44630310 -OEChem-04182409032D 124129 0 1 0 0 0 0 0999 V2000 7.4436 6.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7485 10.5002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7115 6.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4512 16.8819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9648 15.9928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4436 4.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7115 3.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9795 4.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5775 2.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1134 5.8100 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9795 7.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1756 3.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1756 1.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4436 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7115 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8455 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 8.7070 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.3446 11.0102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4685 9.4653 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4805 10.5069 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3408 12.0102 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3686 8.9410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2566 10.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3811 7.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2686 9.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4728 12.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4528 13.5483 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3488 14.0795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2488 12.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5186 8.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2528 13.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4436 7.3100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6126 11.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3288 11.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5060 7.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6044 9.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3262 11.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6087 12.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4988 14.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3529 15.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4779 15.1501 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3811 7.8638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8878 6.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4112 15.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2089 14.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4780 15.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9646 16.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5775 5.8100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5775 4.8100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7115 4.3100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8455 5.8100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8455 4.8100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4436 3.3100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9795 6.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3096 2.8100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3096 1.8100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5775 1.8100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4436 1.3100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7115 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2150 10.0791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1079 8.5217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8686 10.4079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4589 11.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4844 8.8841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8782 9.5785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7267 13.1064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4556 11.9361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8601 12.6243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3163 9.5271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9065 8.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8633 13.4537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4641 14.1451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9811 7.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4388 10.5775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9389 11.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2188 11.7978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8964 7.9693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2902 7.2749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9165 10.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0687 10.2807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2923 9.4329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2209 11.2294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9372 11.7351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4316 12.4514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0706 12.3115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8860 14.1596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3011 13.4776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9634 15.0561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5642 15.7474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3858 7.2438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0011 7.8686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3763 8.4838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3532 6.6798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2019 6.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4223 7.3081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 16.1809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0084 16.1747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5251 14.0562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7422 14.9057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8928 15.1228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4685 15.7546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8581 15.1251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4876 14.5147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5775 6.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1145 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1330 17.4140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2484 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8455 6.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3086 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9805 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1746 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9795 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8465 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3096 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0406 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9066 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1756 3.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7126 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9805 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2484 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 9.0170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 9.2439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 8.1701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32 1 1 1 0 0 0 48 1 1 6 0 0 0 2 33 2 0 0 0 0 3 48 1 0 0 0 0 3 51 1 0 0 0 0 4 47 1 0 0 0 0 4106 1 0 0 0 0 5 47 2 0 0 0 0 49 6 1 6 0 0 0 53 6 1 1 0 0 0 50 7 1 1 0 0 0 7111 1 0 0 0 0 52 8 1 6 0 0 0 8112 1 0 0 0 0 9 53 1 0 0 0 0 9 57 1 0 0 0 0 10 54 1 0 0 0 0 11 54 2 0 0 0 0 55 12 1 6 0 0 0 12117 1 0 0 0 0 56 13 1 1 0 0 0 13118 1 0 0 0 0 58 14 1 6 0 0 0 14119 1 0 0 0 0 15 59 1 0 0 0 0 15120 1 0 0 0 0 16 59 2 0 0 0 0 17121 1 0 0 0 0 17122 1 0 0 0 0 17123 1 0 0 0 0 17124 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 18 34 1 1 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 30 1 0 0 0 0 19 36 1 1 0 0 0 20 33 1 0 0 0 0 20 60 1 6 0 0 0 21 26 1 0 0 0 0 21 29 1 0 0 0 0 21 37 1 6 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 61 1 6 0 0 0 23 25 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 32 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 38 2 0 0 0 0 27 28 1 0 0 0 0 27 39 1 0 0 0 0 27 66 1 1 0 0 0 28 31 1 0 0 0 0 28 40 1 0 0 0 0 28 45 1 1 0 0 0 29 31 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 35 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 35 1 0 0 0 0 32 73 1 0 0 0 0 33 38 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 37 82 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 38 85 1 0 0 0 0 39 41 1 0 0 0 0 39 86 1 0 0 0 0 39 87 1 0 0 0 0 40 44 1 0 0 0 0 40 88 1 0 0 0 0 40 89 1 0 0 0 0 41 44 1 0 0 0 0 41 46 1 6 0 0 0 41 47 1 0 0 0 0 42 90 1 0 0 0 0 42 91 1 0 0 0 0 42 92 1 0 0 0 0 43 93 1 0 0 0 0 43 94 1 0 0 0 0 43 95 1 0 0 0 0 44 96 1 0 0 0 0 44 97 1 0 0 0 0 45 98 1 0 0 0 0 45 99 1 0 0 0 0 45100 1 0 0 0 0 46101 1 0 0 0 0 46102 1 0 0 0 0 46103 1 0 0 0 0 48 49 1 0 0 0 0 48104 1 0 0 0 0 49 50 1 0 0 0 0 49105 1 0 0 0 0 50 52 1 0 0 0 0 50107 1 0 0 0 0 51 52 1 0 0 0 0 51 54 1 1 0 0 0 51108 1 0 0 0 0 52109 1 0 0 0 0 53 55 1 0 0 0 0 53110 1 0 0 0 0 55 56 1 0 0 0 0 55113 1 0 0 0 0 56 58 1 0 0 0 0 56114 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 1 0 0 0 57115 1 0 0 0 0 58116 1 0 0 0 0 M CHG 2 10 -1 17 1 M END > 44630310 > 1 > 1730 > 16 > 8 > 6 > AAADcfB+PgAAAAAAAAAAAAAAAAAAAAAAAAA0aMGCAAAAAADAAAAAGgAQCAAADxSwgAMCCAAABgCIAqDSCAIAAAAgAAAACAFAAEgREBYAAQQiQAAFoAAPAQPK7PzPgAAAAAAAAADAAAYAADAAAAAAAAAAAA== > ammonium;(2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-carboxylate > ammonium;(2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-2-oxanyl]oxy]-3,4-dihydroxy-2-oxanecarboxylate > azanium;(2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate > azanium;(2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate > azanium;(2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxidanylidene-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxane-2-carboxylate > ammonium;(2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-14-keto-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-carboxylate > InChI=1S/C42H62O16.H3N/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);1H3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;/m0./s1 > ILRKKHJEINIICQ-OOFFSTKBSA-N > 839.43033499 > C42H65NO16 > 840.0 > CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)[O-])O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.[NH4+] > C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)[O-])O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O.[NH4+] > 271 > 839.43033499 > 0 > 59 > 19 > 0 > 0 > 0 > 0 > 2 > -1 > 1 5 255 > 32 1 5 48 1 6 55 12 6 56 13 5 58 14 6 18 34 5 19 36 5 20 60 6 21 37 6 22 61 6 27 66 5 28 45 5 41 46 6 51 54 5 57 59 5 49 6 6 53 6 5 50 7 5 52 8 6 $$$$