LUT
概要
表記: | (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL |
別名: | (3R,3'R)-BETA,BETA-CAROTENE-3,3'-DIOL LUTEIN |
組成式: | C40 H56 O2 |
電荷: | 0 |
化学式量: | 568.871 Da |
分子種別: | NON-POLYMER |
化合物名
プログラム | バージョン | 表記 |
ACDLabs | 10.04 | (3R,3'S,6R)-4,5-didehydro-5,6-dihydro-beta,beta-carotene-3,3'-diol |
OpenEye OEToolkits | 1.5.0 | (1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohex-2-enyl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-ol |
化合物記述子(線形表記)
種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | OC2CC(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C1C(=CC(O)CC1(C)C)C)C)C)C)C)C(C)(C)C2)C |
SMILES_CANONICAL | CACTVS | 3.341 | CC(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C)\C=C\C=C(C)\C=C\[C@H]2C(=C[C@H](O)CC2(C)C)C |
SMILES | CACTVS | 3.341 | CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[CH](O)CC1(C)C)C=CC=C(C)C=C[CH]2C(=C[CH](O)CC2(C)C)C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1=C(C(C[C@H](C1)O)(C)C)\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H]2C(=C[C@@H](CC2(C)C)O)C)\C)\C |
SMILES | OpenEye OEToolkits | 1.5.0 | CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)C |
InChI | InChI | 1.03 | 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 |
InChIKey | InChI | 1.03 | KBPHJBAIARWVSC-NSIPBSJQSA-N |