1.0 2016-09-30 23:04:25 UTC 2020-04-22 15:12:14 UTC BMDB0003415 BMDB03415 (3R,3'S,6'R)-b,e-Carotene-3,3'-diol (3R,3'r,6'r,9'-cis)-b,epsilon-Carotene-3,3'-diol (3R,3'r,6'r,9'-cis)-Β,epsilon-carotene-3,3'-diol (9'z,3R,3'r,6'r)-Β,​ε-carotene-3,3'-diol (9'z,3R,3'r,6'r)-Lutein (9'z,3R,3'r,6'r)-beta,​epsilon-carotene-3,3'-diol (3R,​3'r,​6'r,​9'-​cis)​-β,​ε-​carotene-​3,​3'-​diol (3R,​3'r,​6'r,​9'-​cis)​-beta,​epsilon-​carotene-​3,​3'-​diol (9'z)-Lutein 9'-cis-Lutein Neolutein b' C40H56O2 568.886 568.428031043 (1R,4R)-4-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol (1R,4R)-4-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol 79516-56-6 C/C(/C=C/C=C(/C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20+/t35-,36+,37-/m0/s1 KBPHJBAIARWVSC-VKIKRWDYSA-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. Organic compounds Lipids and lipid-like molecules Prenol lipids Tetraterpenoids Xanthophylls Hydrocarbon derivatives Secondary alcohols Alcohol Aliphatic homomonocyclic compound Hydrocarbon derivative Organic oxygen compound Organooxygen compound Secondary alcohol Xanthophyll Aliphatic homomonocyclic compounds Solid logp 8.29 ALOGPS logs -5.89 ALOGPS logp 8.55 ChemAxon pka_strongest_acidic 18.22 ChemAxon pka_strongest_basic -0.91 ChemAxon iupac (1R,4R)-4-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol ChemAxon average_mass 568.886 ChemAxon mono_mass 568.428031043 ChemAxon smiles C/C(/C=C/C=C(/C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C ChemAxon formula C40H56O2 ChemAxon inchi InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20+/t35-,36+,37-/m0/s1 ChemAxon inchikey KBPHJBAIARWVSC-VKIKRWDYSA-N ChemAxon polar_surface_area 40.46 ChemAxon refractivity 195.06 ChemAxon polarizability 73.16 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 2 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 282218 Specdb::CMs 365857 Specdb::CMs 365858 Specdb::CMs 365859 Specdb::CMs 365860 Specdb::CMs 365861 Specdb::CMs 365862 Specdb::MsMs 1292293 Specdb::MsMs 1292294 Specdb::MsMs 1292295 Specdb::MsMs 1406983 Specdb::MsMs 1406984 Specdb::MsMs 1406985 Specdb::MsMs 2723190 Specdb::MsMs 2723191 Specdb::MsMs 2723192 Specdb::MsMs 2955861 Specdb::MsMs 2955862 Specdb::MsMs 2955863 FDB023085 74854267 131801656 C00035777