5312830 -OEChem-02102015383D 53 52 0 1 0 0 0 0 0999 V2000 -4.7519 -2.8259 0.0434 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5873 1.0766 -1.3467 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9368 -0.2836 0.4445 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0876 -3.6576 0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4854 -3.1136 0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0090 -2.5938 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9606 -1.9454 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3906 -3.1885 0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3844 -1.4865 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5186 -2.1537 0.3011 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8340 -0.3827 -0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3652 -1.0373 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8050 4.0537 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5894 3.1196 0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1177 3.3189 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7232 3.8457 0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2998 0.2573 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2228 0.1100 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1173 2.6396 -1.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1877 1.3256 -1.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9300 2.9217 0.9661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1379 -4.4709 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0953 -4.0972 -0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5114 -2.8013 1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2008 -3.9402 0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0061 -2.1355 1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7995 -1.8021 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2888 -1.0892 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9006 -2.2434 -1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5968 -4.0075 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3983 -3.6490 -0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0729 -2.3376 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4321 -1.1280 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5638 -1.7707 1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8349 -0.7636 -1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1465 0.4661 -0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3326 -1.3198 -1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6458 4.8374 -0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8945 4.5591 1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7518 2.3375 1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 2.6138 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9370 4.0483 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3280 2.6225 1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 4.3617 1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8976 4.6175 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4691 -2.1776 0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3394 0.5162 0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0434 3.3102 -1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1657 1.0274 -2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7984 2.1436 1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0813 2.4375 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8345 3.4878 1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4887 1.4175 -1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 46 1 0 0 0 0 2 18 1 0 0 0 0 2 53 1 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 11 18 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 17 2 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 21 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 17 47 1 0 0 0 0 19 20 2 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 M END > DB07302 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NPDSHTNEKLQQIJ-UINYOVNOSA-N/SDF?record_type=3d > CCCCC\C=C/C=C/[C@@H](O)CCCCCCCC(O)=O > InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+/t17-/m1/s1 > NPDSHTNEKLQQIJ-UINYOVNOSA-N > C18H32O3 > 296.4449 > 296.23514489 > 3 > 53 > -0.9952718944078114 > 37.228152858699104 > 0 > 2 > 0 > 1 > (9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid > 5.88 > 5.191065727333333 > -4.96 > 0 > -1 > 0 > -1 > 17.795677864657474 > 4.676745528848431 > -1.5759708475080179 > 57.53 > 90.0343 > 14 > 0 > 3.22e-03 g/l > nadph > 0 $$$$