-32H,13-14,16,21,24,27,33H2,1-10H3/b12-11+,22-15+,28-17+,31-30+,35-19+,36-20+,37-23+,38-25+,39-26+,40-32+,41-29+ KJAWBWQJDQHEDL-KQTSZGLPSA-N belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. Acyclic diterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Aliphatic acyclic compounds Carbonyl compounds Dicarboxylic acids and derivatives Enoate esters Fatty acid esters Fatty alcohol esters Hydrocarbon derivatives Methyl esters Organic oxides Acyclic diterpenoid Aliphatic acyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Enoate ester Fatty acid ester Fatty acyl Fatty alcohol ester Hydrocarbon derivative Methyl ester Organic oxide Organic oxygen compound Organooxygen compound logp 9.00 ALOGPS logs -6.32 ALOGPS solubility 3.06e-04 g/l ALOGPS logp 11.87 ChemAxon pka_strongest_basic -6.5 ChemAxon iupac 1-methyl 18-(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl (2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyloctadeca-2,4,6,8,10,12,14,16-octaenedioate ChemAxon average_mass 640.9341 ChemAxon mono_mass 640.449160408 ChemAxon smiles COC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C ChemAxon formula C43H60O4 ChemAxon inchi InChI=1S/C43H60O4/c1-34(2)18-13-21-37(5)23-14-24-38(6)25-16-27-40(8)32-33-47-42(44)31-30-39(7)26-15-22-35(3)19-11-12-20-36(4)28-17-29-41(9)43(45)46-10/h11-12,15,17-20,22-23,25-26,28-32H,13-14,16,21,24,27,33H2,1-10H3/b12-11+,22-15+,28-17+,31-30+,35-19+,36-20+,37-23+,38-25+,39-26+,40-32+,41-29+ ChemAxon inchikey KJAWBWQJDQHEDL-KQTSZGLPSA-N ChemAxon polar_surface_area 52.6 ChemAxon refractivity 214.1 ChemAxon polarizability 81.71 ChemAxon rotatable_bond_count 22 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 94626 Specdb::MsMs 94627 Specdb::MsMs 94628 Specdb::MsMs 158691 Specdb::MsMs 158692 Specdb::MsMs 158693 Specdb::MsMs 2293398 Specdb::MsMs 2293399 Specdb::MsMs 2293400 Specdb::MsMs 2645700 Specdb::MsMs 2645701 Specdb::MsMs 2645702 Specdb::CMs 10310 HMDB34770 #<Reference:0x000055ce307dfd80>