Mrv1652307042106583D 92 93 0 0 0 0 999 V2000 9.0784 -2.5540 -1.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3153 -1.6459 -0.7196 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9798 -1.3717 -1.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6575 -1.8351 -2.3519 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9501 -0.5271 -0.5703 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7006 -1.2508 0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4969 0.8071 -0.2292 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5627 0.7389 0.6271 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 1.7700 0.2053 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1800 3.0697 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7185 1.3928 1.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3969 1.3518 1.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0223 0.9063 3.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3573 1.7923 0.7424 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3529 0.8833 0.1585 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1217 -0.1643 -0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3479 0.2370 1.0300 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8751 -0.5875 1.9928 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6064 -0.6241 0.1798 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5627 -1.2357 1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3728 0.2046 -0.8262 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3108 -0.5658 -1.6921 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5307 -1.9805 -1.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8012 -2.3360 -1.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9532 -3.5146 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9826 -1.6512 -1.5514 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7392 -0.7922 -0.6016 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6834 -1.6799 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0217 -0.0059 0.2387 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3659 1.2988 0.1235 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7545 1.7552 1.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2134 2.1259 -0.3785 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9976 1.7204 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1456 1.7670 1.6380 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8814 1.3526 -0.2420 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5233 1.4364 -0.8181 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7870 1.7564 -0.0296 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.9759 1.9023 -0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6197 0.0908 -1.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2554 -0.2981 -2.3736 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1728 -2.3449 -1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8987 -3.6309 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7880 -2.3848 -2.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9159 -0.7156 -0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1869 -2.2313 0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0364 -0.4558 -1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4194 -0.8696 1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6513 -1.1435 1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9063 -2.3494 0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9178 1.2169 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0904 1.5663 0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7272 1.9997 -0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5997 2.9754 1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0210 3.1748 -0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4468 3.8767 0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3591 1.1143 2.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7789 1.3866 3.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1575 -0.1574 3.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0521 1.3241 3.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8757 2.2877 -0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8431 2.7138 1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8277 1.5262 -0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8549 0.4003 -1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4513 -0.6588 -1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5770 -0.9076 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2935 0.9805 1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0119 -1.5226 1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 -1.4307 -0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5769 -2.3235 1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5675 -0.8435 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1805 -1.1273 2.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5746 0.5858 -1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2478 -0.0006 -1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9358 -0.6401 -2.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7032 -2.6795 -1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0100 -4.0349 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2713 -3.0912 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6741 -4.2445 -0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8138 -1.0953 -2.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6985 -2.4748 -1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3803 -1.6292 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6904 -2.7174 -0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7336 -1.3230 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2038 0.9830 1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0967 2.1663 -1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4946 3.1957 -0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3640 2.1778 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9285 0.9966 0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6244 2.7487 0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9765 2.8912 -1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8914 1.8973 -0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0585 1.1030 -1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 1 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 1 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 30 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 2 0 0 0 0 35 21 1 0 0 0 0 39 27 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 5 46 1 6 0 0 0 6 47 1 0 0 0 0 6 48 1 0 0 0 0 6 49 1 0 0 0 0 7 50 1 6 0 0 0 8 51 1 0 0 0 0 9 52 1 6 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 10 55 1 0 0 0 0 11 56 1 0 0 0 0 13 57 1 0 0 0 0 13 58 1 0 0 0 0 13 59 1 0 0 0 0 14 60 1 0 0 0 0 14 61 1 0 0 0 0 15 62 1 6 0 0 0 16 63 1 0 0 0 0 16 64 1 0 0 0 0 16 65 1 0 0 0 0 17 66 1 1 0 0 0 18 67 1 0 0 0 0 19 68 1 6 0 0 0 20 69 1 0 0 0 0 20 70 1 0 0 0 0 20 71 1 0 0 0 0 21 72 1 6 0 0 0 22 73 1 0 0 0 0 22 74 1 0 0 0 0 23 75 1 0 0 0 0 25 76 1 0 0 0 0 25 77 1 0 0 0 0 25 78 1 0 0 0 0 26 79 1 0 0 0 0 26 80 1 0 0 0 0 28 81 1 0 0 0 0 28 82 1 0 0 0 0 28 83 1 0 0 0 0 31 84 1 0 0 0 0 32 85 1 0 0 0 0 32 86 1 0 0 0 0 36 87 1 6 0 0 0 37 88 1 0 0 0 0 37 89 1 0 0 0 0 38 90 1 0 0 0 0 38 91 1 0 0 0 0 38 92 1 0 0 0 0 M END > NP0013775 > NP-MRD > [H]O[C@]([H])([C@@]([H])(C(\[H])=C(\C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)C([H])([H])[C@]2(O[H])O[C@](C(=O)[C@@]2([H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])\C(=C([H])/C1([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[H] > InChI=1S/C32H52O8/c1-10-24-30(37)31(9)16-18(3)12-13-26(39-27(34)17-32(24,38)40-31)23(8)29(36)21(6)15-19(4)14-20(5)28(35)22(7)25(33)11-2/h12,14,20-24,26,28-29,35-36,38H,10-11,13,15-17H2,1-9H3/b18-12-,19-14-/t20-,21-,22-,23+,24-,26-,28-,29+,31-,32+/m1/s1 > HGDVFZDJXDLEKR-AJPQYHSNSA-N > C32H52O8 > 564.76 > 564.366218634 > 7 > 92 > 63.64926188744557 > 0 > 3 > 0 > 0 > (1S,5R,7Z,10R,12R)-5-[(2R,3S,4R,6Z,8R,9R,10S)-3,9-dihydroxy-4,6,8,10-tetramethyl-11-oxotridec-6-en-2-yl]-12-ethyl-1-hydroxy-8,10-dimethyl-4,13-dioxabicyclo[8.2.1]tridec-7-ene-3,11-dione > 3.59 > 5.559062532333331 > -4.83 > 0 > 2 > 0 > 14.187220846980967 > 11.367913449266286 > -2.965199548874226 > 130.36 > 155.32310000000004 > 11 > 0 > 8.35e-03 g/l > (1S,5R,7Z,10R,12R)-5-[(2R,3S,4R,6Z,8R,9R,10S)-3,9-dihydroxy-4,6,8,10-tetramethyl-11-oxotridec-6-en-2-yl]-12-ethyl-1-hydroxy-8,10-dimethyl-4,13-dioxabicyclo[8.2.1]tridec-7-ene-3,11-dione > 0 > NP0013775 > Actinoallolide A $$$$