1.0 2010-04-08 22:08:11 UTC 2018-05-28 22:21:53 UTC FDB008671 Methyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate Constituent of Bixa orellana (annatto). Methyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate C25H30O3 378.5039 378.219494826 methyl (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoate methyl (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoate 201996-46-5 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 InChI=1S/C25H30O3/c1-21(13-8-15-23(3)17-10-20-26)11-6-7-12-22(2)14-9-16-24(4)18-19-25(27)28-5/h6-20H,1-5H3/b7-6+,13-8+,14-9+,17-10+,19-18+,21-11+,22-12+,23-15+,24-16- AXJDLEYLECTZDP-PASTWLGUSA-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 Aldehydes Enals Enoate esters Fatty acid esters Fatty aldehydes Hydrocarbon derivatives Methyl esters Monocarboxylic acids and derivatives Organic oxides Acyclic diterpenoid Aldehyde Aliphatic acyclic compound Alpha,beta-unsaturated aldehyde Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Enal Enoate ester Fatty acid ester Fatty acyl Fatty aldehyde Hydrocarbon derivative Methyl ester Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound logp 6.22 ALOGPS logs -5.42 ALOGPS solubility 1.45e-03 g/l ALOGPS logp 5.37 ChemAxon pka_strongest_basic -4.3 ChemAxon iupac methyl (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoate ChemAxon average_mass 378.5039 ChemAxon mono_mass 378.219494826 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 ChemAxon formula C25H30O3 ChemAxon inchi InChI=1S/C25H30O3/c1-21(13-8-15-23(3)17-10-20-26)11-6-7-12-22(2)14-9-16-24(4)18-19-25(27)28-5/h6-20H,1-5H3/b7-6+,13-8+,14-9+,17-10+,19-18+,21-11+,22-12+,23-15+,24-16- ChemAxon inchikey AXJDLEYLECTZDP-PASTWLGUSA-N ChemAxon polar_surface_area 43.37 ChemAxon refractivity 128.13 ChemAxon polarizability 46.72 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21603 Specdb::CMs 134107 Specdb::CMs 141841 Specdb::MsMs 77484 Specdb::MsMs 77485 Specdb::MsMs 77486 Specdb::MsMs 137619 Specdb::MsMs 137620 Specdb::MsMs 137621 Specdb::MsMs 2265426 Specdb::MsMs 2265427 Specdb::MsMs 2265428 Specdb::MsMs 3076170 Specdb::MsMs 3076171 Specdb::MsMs 3076172 HMDB31978 #<Reference:0x000055ce31836490>