1.0 2010-04-08 22:12:44 UTC 2019-11-26 03:13:59 UTC FDB016939 (3S,3'S,5R,5'R,6R)-3,6-Epoxy-5,6-dihydro-3',5,8'-trihydroxy-beta,kappa-caroten-6'-one Constituent of the oyster Crassostrea gigas. (3S,3'S,5R,5'R,6R)-3,6-Epoxy-5,6-dihydro-3',5,8'-trihydroxy-beta,kappa-caroten-6'-one is found in mollusks. C40H56O5 616.8696 616.412774902 (2Z,4E,6E,8E,10E,12E,14E,16E,18E)-3-hydroxy-1-(3-hydroxy-1,2,2-trimethylcyclopentyl)-19-{2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl}-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,18E)-3-hydroxy-1-(3-hydroxy-1,2,2-trimethylcyclopentyl)-19-{2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl}-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one 256505-53-0 C\C(\C=C\C=C(/C)\C=C\C12OC(CC1(C)C)CC2(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C(/O)=C/C(=O)C1(C)CCC(O)C1(C)C InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-24-40-36(5,6)26-32(45-40)27-39(40,10)44)15-11-12-16-29(2)19-14-20-31(4)33(41)25-35(43)38(9)23-22-34(42)37(38,7)8/h11-21,24-25,32,34,41-42,44H,22-23,26-27H2,1-10H3/b12-11+,17-13+,19-14+,24-21+,28-15+,29-16+,30-18+,31-20+,33-25- JBFAUTAUPAPLMY-UQDXBYLISA-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 heteropolycyclic compounds Acryloyl compounds Cyclic alcohols and derivatives Cyclopentanols Dialkyl ethers Enols Enones Hydrocarbon derivatives Ketones Monosaccharides Organic oxides Oxacyclic compounds Tertiary alcohols Tetrahydrofurans Vinylogous acids Acryloyl-group Alcohol Aliphatic heteropolycyclic compound Alpha,beta-unsaturated ketone Carbonyl group Cyclic alcohol Cyclopentanol Dialkyl ether Enol Enone Ether Hydrocarbon derivative Ketone Monosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Secondary alcohol Tertiary alcohol Tetrahydrofuran Vinylogous acid Xanthophyll logp 7.38 ALOGPS logs -5.91 ALOGPS solubility 7.55e-04 g/l ALOGPS logp 7.44 ChemAxon pka_strongest_acidic 8.88 ChemAxon pka_strongest_basic -2.9 ChemAxon iupac (2Z,4E,6E,8E,10E,12E,14E,16E,18E)-3-hydroxy-1-(3-hydroxy-1,2,2-trimethylcyclopentyl)-19-{2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl}-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\C12OC(CC1(C)C)CC2(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C(/O)=C/C(=O)C1(C)CCC(O)C1(C)C ChemAxon formula C40H56O5 ChemAxon inchi InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-24-40-36(5,6)26-32(45-40)27-39(40,10)44)15-11-12-16-29(2)19-14-20-31(4)33(41)25-35(43)38(9)23-22-34(42)37(38,7)8/h11-21,24-25,32,34,41-42,44H,22-23,26-27H2,1-10H3/b12-11+,17-13+,19-14+,24-21+,28-15+,29-16+,30-18+,31-20+,33-25- ChemAxon inchikey JBFAUTAUPAPLMY-UQDXBYLISA-N ChemAxon polar_surface_area 86.99 ChemAxon refractivity 195.39 ChemAxon polarizability 75.43 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19564 Specdb::CMs 45553 Specdb::CMs 540855 Specdb::CMs 540856 Specdb::CMs 540857 Specdb::CMs 540858 Specdb::CMs 540859 Specdb::CMs 540860 Specdb::CMs 540861 Specdb::CMs 540862 Specdb::CMs 540863 Specdb::CMs 540864 Specdb::CMs 540865 Specdb::CMs 540866 Specdb::CMs 792705 Specdb::MsMs 63852 Specdb::MsMs 63853 Specdb::MsMs 63854 Specdb::MsMs 120864 Specdb::MsMs 120865 Specdb::MsMs 120866 Specdb::MsMs 2706221 Specdb::MsMs 2706222 Specdb::MsMs 2706223 Specdb::MsMs 2999098 Specdb::MsMs 2999099 Specdb::MsMs 2999100 HMDB37795 #<Reference:0x000055ce2ec39ae0> Mollusks Unknown generic 6447