6917951 -OEChem-08262117393D 59 61 0 1 0 0 0 0 0999 V2000 2.0731 0.2431 1.6386 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5211 3.8491 0.1744 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1533 2.3290 -1.5567 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6601 0.2023 -0.4365 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9481 1.0991 -1.6244 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3321 0.3089 1.1205 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8418 0.9444 1.9006 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9797 1.4502 0.3171 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5053 2.7218 1.0325 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9282 2.3881 1.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4153 -0.6919 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7549 -0.6811 0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4711 1.3366 0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0532 -1.5731 -0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6727 -1.5359 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1775 1.2589 -0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8579 -2.4439 -1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2131 -2.4254 -0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1099 -1.5171 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6772 1.1448 -0.9162 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1539 -0.1066 -1.6977 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9966 -0.5572 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4732 -0.5827 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5761 -1.4295 -1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6855 -0.1781 -1.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3459 0.3408 -0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9823 -1.7153 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3108 -1.9494 1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7116 -2.2297 2.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0231 -0.1877 1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6453 0.9161 2.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5895 1.4644 -0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1103 2.9398 1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6093 2.4920 0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 3.0578 2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9984 1.3154 1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0998 -1.5943 -0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 4.5940 0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6560 1.2854 -1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5153 -3.1437 -1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8991 -3.1140 -1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2024 -1.2689 1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5165 -2.5339 0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1052 1.1338 0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7978 -0.0080 -2.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6114 0.4660 -0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9117 -0.8078 -1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9055 -2.2561 -1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4833 -1.4210 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8596 -1.6017 -0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5682 -0.2883 1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0036 -1.0740 -2.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0842 0.6897 -2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1479 -0.1971 -0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9048 3.0877 -1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2298 0.7859 -0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6604 -3.3023 2.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0565 -1.7136 3.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7378 -1.8966 2.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 38 1 0 0 0 0 3 20 1 0 0 0 0 3 55 1 0 0 0 0 4 26 1 0 0 0 0 4 56 1 0 0 0 0 5 26 2 0 0 0 0 6 7 1 0 0 0 0 6 8 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 9 1 0 0 0 0 8 13 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 13 16 2 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 22 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 26 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 27 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 27 28 3 0 0 0 0 28 29 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 M END > DB05229 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CTPOHARTNNSRSR-APJZLKAGSA-N/SDF?record_type=3d > [H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C1=C(O2)C(CCCC(O)=O)=CC=C1 > InChI=1S/C24H30O5/c1-3-4-7-15(2)19(25)13-12-17-20(26)14-21-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28/h5,8,10,12-13,15,17,19-21,23,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28)/b13-12+/t15?,17-,19+,20+,21-,23-/m0/s1 > CTPOHARTNNSRSR-APJZLKAGSA-N > C24H30O5 > 398.499 > 398.209324066 > 5 > 59 > 0.037852775325378764 > 44.74395143017621 > 1 > 3 > 0 > 1 > 4-[(2S,3R,4R,6S)-4-hydroxy-3-[(1E,3S)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(8),9,11-trien-9-yl]butanoic acid > 3.45 > 3.5970807350000005 > -4.60 > 1 > -1 > 3 > -1 > 14.785076344202643 > 4.200712677771753 > -1.4193389705022526 > 86.99 > 112.72219999999997 > 9 > 1 > 9.90e-03 g/l > 4-[(2S,3R,4R,6S)-4-hydroxy-3-[(1E,3S)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(8),9,11-trien-9-yl]butanoic acid > 0 $$$$