56843880 -OEChem-06181322132D 127130 0 1 0 0 0 0 0999 V2000 0.0000 8.2041 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 10.0897 0.0000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 9.1531 6.8440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9481 10.3963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2929 8.3473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8361 12.9559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3262 13.8046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4172 5.8507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6890 6.8574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6968 8.8574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6852 5.8574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3006 10.3473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 10.3540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4095 3.8507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6736 2.8574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9454 3.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0852 5.3674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 6.8640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3447 16.3811 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 13.6802 8.3963 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9041 8.3895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8141 8.8963 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5462 8.8963 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8961 7.3479 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.6962 7.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9607 6.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7982 6.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5462 9.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4401 10.4310 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.3462 9.9172 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4401 8.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9773 8.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3462 8.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0211 7.3407 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8141 9.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3230 7.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0294 8.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9119 9.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8883 7.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6802 10.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4151 11.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2900 10.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3462 12.0726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4640 5.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4640 5.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2900 11.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2161 9.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8362 12.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8362 12.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2890 7.3473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4211 6.8507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5570 7.3540 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4288 8.8507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5608 8.3540 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5493 5.3540 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4326 9.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5454 4.3540 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6775 3.8574 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8172 5.3607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8134 4.3607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9532 5.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5503 9.3213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8994 6.4979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9143 6.7744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3054 7.4703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4009 6.3511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1992 6.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1696 10.8673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0355 7.8919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8338 7.8827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3855 9.4202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5874 9.4356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5553 8.2918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9571 8.9816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0199 6.7207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8480 7.2318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7215 7.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7979 8.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8249 9.0109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4178 8.3242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5318 9.3847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9166 10.0094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2919 9.3942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3057 7.7446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1004 7.3741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4709 8.1688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6802 11.0163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1926 12.0944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8068 11.3955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4991 9.8687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9009 10.5585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9283 5.6220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7761 5.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9998 6.2462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9259 6.2382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1561 5.3921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0022 5.6223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9009 11.4313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4991 12.1211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9102 8.8845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7554 9.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5219 9.9632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3695 13.2490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5200 13.4661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3029 12.6166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2866 6.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9568 6.5386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1399 13.4964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0212 7.6661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9669 9.1586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5632 8.9740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0850 5.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1533 7.1694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1586 8.5494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5430 3.7340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1394 3.5495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8196 5.9807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3030 10.9673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2777 4.6728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4071 3.2307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 2.5495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9430 3.2441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5495 5.6794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8816 16.6911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8077 16.0711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0347 16.9180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6547 15.8441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34 3 1 1 0 0 0 50 3 1 6 0 0 0 4 35 2 0 0 0 0 5 50 1 0 0 0 0 5 53 1 0 0 0 0 6 49 1 0 0 0 0 6108 1 0 0 0 0 7 49 2 0 0 0 0 51 8 1 6 0 0 0 55 8 1 1 0 0 0 52 9 1 1 0 0 0 9113 1 0 0 0 0 54 10 1 6 0 0 0 10114 1 0 0 0 0 11 55 1 0 0 0 0 11 59 1 0 0 0 0 12 56 1 0 0 0 0 12118 1 0 0 0 0 13 56 2 0 0 0 0 57 14 1 6 0 0 0 14120 1 0 0 0 0 58 15 1 1 0 0 0 15121 1 0 0 0 0 60 16 1 6 0 0 0 16122 1 0 0 0 0 17 61 1 0 0 0 0 17123 1 0 0 0 0 18 61 2 0 0 0 0 19124 1 0 0 0 0 19125 1 0 0 0 0 19126 1 0 0 0 0 19127 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 25 1 0 0 0 0 20 36 1 1 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 32 1 0 0 0 0 21 38 1 1 0 0 0 22 35 1 0 0 0 0 22 62 1 6 0 0 0 23 28 1 0 0 0 0 23 31 1 0 0 0 0 23 39 1 6 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 63 1 6 0 0 0 25 27 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 34 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 29 1 0 0 0 0 28 40 2 0 0 0 0 29 30 1 0 0 0 0 29 41 1 0 0 0 0 29 68 1 1 0 0 0 30 33 1 0 0 0 0 30 42 1 0 0 0 0 30 47 1 1 0 0 0 31 33 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 37 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 37 1 0 0 0 0 34 75 1 0 0 0 0 35 40 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 38 81 1 0 0 0 0 38 82 1 0 0 0 0 38 83 1 0 0 0 0 39 84 1 0 0 0 0 39 85 1 0 0 0 0 39 86 1 0 0 0 0 40 87 1 0 0 0 0 41 43 1 0 0 0 0 41 88 1 0 0 0 0 41 89 1 0 0 0 0 42 46 1 0 0 0 0 42 90 1 0 0 0 0 42 91 1 0 0 0 0 43 46 1 0 0 0 0 43 48 1 6 0 0 0 43 49 1 0 0 0 0 44 95 1 0 0 0 0 44 96 1 0 0 0 0 44 97 1 0 0 0 0 45 92 1 0 0 0 0 45 93 1 0 0 0 0 45 94 1 0 0 0 0 46 98 1 0 0 0 0 46 99 1 0 0 0 0 47100 1 0 0 0 0 47101 1 0 0 0 0 47102 1 0 0 0 0 48103 1 0 0 0 0 48104 1 0 0 0 0 48105 1 0 0 0 0 50 51 1 0 0 0 0 50106 1 0 0 0 0 51 52 1 0 0 0 0 51107 1 0 0 0 0 52 54 1 0 0 0 0 52109 1 0 0 0 0 53 54 1 0 0 0 0 53 56 1 1 0 0 0 53110 1 0 0 0 0 54111 1 0 0 0 0 55 57 1 0 0 0 0 55112 1 0 0 0 0 57 58 1 0 0 0 0 57115 1 0 0 0 0 58 60 1 0 0 0 0 58116 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 1 0 0 0 59117 1 0 0 0 0 60119 1 0 0 0 0 M CHG 3 1 1 2 1 19 1 M END > 56843880 > 1 > 1730 > 16 > 9 > 7 > AAADcfB+PiAAQAAAAAAAAAAAAAAAAAAAAAA0aMGCAAAAAADAAAAAGgAQCAAADxSwgAMCCAAABgCIAqDSCAIAAAAgAAAACAFAAEgREBYAAQQiQAAFoAAPAQPK7PzPgAAAAAAAAADAAAYAADAAAAAAAAAAAA== > ammonium;potassium;sodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(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]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid > ammonium;potassium;sodium;(2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,5S,6S)-2-[[(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]-6-carboxy-4,5-dihydroxy-3-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid > azanium;potassium;sodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(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]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid > azanium;potassium;sodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(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]-6-carboxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid > ammonium;potassium;sodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(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]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid > InChI=1S/C42H62O16.K.H3N.Na/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;/q;+1;;+1/p+1/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;;;/m0.../s1 > RTOCNTAVOSEEND-DWJAGBRCSA-O > 902.391636 > C42H66KNNaO16+3 > 903.058609 > 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+].[Na+].[K+] > 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+].[Na+].[K+] > 268 > 902.391636 > 3 > 61 > 19 > 0 > 0 > 0 > 0 > 4 > 5 > 1 5 255 > 54 10 6 57 14 6 58 15 5 60 16 6 20 36 5 21 38 5 22 62 6 23 39 6 24 63 6 29 68 5 34 3 5 50 3 6 30 47 5 43 48 6 53 56 5 59 61 5 51 8 6 55 8 5 52 9 5 $$$$