60196360 -OEChem-05231309312D 120125 0 1 0 0 0 0 0999 V2000 7.7550 3.1703 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 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 5 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 1 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 1 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 2 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 1 0 0 0 0 0 0 0 0 0 6.8716 -1.3263 0.0000 C 0 0 1 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 1 0 0 0 0 0 0 0 0 0 6.0114 0.1770 0.0000 C 0 0 1 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 1 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 1 0 0 0 0 0 0 0 0 0 4.2639 -3.8163 0.0000 C 0 0 1 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 11.3490 -1.4491 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 9.4704 -1.4563 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 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 11.4503 -1.9309 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 10.4527 -2.5547 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 7.4074 -1.6384 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 7.4174 0.9816 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 6.5341 -3.5150 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 4.2702 -2.1963 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 32 2 1 1 0 0 0 48 2 1 6 0 0 0 3 33 2 0 0 0 0 4 48 1 0 0 0 0 4 51 1 0 0 0 0 5 47 1 0 0 0 0 5106 1 0 0 0 0 6 47 2 0 0 0 0 49 7 1 6 0 0 0 53 7 1 1 0 0 0 50 8 1 1 0 0 0 8111 1 0 0 0 0 52 9 1 6 0 0 0 9112 1 0 0 0 0 10 53 1 0 0 0 0 10 57 1 0 0 0 0 11 54 1 0 0 0 0 12 54 2 0 0 0 0 55 13 1 6 0 0 0 13117 1 0 0 0 0 56 14 1 1 0 0 0 14118 1 0 0 0 0 58 15 1 6 0 0 0 15119 1 0 0 0 0 16 59 1 0 0 0 0 16120 1 0 0 0 0 17 59 2 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 0 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 93 1 0 0 0 0 42 94 1 0 0 0 0 42 95 1 0 0 0 0 43 90 1 0 0 0 0 43 91 1 0 0 0 0 43 92 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 1 1 11 -1 M END > 60196360 > 1 > 1740 > 16 > 7 > 7 > AAADcfB8PiAAAAAAAAAAAAAAAAAAAAAAAAA0aMGCAAAAAADAAAAAGgAACAAADxSwgAMCCAAABgCIAqDSCAIAAAAgAAAACAFAAEgREBYAAQQiQAAFoAAPAQPK7PzPgAAAAAAAAADAAAYAADAAAAAAAAAAAA== > sodium;(2S,3S,4S,5R,6S)-6-[[(3S,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 > sodium;(2S,3S,4S,5R,6S)-6-[[(3S,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 > sodium;(2S,3S,4S,5R,6S)-6-[[(3S,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 > sodium;(2S,3S,4S,5R,6S)-6-[[(3S,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 > sodium;(2S,3S,4S,5R,6S)-6-[[(3S,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.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);/q;+1/p-1/t19-,21?,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;/m0./s1 > WRZYGPIFICWRCG-UIAZACTHSA-M > 844.38573 > C42H61NaO16 > 844.913909 > 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.[Na+] > C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C(C5CC[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.[Na+] > 270 > 844.38573 > 0 > 59 > 18 > 1 > 0 > 0 > 0 > 2 > 5 > 1 11 7 > 1 5 255 > 55 13 6 56 14 5 58 15 6 18 34 5 19 36 5 32 2 5 48 2 6 20 60 6 21 37 6 22 25 3 27 66 5 28 45 5 41 46 6 51 54 5 57 59 5 49 7 6 53 7 5 50 8 5 52 9 6 $$$$