24875259 -OEChem-10051722443D 66 66 0 1 0 0 0 0 0999 V2000 -4.3964 -0.7659 2.5119 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9945 0.4264 0.6626 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8283 1.3005 -1.7100 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4456 0.1817 -2.4364 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6080 -1.2093 0.9219 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2836 -1.3323 -0.5791 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1282 -1.0914 1.1494 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8227 -0.0433 1.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9395 -0.2156 -1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7715 -0.0716 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7068 -2.6784 -1.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2311 0.3552 -0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3426 -0.2165 1.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5004 0.6112 0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9901 0.3823 0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0118 1.8749 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7947 1.4887 1.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0505 -0.3673 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4111 2.6038 -1.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2716 1.2151 1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1377 1.6581 0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6226 1.3754 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9896 0.1285 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6629 2.5235 -0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3582 -1.1010 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5472 -1.9813 -0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0209 -3.1827 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0764 -1.8687 -1.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2714 -2.1235 1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2045 -1.2518 -0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6050 -2.0603 0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9989 -0.0299 2.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1894 0.9206 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7929 -2.8147 -1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2447 -3.5057 -0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3964 -2.7549 -2.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0783 -1.1098 1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0113 -1.4702 3.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2526 0.3209 -0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2578 -0.5892 1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 2.7102 0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0357 1.7935 -0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5947 2.1297 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5596 2.4753 0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5101 1.5485 2.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9944 0.0644 0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9928 -1.3934 0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0675 -0.3728 -0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8986 3.3150 -2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3277 2.7221 -1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7104 2.8511 -0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6581 0.5953 2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9574 1.2549 1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1710 2.2427 -0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7397 0.2808 -1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0782 -0.0024 -0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9840 3.5583 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5811 2.5194 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0986 2.1741 -1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6310 -1.2965 1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9267 -3.1561 0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3845 -3.2311 1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3310 -4.1035 -0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4362 -2.7240 -2.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4054 -0.9629 -2.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9812 -1.8706 -1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 38 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 19 1 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 29 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 30 1 0 0 0 0 7 10 1 0 0 0 0 7 31 1 0 0 0 0 8 13 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 13 14 2 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 2 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 25 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 26 2 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 M END > DB12326 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LJTSIMVOOOLKOL-FNRDIUJOSA-N/SDF?record_type=3d > COC1=C(OC)C(=O)[C@H](C)[C@@H](C\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H]1O > InChI=1S/C24H38O4/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-20-19(5)21(25)23(27-6)24(28-7)22(20)26/h10,12,14,19-20,22,26H,8-9,11,13,15H2,1-7H3/b17-12+,18-14+/t19-,20-,22-/m1/s1 > LJTSIMVOOOLKOL-FNRDIUJOSA-N > C24H38O4 > 390.564 > 390.277009704 > 4 > 66 > 46.92576186069962 > 1 > 1 > 0 > 1 > (4R,5R,6R)-4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]cyclohex-2-en-1-one > 5.21 > 4.733890150333332 > -4.99 > 0 > 1 > 0 > 18.705581468793376 > 13.512348756843888 > -3.4494900995692532 > 55.760000000000005 > 120.0712 > 10 > 1 > 3.99e-03 g/l > (4R,5R,6R)-4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]cyclohex-2-en-1-one > 0 $$$$