59897259 -OEChem-05191319562D 120126 0 1 0 0 0 0 0999 V2000 8.6036 -1.3330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3987 2.2193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7434 0.1703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2866 4.7789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7767 5.6276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8678 -2.3263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1396 -1.3196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1473 0.6803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1357 -2.3196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7511 2.1703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0191 2.1770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8600 -4.3263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1242 -5.3196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3960 -4.3130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -2.8096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4075 -1.3130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1307 0.2193 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3547 0.2125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2647 0.7193 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 13.9967 0.7193 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3467 -0.8291 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 13.1468 -0.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4112 -1.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2487 -1.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9967 1.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8907 2.2540 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 15.7967 1.7401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8907 0.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4278 0.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7967 0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4716 -0.8363 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.2647 1.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7735 -0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4800 0.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3624 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3389 -0.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1307 2.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8656 3.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7405 2.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7967 3.8956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9146 -2.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9146 -2.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7405 3.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6666 1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2868 4.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2867 4.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7396 -0.8297 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8716 -1.3263 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0075 -0.8230 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8793 0.6737 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0114 0.1770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9998 -2.8230 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8832 1.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9960 -3.8230 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1280 -4.3196 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2678 -2.8163 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2639 -3.8163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4037 -2.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0008 1.1443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3499 -1.6791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3648 -1.4026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7559 -0.7067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8514 -1.8259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6497 -1.8228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6202 2.6903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4861 -0.2851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2843 -0.2944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8361 1.2432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0379 1.2586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0058 0.1148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4076 0.8046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4700 -1.6863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2985 -0.9452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1720 -1.0217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2484 -0.1482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2754 0.8339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8683 0.1472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9824 1.2077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3672 1.8324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7424 1.2172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7563 -0.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5510 -0.8029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9214 -0.0082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1307 2.8393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6431 3.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2573 3.2185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9496 1.6917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3514 2.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3764 -1.9389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6066 -2.7849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3788 -2.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2266 -2.7787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4527 -2.5547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4503 -1.9309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3514 3.2543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9496 3.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3607 0.7075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2059 0.9410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9725 1.7861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8201 5.0720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9706 5.2891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7534 4.4396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7372 -1.4497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6061 -1.7542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5904 5.3194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4718 -0.5109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6171 1.0958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0138 0.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0022 -2.2030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 -1.0076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6092 0.3724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7337 -3.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6638 -4.6317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2710 -1.9663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7535 2.7903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2615 -4.4363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8577 -4.9463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5860 -5.6276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3936 -4.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 47 1 1 1 0 0 0 2 32 2 0 0 0 0 3 47 1 0 0 0 0 3 50 1 0 0 0 0 4 46 1 0 0 0 0 4105 1 0 0 0 0 5 46 2 0 0 0 0 6 48 1 0 0 0 0 52 6 1 1 0 0 0 49 7 1 1 0 0 0 7110 1 0 0 0 0 51 8 1 1 0 0 0 8111 1 0 0 0 0 9 52 1 0 0 0 0 9 56 1 0 0 0 0 10 53 1 0 0 0 0 10115 1 0 0 0 0 11 53 2 0 0 0 0 12 54 1 0 0 0 0 12117 1 0 0 0 0 55 13 1 1 0 0 0 13118 1 0 0 0 0 57 14 1 1 0 0 0 14119 1 0 0 0 0 15 58 1 0 0 0 0 15120 1 0 0 0 0 16 58 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 17 33 1 1 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 29 1 0 0 0 0 18 35 1 1 0 0 0 19 32 1 0 0 0 0 19 59 1 0 0 0 0 20 25 1 0 0 0 0 20 28 1 0 0 0 0 20 36 1 6 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 60 1 0 0 0 0 22 24 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 31 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 26 1 0 0 0 0 25 37 2 0 0 0 0 26 27 1 0 0 0 0 26 38 1 0 0 0 0 26 65 1 0 0 0 0 27 30 1 0 0 0 0 27 39 1 0 0 0 0 27 44 1 1 0 0 0 28 30 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 34 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 34 1 0 0 0 0 31 72 1 0 0 0 0 32 37 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 37 84 1 0 0 0 0 38 40 1 0 0 0 0 38 85 1 0 0 0 0 38 86 1 0 0 0 0 39 43 1 0 0 0 0 39 87 1 0 0 0 0 39 88 1 0 0 0 0 40 43 1 0 0 0 0 40 45 1 6 0 0 0 40 46 1 0 0 0 0 41 89 1 0 0 0 0 41 90 1 0 0 0 0 41 93 1 0 0 0 0 42 91 1 0 0 0 0 42 92 1 0 0 0 0 42 94 1 0 0 0 0 43 95 1 0 0 0 0 43 96 1 0 0 0 0 44 97 1 0 0 0 0 44 98 1 0 0 0 0 44 99 1 0 0 0 0 45100 1 0 0 0 0 45101 1 0 0 0 0 45102 1 0 0 0 0 47 48 1 0 0 0 0 47103 1 0 0 0 0 48 49 1 0 0 0 0 48104 1 0 0 0 0 49 51 1 0 0 0 0 49106 1 0 0 0 0 50 51 1 0 0 0 0 50 53 1 0 0 0 0 50107 1 0 0 0 0 51108 1 0 0 0 0 52 54 1 0 0 0 0 52109 1 0 0 0 0 54 55 1 0 0 0 0 54112 1 0 0 0 0 55 57 1 0 0 0 0 55113 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 56114 1 0 0 0 0 57116 1 0 0 0 0 M END > 59897259 > 1 > 1730 > 16 > 8 > 7 > AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0aMGCAAAAAADAAAAAGgAACAAADxSwgAMCCAAABgCIAqDSCAIAAAAgAAAACAFAAEgREBYAAQQiQAAFoAAPAQPK7PzPgAAAAAAAAADAAAYAADAAAAAAAAAAAA== > (3R,4S,6R)-6-[(2R,4S,5R)-2-[[(6aR,6bS,8aS,11S,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 > (3R,4S,6R)-6-[[(2R,4S,5R)-2-[[(6aR,6bS,8aS,11S,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 > (3R,4S,6R)-6-[(2R,4S,5R)-2-[[(6aR,6bS,8aS,11S,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 > (3R,4S,6R)-6-[(2R,4S,5R)-2-[[(6aR,6bS,8aS,11S,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 > (3R,4S,6R)-6-[(2R,4S,5R)-2-[[(6aR,6bS,8aS,11S,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/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)/t19?,21?,22?,23-,24+,25+,26-,27?,28?,29?,30?,31?,34-,35+,38+,39-,40-,41+,42+/m0/s1 > LPLVUJXQOOQHMX-MDUWIPGKSA-N > 3.7 > 822.403786 > C42H62O16 > 822.93208 > 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 > C[C@]12CC[C@](CC1C3=CC(=O)C4[C@]5(CCC(C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6C([C@H]([C@H](C(O6)C(=O)O)O)O)O[C@H]7C([C@H]([C@H](C(O7)C(=O)O)O)O)O)C)(C)C(=O)O > 267 > 822.403786 > 0 > 58 > 11 > 8 > 0 > 0 > 0 > 1 > 5 > 1 5 255 > 47 1 5 55 13 5 57 14 5 17 33 5 18 35 5 19 59 3 20 36 6 21 60 3 26 65 3 27 44 5 31 72 3 40 45 6 48 104 3 50 107 3 54 112 3 56 114 3 52 6 5 49 7 5 51 8 5 $$$$