1.0 2010-04-08 22:12:44 UTC 2019-11-26 03:13:59 UTC FDB016940 (3S,3'S,5R,5'R,6R)-6,7-Didehydro-5,6-dihydro-3,3',5,8'-tetrahydroxy-beta,kappa-caroten-6'-one Constituent of the oyster Crassostrea gigas. (3S,3'S,5R,5'R,6R)-6,7-Didehydro-5,6-dihydro-3,3',5,8'-tetrahydroxy-beta,kappa-caroten-6'-one is found in mollusks. C40H56O5 616.8696 616.412774902 (2Z,4E,6E,8E,10E,12E,14E,16E)-19-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3-hydroxy-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one (2Z,4E,6E,8E,10E,12E,14E,16E)-19-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3-hydroxy-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one 256505-54-1 C\C(\C=C\C=C(/C)C=C=C1C(C)(C)CC(O)CC1(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C(/O)=C/C(=O)C1(C)CC(O)CC1(C)C InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-37(5,6)24-32(41)27-40(35,10)45)15-11-12-16-29(2)19-14-20-31(4)34(43)23-36(44)39(9)26-33(42)25-38(39,7)8/h11-21,23,32-33,41-43,45H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,34-23- WFHXPAQOVQBWGU-UVMKZGRBSA-N belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Xanthophylls Organic compounds Lipids and lipid-like molecules Prenol lipids Tetraterpenoids Aliphatic homomonocyclic compounds Acryloyl compounds Cyclic alcohols and derivatives Cyclopentanols Enols Enones Hydrocarbon derivatives Ketones Organic oxides Tertiary alcohols Vinylogous acids Acryloyl-group Alcohol Aliphatic homomonocyclic compound Alpha,beta-unsaturated ketone Carbonyl group Cyclic alcohol Cyclopentanol Enol Enone Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Tertiary alcohol Vinylogous acid Xanthophyll logp 6.90 ALOGPS logs -5.81 ALOGPS solubility 9.58e-04 g/l ALOGPS logp 6.72 ChemAxon pka_strongest_acidic 8.88 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac (2Z,4E,6E,8E,10E,12E,14E,16E)-19-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3-hydroxy-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one ChemAxon average_mass 616.8696 ChemAxon mono_mass 616.412774902 ChemAxon smiles C\C(\C=C\C=C(/C)C=C=C1C(C)(C)CC(O)CC1(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C(/O)=C/C(=O)C1(C)CC(O)CC1(C)C ChemAxon formula C40H56O5 ChemAxon inchi InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-37(5,6)24-32(41)27-40(35,10)45)15-11-12-16-29(2)19-14-20-31(4)34(43)23-36(44)39(9)26-33(42)25-38(39,7)8/h11-21,23,32-33,41-43,45H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,34-23- ChemAxon inchikey WFHXPAQOVQBWGU-UVMKZGRBSA-N ChemAxon polar_surface_area 97.99 ChemAxon refractivity 197.25 ChemAxon polarizability 75.06 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 5 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 95280 Specdb::MsMs 95281 Specdb::MsMs 95282 Specdb::MsMs 159507 Specdb::MsMs 159508 Specdb::MsMs 159509 Specdb::MsMs 2266305 Specdb::MsMs 2266306 Specdb::MsMs 2266307 Specdb::MsMs 3075252 Specdb::MsMs 3075253 Specdb::MsMs 3075254 Specdb::CMs 15569 Specdb::CMs 45554 Specdb::CMs 540867 Specdb::CMs 540868 Specdb::CMs 540869 Specdb::CMs 540870 Specdb::CMs 540871 Specdb::CMs 540872 Specdb::CMs 540873 Specdb::CMs 540874 Specdb::CMs 540875 Specdb::CMs 540876 Specdb::CMs 540877 Specdb::CMs 540878 Specdb::CMs 540879 Specdb::CMs 540880 Specdb::CMs 540881 Specdb::CMs 540882 Specdb::CMs 540883 Specdb::CMs 540884 Specdb::CMs 540885 Specdb::CMs 540886 Specdb::CMs 540887 Specdb::CMs 540888 Specdb::CMs 540889 HMDB37796 #<Reference:0x000055ce32596068> Mollusks Unknown generic 6447