Mrv1652306202120043D 72 75 0 0 0 0 999 V2000 -3.2886 -2.8277 3.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8065 -3.1940 3.6224 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6573 -4.6552 4.1081 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1031 -5.7465 3.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7527 -5.5368 2.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7419 -7.1744 3.5437 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1029 -8.1092 2.5386 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9810 -2.8908 2.3399 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5225 -3.2613 2.4978 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3339 -2.2617 1.6507 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2856 -1.5360 0.7835 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0323 -2.4582 -0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 -0.1652 0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9025 0.1745 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2920 1.4721 -0.7604 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1498 2.5104 -0.8380 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5335 3.8129 -1.6243 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6139 4.5845 -0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0967 3.6009 -3.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2973 4.7170 -1.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3556 5.9393 -1.5984 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0008 4.0690 -2.1571 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3287 2.9041 -1.2388 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2225 1.8199 -1.1952 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2031 1.0633 -2.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 0.8071 -0.0106 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8959 0.1015 -0.0772 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1699 -0.9381 1.0358 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9153 -1.4275 1.7898 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6384 -0.4639 2.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8693 -3.2210 4.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4284 -1.7441 3.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7257 -3.2175 2.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4068 -2.5804 4.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2323 -4.7906 5.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6089 -4.8501 4.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2724 -7.4309 4.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6629 -7.2439 3.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7053 -7.6347 1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3970 -3.5211 1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 -4.2882 2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8559 -3.2024 3.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0988 -2.7797 1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8648 -1.5634 2.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1364 -3.5043 -0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 -2.4597 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 -2.1492 -1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7144 -0.5352 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1323 1.8878 -0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6672 1.2334 -1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0105 2.8610 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8620 5.5400 -1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2688 4.8147 0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5465 4.0166 -0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3504 4.5648 -3.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3866 3.1303 -3.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0129 3.0029 -3.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7993 4.8167 -2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9331 3.7671 -3.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4922 3.2963 -0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2814 2.4689 -1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1733 0.6010 -2.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5450 0.2663 -2.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0077 1.7183 -3.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5743 1.4310 0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 -0.3935 -1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6973 0.8488 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8879 -0.4982 1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6955 -1.7876 0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3380 0.5387 2.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1527 -0.8320 3.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5328 -0.3432 3.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 16 15 1 0 0 0 0 11 10 1 0 0 0 0 10 9 1 0 0 0 0 9 8 1 0 0 0 0 8 29 1 0 0 0 0 15 14 1 0 0 0 0 20 21 2 0 0 0 0 14 13 2 0 0 0 0 17 18 1 1 0 0 0 26 13 1 0 0 0 0 17 19 1 0 0 0 0 17 16 1 0 0 0 0 29 30 1 1 0 0 0 24 23 1 0 0 0 0 26 65 1 1 0 0 0 24 16 1 0 0 0 0 16 51 1 1 0 0 0 24 25 1 6 0 0 0 26 27 1 0 0 0 0 11 12 1 6 0 0 0 13 11 1 0 0 0 0 8 2 1 0 0 0 0 29 28 1 0 0 0 0 2 1 1 0 0 0 0 28 27 1 0 0 0 0 2 3 1 0 0 0 0 29 11 1 0 0 0 0 3 4 1 0 0 0 0 22 20 1 0 0 0 0 4 6 1 0 0 0 0 22 23 1 0 0 0 0 6 7 1 0 0 0 0 20 17 1 0 0 0 0 8 40 1 6 0 0 0 24 26 1 0 0 0 0 4 5 2 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 14 48 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 2 34 1 1 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 M END > NP0034316 > NP-MRD > [H]OC([H])([H])C(=O)C([H])([H])[C@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C([H])C([H])([H])[C@@]4([H])C(C(=O)C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > InChI=1S/C27H42O3/c1-17(15-18(29)16-28)19-9-13-27(6)21-7-8-22-24(2,3)23(30)11-12-25(22,4)20(21)10-14-26(19,27)5/h7,17,19-20,22,28H,8-16H2,1-6H3/t17-,19-,20-,22-,25+,26-,27+/m0/s1 > IPALYVZOVKJMJG-WAWRXQFFSA-N > C27H42O3 > 414.63 > 414.313395212 > 3 > 72 > 49.40311595303272 > 1 > 1 > 0 > 0 > (1R,2R,7R,11S,14S,15S)-14-[(2S)-5-hydroxy-4-oxopentan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-one > 5.44 > 5.290848153000001 > -5.22 > 0 > 4 > 0 > 19.2055109205294 > 13.873753509472635 > -3.291417054524983 > 54.37 > 121.70609999999995 > 4 > 0 > 2.51e-03 g/l > (1R,2R,7R,11S,14S,15S)-14-[(2S)-5-hydroxy-4-oxopentan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-one > 0 > NP0034316 > toonaciliatin L $$$$