Mrv1652306202100323D 129136 0 0 0 0 999 V2000 -6.3231 2.0724 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2013 1.3933 1.0707 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9549 1.6727 1.7377 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1241 2.9773 2.5325 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2859 2.9760 3.8037 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9168 2.8846 3.4181 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9721 3.4907 4.3273 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5665 2.5238 5.4525 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6203 2.2790 6.3800 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0315 1.2129 4.8802 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3240 1.4368 3.5394 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6673 0.4195 3.4017 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0532 0.1481 2.0491 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8337 1.3050 1.4205 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4786 0.9359 0.0819 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3441 -0.3599 0.1207 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5757 -0.0749 1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8300 -0.7090 -1.3431 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9950 -1.7195 -1.3974 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5385 -1.8591 -2.8168 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4908 -2.3178 -3.8719 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3392 -3.8464 -3.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0157 -1.9074 -5.2965 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5957 -2.7167 -6.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4380 -3.3881 -7.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6614 -3.9375 -8.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1206 -4.6101 -9.3037 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3646 -3.5639 -8.2588 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2186 -2.8170 -7.0460 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6686 -0.3991 -5.3746 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4905 0.0481 -6.7257 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4855 1.3969 -6.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2848 1.7168 -8.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6225 2.2319 -6.0245 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4179 -0.1934 -4.5104 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1669 -1.5072 -3.7243 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1007 -2.1408 -4.4401 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6836 -1.2065 -2.2677 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9212 -2.3716 -1.6045 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4029 -2.0034 -0.2223 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5080 -1.5207 0.7281 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8930 -1.1364 2.0874 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2708 2.7320 3.5452 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7025 3.7916 3.4851 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0045 5.0533 3.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6230 1.8993 4.6804 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1985 0.7415 4.0463 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0026 -0.4354 4.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5752 0.4888 2.6647 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0010 -0.7703 2.1285 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9908 -1.4006 1.3337 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5217 -0.5506 0.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4650 -1.1613 -0.4692 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9315 -0.1315 -1.4726 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2743 0.9295 -0.7714 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9920 -2.4155 -1.1783 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9499 -3.0871 -1.8912 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5886 -3.3768 -0.1458 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1880 -4.4869 -0.8329 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6194 -2.6680 0.7293 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0672 -3.5758 1.7478 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2754 3.1559 -0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5404 1.7458 -0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2947 1.8209 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1618 1.7890 0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8393 3.8205 1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1807 3.1204 2.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4646 3.9132 4.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4072 4.4175 4.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7704 2.9962 6.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3834 1.9243 5.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3455 0.7672 5.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8231 0.4650 4.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0411 1.3563 2.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1456 -0.0460 1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 2.1536 1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5862 1.6759 2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0918 1.7810 -0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6732 0.8407 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3054 0.3408 1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2498 0.6453 0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1417 -0.9886 1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2193 0.2289 -1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8324 -1.3768 -0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6984 -2.6950 -0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3849 -2.5586 -2.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9737 -0.8908 -3.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0674 -4.1543 -2.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2855 -4.3464 -3.