1.0 2010-04-08 22:05:06 UTC 2019-11-26 02:56:39 UTC FDB001768 Deepoxyneoxanthin (1R,3S)-6-[(3E,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-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol is a member of the class of compounds known as xanthophylls. Xanthophylls 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 (1R,3S)-6-[(3E,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-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (3R,3'R)-6,7-Didehydro-5,6-dihydro-3,3',5-trihydroxy-beta,beta-carotene C40H56O3 584.8708 584.422945658 (1R,3S)-6-[(1M,3E,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-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol (1R,3S)-6-[(1M,3E,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-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol 24730-28-7 O[C@@H]1CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)C=[C@]=C2C(C)(C)C[C@H](O)C[C@@]2(C)O)C(C)(C)C1 InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37-39(8,9)27-35(42)28-40(37,10)43/h11-23,34-35,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t24-,34+,35-,40+/m0/s1 GRSPARSXNHKGDG-UKFPYSNVSA-N logp 7.87 ALOGPS logs -5.90 ALOGPS solubility 7.36e-04 g/l ALOGPS logp 7.24 ChemAxon pka_strongest_acidic 14.04 ChemAxon pka_strongest_basic -1.1 ChemAxon iupac (1R,3S)-6-[(1M,3E,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-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol ChemAxon average_mass 584.8708 ChemAxon mono_mass 584.422945658 ChemAxon smiles O[C@@H]1CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)C=[C@]=C2C(C)(C)C[C@H](O)C[C@@]2(C)O)C(C)(C)C1 ChemAxon formula C40H56O3 ChemAxon inchi InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37-39(8,9)27-35(42)28-40(37,10)43/h11-23,34-35,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t24-,34+,35-,40+/m0/s1 ChemAxon inchikey GRSPARSXNHKGDG-UKFPYSNVSA-N ChemAxon polar_surface_area 60.69 ChemAxon refractivity 195.34 ChemAxon polarizability 74.07 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 3 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1255693 Specdb::MsMs 1255694 Specdb::MsMs 1255695 Specdb::MsMs 1370881 Specdb::MsMs 1370882 Specdb::MsMs 1370883 Dandelion Type 1 specific Taraxacum officinale 50225 Sunflower Type 1 specific Helianthus annuus 4232