Mrv1652306202121563D 136143 0 0 0 0 999 V2000 -0.7947 -4.2871 -11.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5119 -4.5262 -10.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9485 -4.6811 -10.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4536 -4.6042 -9.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9414 -4.4832 -9.6524 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4604 -3.0697 -9.8509 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8183 -2.5967 -8.4472 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9149 -1.6909 -8.5363 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6357 -1.9258 -7.6994 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1165 -0.6684 -8.4584 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9976 0.4710 -7.4329 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8816 -0.2369 -6.0704 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4175 -0.7896 -5.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9290 -1.3703 -6.2828 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9118 -2.3422 -5.1086 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2135 -1.6107 -3.7886 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2913 -0.3886 -3.5310 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4365 0.2814 -2.0930 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8615 0.8325 -1.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1645 -0.7993 -1.0036 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9693 -0.2458 0.4070 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8740 0.8184 0.4790 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7828 1.3710 1.8031 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2034 0.4841 2.7703 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2175 -0.2644 3.4432 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2133 0.5401 4.0903 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6432 1.8164 4.7190 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7958 2.9266 3.8164 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1661 1.5834 5.0612 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3425 2.7506 5.7360 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3024 2.4449 6.7513 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6787 1.7746 7.8453 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6102 1.4659 8.8854 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2509 2.7289 9.4603 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2387 2.3904 10.4338 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8962 3.5427 8.3375 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3705 4.7897 8.8695 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8922 3.7889 7.2152 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5517 4.4691 6.1341 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6423 1.3235 3.7717 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8683 0.6627 4.1630 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9199 0.8023 3.2109 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8281 -0.1599 2.1551 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9354 -1.5203 2.6122 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7526 -2.4210 1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2832 -1.7737 3.3010 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3429 -3.0934 3.8464 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4950 -0.7516 4.4228 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8297 -0.9109 4.9344 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 0.6749 3.9097 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3692 0.9893 3.0068 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0895 1.9854 -0.5398 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2076 2.8442 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2256 2.9273 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 1.3700 -1.9729 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3818 2.4028 -3.1181 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2368 1.7301 -4.4897 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2716 0.6086 -4.7657 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6480 1.3074 -4.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2284 -3.9364 -7.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0473 -4.0801 -6.9485 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5905 -4.9658 -8.4701 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4126 -5.1201 -12.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8608 -4.1873 -12.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3027 -3.3671 -12.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3734 -5.5323 -10.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4993 -3.7778 -10.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1141 -4.8510 -9.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1274 -4.7989 -8.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2577 -5.1282 -10.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7642 -2.4186 -10.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3707 -3.1069 -10.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4335 -1.7974 -7.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8184 -2.6492 -7.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1389 -0.8874 -8.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7732 -0.3539 -9.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9023 1.0784 -7.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1482 1.1261 -7.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 -1.4717 -6.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2069 -1.3449 -5.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3144 0.0214 -6.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9333 -0.9343 -6.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9466 -2.8558 -5.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6615 -3.1245 -5.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1094 -2.3443 -2.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2651 -1.3073 -3.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2850 -0.8237 -3.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6194 0.2804 -2.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9594 1.8872 -2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1743 0.7538 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2643 -1.3696 -1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9888 -1.5217 -0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9061 0.1458 0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7100 -1.0862 1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 0.3426 0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4299 -0.2473 2.