Mrv1652306202120043D 89 93 0 0 0 0 999 V2000 0.5153 1.9404 2.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6181 2.3726 1.6338 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4707 1.7946 0.3384 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5024 2.4463 -0.4791 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9135 3.7931 -0.7528 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7294 3.7875 -1.9609 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1211 4.3286 -1.5707 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8863 5.5430 -0.8107 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0768 4.7000 -2.7357 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3929 3.5452 -3.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3956 5.2691 -2.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4607 5.7391 -3.5117 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6946 2.3615 -2.4944 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4351 1.7879 -1.8551 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3826 0.2497 -1.8991 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4322 -0.2921 -3.3565 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4428 -1.5603 -3.4012 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7163 -1.9054 -1.9228 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5249 -2.7124 -1.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9327 -2.7626 -1.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3940 -3.7134 -2.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5235 -4.6508 -2.1107 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2798 -4.3148 -0.8052 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3732 -5.3720 -0.4190 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5113 -5.3267 -1.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8977 -6.8311 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9745 -5.0055 0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1814 -5.0892 1.1812 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0170 -4.6302 2.0500 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0990 -3.5074 1.5980 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2836 -3.8493 0.3257 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2118 -4.9073 0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5860 -2.5350 -0.2254 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6615 -1.8076 0.7820 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8961 -0.5803 0.2327 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8658 -0.4728 -1.3031 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1459 0.2859 -1.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7017 2.3277 3.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4564 0.8489 2.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 2.3027 2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6828 3.4644 1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5763 2.0174 2.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4755 2.4596 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 4.4769 -2.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6107 3.6286 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1032 5.3393 -0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1668 3.8356 -4.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5263 3.2740 -4.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7498 2.6639 -3.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9230 4.5328 -1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0578 5.5751 -3.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2284 6.1699 -1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1873 6.4137 -2.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5805 1.7979 -2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6494 2.3346 -3.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4164 2.2129 -2.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2791 -0.1164 -1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4666 -0.5245 -3.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0562 0.4364 -4.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3727 -1.3497 -3.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0632 -2.3655 -3.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5583 -3.6989 -1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5241 -2.8897 -0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4758 -2.2281 -1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9051 -3.8825 -3.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2192 -4.6323 -2.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1015 -5.6600 -2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8630 -3.4069 -1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9373 -4.3200 -1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3336 -6.0009 -1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1620 -5.6309 -2.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4992 -7.1836 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1427 -6.9977 0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7335 -7.4937 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4646 -5.5203 2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5997 -4.2916 2.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4287 -3.2560 2.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7105 -2.6150 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6420 -5.8274 1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5866 -5.1820 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5411 -4.5439 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4086 -1.8292 -0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2497 -1.4691 1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9272 -2.5049 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1266 -0.6253 0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3343 0.3258 0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1223 0.5198 -2.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2517 1.2400 -1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0723 -0.2616 -1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 33 20 1 0 0 0 0 24 23 1 0 0 0 0 31 30 1 0 0 0 0 13 6 1 0 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 4 14 1 0 0 0 0 31 23 1 0 0 0 0 27 28 2 0 0 0 0 24 25 1 6 0 0 0 33 34 1 0 0 0 0 24 26 1 0 0 0 0 20 18 1 0 0 0 0 6 7 1 0 0 0 0 36 35 1 0 0 0 0 7 9 1 0 0 0 0 35 34 1 0 0 0 0 9 10 1 0 0 0 0 36 18 1 0 0 0 0 9 11 1 0 0 0 0 29 27 1 0 0 0 0 9 12 1 6 0 0 0 29 30 1 0 0 0 0 14 56 1 6 0 0 0 27 24 1 0 0 0 0 36 37 1 6 0 0 0 31 33 1 0 0 0 0 33 82 1 6 0 0 0 23 22 1 0 0 0 0 23 68 1 6 0 0 0 18 17 1 0 0 0 0 31 32 1 1 0 0 0 17 16 1 0 0 0 0 18 19 1 1 0 0 0 16 15 1 0 0 0 0 15 57 1 1 0 0 0 15 36 1 0 0 0 0 4 3 1 0 0 0 0 22 21 1 0 0 0 0 6 44 1 6 0 0 0 15 14 1 0 0 0 0 7 8 1 0 0 0 0 14 13 1 0 0 0 0 3 2 1 0 0 0 0 21 20 2 0 0 0 0 2 1 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 21 65 1 0 0 0 0 35 85 1 0 0 0 0 35 86 1 0 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 4 43 1 1 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 7 45 1 1 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 53 1 0 0 0 0 37 87 1 0 0 0 0 37 88 1 0 0 0 0 37 89 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 32 81 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 8 46 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 M END > NP0034315 > NP-MRD > [H]O[C@@]([H])([C@]1([H])O[C@]([H])(OC([H])([H])C([H])([H])[H])[C@@]([H])(C1([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])C(O[H])(C([H])([H])[H])C([H])([H])[H] > InChI=1S/C32H52O5/c1-9-36-27-19(18-23(37-27)26(34)29(4,5)35)20-12-16-32(8)22-10-11-24-28(2,3)25(33)14-15-30(24,6)21(22)13-17-31(20,32)7/h10,19-21,23-24,26-27,34-35H,9,11-18H2,1-8H3/t19-,20-,21-,23+,24-,26-,27-,30+,31-,32+/m0/s1 > IMIFPTNQMZAQRL-GFYVDCOPSA-N > C32H52O5 > 516.763 > 516.381474774 > 5 > 89 > 61.239441374036076 > 0 > 2 > 0 > 0 > (1R,2R,7R,11S,14S,15S)-14-[(2S,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-one > 5.81 > 5.422854102999999 > -5.58 > 0 > 5 > 0 > 15.099414649022684 > 13.050987477337436 > -3.1256174986189826 > 75.99000000000001 > 146.62459999999996 > 5 > 0 > 1.37e-03 g/l > (1R,2R,7R,11S,14S,15S)-14-[(2S,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-one > 0 > NP0034315 > toonaciliatin K $$$$