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5828 -4.2545 -4.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1148 -1.9742 -5.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5039 -3.5051 -7.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5493 -3.3884 -6.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7759 -1.8473 -7.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5064 0.1630 -4.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1034 1.2958 -8.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3239 1.3199 -8.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2804 2.8022 -8.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5523 0.0779 -5.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6011 0.6541 -3.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8844 -2.9861 -4.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9437 -0.4004 -2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -2.6506 -2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5463 -3.2635 -1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6348 -1.2352 -0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8992 -2.8761 0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1747 -2.3761 0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2703 -1.9593 2.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6860 -1.0295 2.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9716 3.9263 2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6527 5.9258 3.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3465 4.9440 5.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8966 5.2462 3.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2796 0.9058 3.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5009 -1.3382 4.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4046 -0.1961 5.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9388 -0.6549 5.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4851 0.4808 2.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1660 -1.6698 2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6506 -1.4202 0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2033 -0.5774 -2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7516 0.3103 -2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9914 1.5728 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7638 -2.1443 -1.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3378 -3.9489 -2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7927 -3.8104 0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7025 -4.9615 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5030 -2.4110 0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6320 -3.0348 2.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 14 13 1 0 0 0 0 52 51 1 0 0 0 0 56 57 1 0 0 0 0 58 59 1 0 0 0 0 14 15 1 0 0 0 0 13 42 1 0 0 0 0 42 41 1 0 0 0 0 16 15 1 0 0 0 0 16 41 1 0 0 0 0 5 4 1 0 0 0 0 4 3 1 0 0 0 0 3 49 1 0 0 0 0 49 47 1 0 0 0 0 16 18 1 0 0 0 0 41 40 1 0 0 0 0 40 39 1 0 0 0 0 39 38 1 0 0 0 0 18 38 1 0 0 0 0 47 46 1 0 0 0 0 46 5 1 0 0 0 0 18 19 1 0 0 0 0 38 36 1 0 0 0 0 21 20 1 0 0 0 0 20 19 1 0 0 0 0 21 36 1 0 0 0 0 49 50 1 0 0 0 0 60 61 1 0 0 0 0 36 35 1 0 0 0 0 35 30 1 0 0 0 0 30 23 1 0 0 0 0 23 21 1 0 0 0 0 54 55 1 0 0 0 0 23 24 1 0 0 0 0 51 60 1 0 0 0 0 21 22 1 6 0 0 0 60 58 1 0 0 0 0 36 37 1 6 0 0 0 58 56 1 0 0 0 0 30 31 1 0 0 0 0 13 12 1 0 0 0 0 24 29 1 0 0 0 0 56 53 1 0 0 0 0 53 52 1 0 0 0 0 11 10 1 0 0 0 0 10 8 1 0 0 0 0 29 28 1 0 0 0 0 28 26 1 0 0 0 0 26 25 1 0 0 0 0 25 24 2 0 0 0 0 8 7 1 0 0 0 0 26 27 2 0 0 0 0 7 44 1 0 0 0 0 31 32 1 0 0 0 0 44 43 1 0 0 0 0 32 33 1 0 0 0 0 43 11 1 0 0 0 0 32 34 2 0 0 0 0 16 17 1 1 0 0 0 41107 1 1 0 0 0 7 6 1 0 0 0 0 2 1 1 0 0 0 0 53 54 1 0 0 0 0 51 50 1 0 0 0 0 5 6 1 0 0 0 0 3 2 1 0 0 0 0 47 48 1 0 0 0 0 11 12 1 0 0 0 0 8 9 1 0 0 0 0 44 45 1 0 0 0 0 51119 1 1 0 0 0 56124 1 6 0 0 0 57125 1 0 0 0 0 58126 1 1 0 0 0 59127 1 0 0 0 0 60128 1 6 0 0 0 61129 1 0 0 0 0 54121 1 0 0 0 0 54122 1 0 0 0 0 53120 1 1 0 0 0 55123 1 0 0 0 0 5 68 1 1 0 0 0 49118 1 1 0 0 0 3 65 1 6 0 0 0 4 66 1 0 0 0 0 4 67 1 0 0 0 0 48115 1 0 0 0 0 48116 1 0 0 0 0 48117 1 0 0 0 0 47114 1 6 0 0 0 9 71 1 0 0 0 0 11 74 1 6 0 0 0 7 69 1 1 0 0 0 8 70 1 1 0 0 0 10 72 1 0 0 0 0 10 73 1 0 0 0 0 45111 1 0 0 0 0 45112 1 0 0 0 0 45113 1 0 0 0 0 44110 1 6 0 0 0 14 76 1 0 0 0 0 14 77 1 0 0 0 0 13 75 1 6 0 0 0 42108 1 0 0 0 0 42109 1 0 0 0 0 15 78 1 0 0 0 0 15 79 1 0 0 0 0 40105 1 0 0 0 0 40106 1 0 0 0 0 39103 1 0 0 0 0 39104 1 0 0 0 0 18 83 1 6 0 0 0 38102 1 6 0 0 0 20 86 1 0 0 0 0 20 87 1 0 0 0 0 19 84 1 0 0 0 0 19 85 1 0 0 0 0 35 99 1 0 0 0 0 35100 1 0 0 0 0 30 95 1 1 0 0 0 23 91 1 1 0 0 0 22 88 1 0 0 0 0 22 89 1 0 0 0 0 22 90 1 0 0 0 0 37101 1 0 0 0 0 29 93 1 0 0 0 0 29 94 1 0 0 0 0 25 92 1 0 0 0 0 33 96 1 0 0 0 0 33 97 1 0 0 0 0 33 98 1 0 0 0 0 17 80 1 0 0 0 0 17 81 1 0 0 0 0 17 82 1 0 0 0 0 1 62 1 0 0 0 0 1 63 1 0 0 0 0 1 64 1 0 0 0 0 M END > NP0031453 > NP-MRD > [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@@]3([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]6([H])[C@]5([H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]([H])(C7=C([H])C(=O)OC7([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]65O[H])C4([H])[H])O[C@]3([H])C([H])([H])[H])C([H])([H])[C@]2([H])OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] > InChI=1S/C44H68O17/c1-20-39(60-34-16-29(53-6)40(21(2)56-34)61-41-38(51)37(50)36(49)31(18-45)59-41)28(47)15-33(55-20)58-25-9-11-42(4)24(14-25)7-8-27-26(42)10-12-43(5)35(23-13-32(48)54-19-23)30(57-22(3)46)17-44(27,43)52/h13,20-21,24-31,33-41,45,47,49-52H,7-12,14-19H2,1-6H3/t20-,21-,24-,25+,26+,27+,28+,29+,30+,31-,33+,34+,35+,36-,37+,38-,39-,40-,41+,42+,43-,44+/m1/s1 > SGGQTRPBTCNENJ-XYYXDYLESA-N > C44H68O17 > 869.011 > 868.44565073 > 15 > 129 > 91.52747854470199 > 0 > 6 > 0 > 0 > (1S,2S,5S,7R,10S,11S,13S,14R,15R)-11-hydroxy-5-{[(2R,4S,5S,6R)-4-hydroxy-5-{[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl acetate > 0.99 > 1.352636820333335 > -3.79 > 1 > 8 > -1 > 12.196677705101324 > 6.819475535744042 > -2.981083565219918 > 238.58999999999995 > 210.22330000000002 > 11 > 0 > 1.41e-01 g/l > (1S,2S,5S,7R,10S,11S,13S,14R,15R)-11-hydroxy-5-{[(2R,4S,5S,6R)-4-hydroxy-5-{[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl acetate > 0 > NP0031453 > cryptostigmin I $$$$