1.0 2010-04-08 22:10:21 UTC 2018-05-28 23:39:10 UTC FDB012772 trans-Geranylgeranylbixin Constituent of Bixa orellana (annatto) seeds. (9E)-6-(3,7,11,15-Tetramethyl-2,6,10,14-hexadecatetraenyl)-bixin (9E)-6-Geranylgeranylbixin (9E)-Geranylgeranylbixin trans-6-(3,7,11,15-Tetramethyl-2,6,10,14-hexadecatetraenyl)-bixin trans-Geranylgeranylbixin C45H62O4 666.9714 666.464810472 1-methyl 20-(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl (2Z,4Z,6Z,8E,10E,12Z,14E,16Z,18Z)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate 1-methyl 20-(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl (2Z,4Z,6Z,8E,10E,12Z,14E,16Z,18Z)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate 247030-35-9 COC(=O)\C=C/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/C45H62O4/c1-36(2)18-13-21-39(5)24-14-25-40(6)26-17-29-43(9)34-35-49-45(47)33-31-42(8)28-16-23-38(4)20-12-11-19-37(3)22-15-27-41(7)30-32-44(46)48-10/h11-12,15-16,18-20,22-24,26-28,30-34H,13-14,17,21,25,29,35H2,1-10H3/b12-11+,22-15-,23-16+,32-30-,33-31-,37-19+,38-20-,39-24+,40-26+,41-27-,42-28-,43-34- DFRROFUPJNRAIP-UGJJRUAASA-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 9.15 ALOGPS logs -6.34 ALOGPS solubility 3.07e-04 g/l ALOGPS logp 12.25 ChemAxon pka_strongest_basic -6.5 ChemAxon iupac 1-methyl 20-(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl (2Z,4Z,6Z,8E,10E,12Z,14E,16Z,18Z)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate ChemAxon average_mass 666.9714 ChemAxon mono_mass 666.464810472 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=C\C(=O)OC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C ChemAxon formula C45H62O4 ChemAxon inchi InChI=1S/C45H62O4/c1-36(2)18-13-21-39(5)24-14-25-40(6)26-17-29-43(9)34-35-49-45(47)33-31-42(8)28-16-23-38(4)20-12-11-19-37(3)22-15-27-41(7)30-32-44(46)48-10/h11-12,15-16,18-20,22-24,26-28,30-34H,13-14,17,21,25,29,35H2,1-10H3/b12-11+,22-15-,23-16+,32-30-,33-31-,37-19+,38-20-,39-24+,40-26+,41-27-,42-28-,43-34- ChemAxon inchikey DFRROFUPJNRAIP-UGJJRUAASA-N ChemAxon polar_surface_area 52.6 ChemAxon refractivity 224.35 ChemAxon polarizability 83.33 ChemAxon rotatable_bond_count 23 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19481 Specdb::MsMs 71733 Specdb::MsMs 71734 Specdb::MsMs 71735 Specdb::MsMs 130464 Specdb::MsMs 130465 Specdb::MsMs 130466 Specdb::MsMs 2715952 Specdb::MsMs 2715953 Specdb::MsMs 2715954 Specdb::MsMs 2966844 Specdb::MsMs 2966845 Specdb::MsMs 2966846 HMDB34387 #<Reference:0x000055ce33020df8>