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0040 0.7655 3.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6477 -0.0925 4.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2135 2.0887 5.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6057 2.6113 2.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 0.7155 5.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0944 1.8197 6.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 0.9308 9.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3694 0.7702 8.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4896 3.3377 9.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6952 3.2316 10.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7861 3.0279 7.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5999 5.3305 8.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0979 4.4598 7.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8639 4.5602 5.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9082 2.2912 3.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8816 1.7908 2.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 -1.7373 3.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5311 -2.2309 0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7936 -2.2118 0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7786 -3.4799 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1020 -1.6930 2.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1141 -3.0941 4.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8140 -0.9663 5.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3918 -0.3069 4.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3642 1.3755 4.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0784 0.7465 2.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0965 3.7637 -1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0584 2.2849 -0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4744 3.1533 0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9360 3.5024 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1379 2.3934 0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4736 3.6585 -0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3629 0.8226 -2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3020 2.9900 -3.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5641 3.1259 -3.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2918 2.4957 -5.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2183 1.3315 -4.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4805 0.6053 -5.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6577 1.9395 -5.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8981 1.9928 -4.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 21 20 1 0 0 0 0 22 52 1 0 0 0 0 52 55 1 0 0 0 0 18 20 1 0 0 0 0 18 55 1 0 0 0 0 48 50 1 0 0 0 0 50 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 18 17 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 17 58 1 0 0 0 0 44 46 1 0 0 0 0 42 41 1 0 0 0 0 17 16 1 0 0 0 0 58 12 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 12 1 0 0 0 0 48 49 1 0 0 0 0 31 38 1 0 0 0 0 38 36 1 0 0 0 0 12 11 1 0 0 0 0 11 10 1 0 0 0 0 10 9 1 0 0 0 0 9 14 1 0 0 0 0 36 34 1 0 0 0 0 9 7 1 0 0 0 0 7 6 1 0 0 0 0 34 33 1 0 0 0 0 33 32 1 0 0 0 0 32 31 1 0 0 0 0 6 5 1 0 0 0 0 5 62 1 0 0 0 0 62 60 1 0 0 0 0 60 7 1 0 0 0 0 24 40 1 0 0 0 0 5 4 1 0 0 0 0 40 29 1 0 0 0 0 4 2 2 3 0 0 0 29 27 1 0 0 0 0 2 1 1 0 0 0 0 27 26 1 0 0 0 0 2 3 1 0 0 0 0 26 25 1 0 0 0 0 60 61 2 0 0 0 0 25 24 1 0 0 0 0 52 53 1 6 0 0 0 22 23 1 0 0 0 0 27 28 1 0 0 0 0 52 54 1 0 0 0 0 18 19 1 1 0 0 0 29 30 1 0 0 0 0 58 59 1 6 0 0 0 40 41 1 0 0 0 0 14 82 1 6 0 0 0 21 22 1 0 0 0 0 7 8 1 6 0 0 0 34 35 1 0 0 0 0 55129 1 6 0 0 0 36 37 1 0 0 0 0 17 87 1 1 0 0 0 38 39 1 0 0 0 0 12 13 1 1 0 0 0 46 48 1 0 0 0 0 9 74 1 1 0 0 0 31 30 1 0 0 0 0 46 47 1 0 0 0 0 50 51 1 0 0 0 0 44 45 1 0 0 0 0 24 23 1 0 0 0 0 31102 1 6 0 0 0 34105 1 1 0 0 0 35106 1 0 0 0 0 36107 1 6 0 0 0 37108 1 0 0 0 0 38109 1 1 0 0 0 39110 1 0 0 0 0 33103 1 0 0 0 0 33104 1 0 0 0 0 51122 1 0 0 0 0 47118 1 0 0 0 0 46117 1 6 0 0 0 42112 1 6 0 0 0 45114 1 0 0 0 0 45115 1 0 0 0 0 45116 1 0 0 0 0 44113 1 1 0 0 0 50121 1 1 0 0 0 48119 1 1 0 0 0 49120 1 0 0 0 0 28100 1 0 0 0 0 24 96 1 6 0 0 0 27 99 1 1 0 0 0 29101 1 1 0 0 0 40111 1 6 0 0 0 26 97 1 0 0 0 0 26 98 1 0 0 0 0 21 93 1 0 0 0 0 21 94 1 0 0 0 0 22 95 1 6 0 0 0 20 91 1 0 0 0 0 20 92 1 0 0 0 0 56130 1 0 0 0 0 56131 1 0 0 0 0 57132 1 0 0 0 0 57133 1 0 0 0 0 15 83 1 0 0 0 0 15 84 1 0 0 0 0 16 85 1 0 0 0 0 16 86 1 0 0 0 0 11 77 1 0 0 0 0 11 78 1 0 0 0 0 10 75 1 0 0 0 0 10 76 1 0 0 0 0 6 71 1 0 0 0 0 6 72 1 0 0 0 0 5 70 1 6 0 0 0 4 69 1 0 0 0 0 1 63 1 0 0 0 0 1 64 1 0 0 0 0 1 65 1 0 0 0 0 3 66 1 0 0 0 0 3 67 1 0 0 0 0 3 68 1 0 0 0 0 53123 1 0 0 0 0 53124 1 0 0 0 0 53125 1 0 0 0 0 54126 1 0 0 0 0 54127 1 0 0 0 0 54128 1 0 0 0 0 19 88 1 0 0 0 0 19 89 1 0 0 0 0 19 90 1 0 0 0 0 59134 1 0 0 0 0 59135 1 0 0 0 0 59136 1 0 0 0 0 8 73 1 0 0 0 0 13 79 1 0 0 0 0 13 80 1 0 0 0 0 13 81 1 0 0 0 0 M END > NP0036893 > NP-MRD > [H]O[C@]1([H])C([H])([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[H])C([H])([H])O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@]4([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]54C([H])([H])[H])[C@]4(O[H])C(=O)O[C@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])C4([H])[H])C3(C([H])([H])[H])C([H])([H])[H])[C@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H] > InChI=1S/C46H74O16/c1-21(2)17-23-18-46(55,41(54)59-23)25-11-15-44(7)24(25)9-10-29-43(6)14-13-30(42(4,5)28(43)12-16-45(29,44)8)60-40-37(62-39-35(53)33(51)31(49)22(3)58-39)36(27(48)20-57-40)61-38-34(52)32(50)26(47)19-56-38/h17,22-40,47-53,55H,9-16,18-20H2,1-8H3/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31-,32-,33+,34+,35+,36-,37+,38-,39-,40-,43-,44+,45+,46-/m0/s1 > QQZPCWCERZJGPZ-OZYLMCBOSA-N > C46H74O16 > 883.082 > 882.497686303 > 15 > 136 > 95.6223688654782 > 0 > 8 > 0 > 0 > (3S,5S)-3-hydroxy-3-[(1R,2R,5S,7R,10R,11R,14S,15R)-5-{[(2S,3R,4S,5S)-5-hydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-5-(2-methylprop-1-en-1-yl)oxolan-2-one > 2.02 > 2.622195356333333 > -3.94 > 1 > 8 > 0 > 12.14477391596457 > 11.68634861139271 > -3.526580662123574 > 243.51999999999995 > 218.8805000000001 > 8 > 0 > 1.01e-01 g/l > (3S,5S)-3-hydroxy-3-[(1R,2R,5S,7R,10R,11R,14S,15R)-5-{[(2S,3R,4S,5S)-5-hydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-5-(2-methylprop-1-en-1-yl)oxolan-2-one > 0 > NP0036893 > (3beta,20S,23S)-3,20,23-trihydroxydammar-24-en-21-oic acid-21,23-lactone + $$$$