70678367 -OEChem-05201308232D 122126 0 1 0 0 0 0 0999 V2000 7.5402 0.0000 0.0000 Na 0 4 0 0 0 0 0 0 0 0 0 0 7.5402 2.5495 0.0000 Na 0 4 0 0 0 0 0 0 0 0 0 0 6.6036 9.3935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3987 12.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7434 10.8968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2866 15.5054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7767 16.3540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8678 8.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1396 9.4068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1473 11.4068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1357 8.4068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7511 12.8968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0191 12.9035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8600 6.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1242 5.4069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3960 6.4135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 7.9168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4075 9.4135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1307 10.9458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3547 10.9390 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2647 11.4458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9967 11.4458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3466 9.8974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1468 9.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4112 9.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2487 9.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9967 12.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8907 12.9805 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7967 12.4666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8907 10.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4278 11.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7967 11.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4716 9.8901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2647 12.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7735 10.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4800 10.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3624 11.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3389 10.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1307 12.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8656 14.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7405 13.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7967 14.6221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9146 8.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9146 8.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7405 14.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6666 11.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2868 15.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2867 15.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7396 9.8968 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8716 9.4002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0075 9.9035 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8793 11.4001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0114 10.9035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9998 7.9035 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8832 12.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9960 6.9035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1280 6.4069 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2678 7.9102 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2639 6.9102 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4037 8.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0008 11.8708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3499 9.0474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3648 9.3239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7559 10.0198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8514 8.9006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6497 8.9037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6202 13.4168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4861 10.4414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2843 10.4321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8360 11.9697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0379 11.9851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0058 10.8413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4076 11.5311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4704 9.2701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2986 9.7812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1720 9.7048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2484 10.5783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2754 11.5604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8683 10.8737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9824 11.9341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3672 12.5589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7424 11.9437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7563 10.2940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5510 9.9236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9214 10.7183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1307 13.5658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6431 14.6439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2573 13.9450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9496 12.4182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3514 13.1079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3788 8.1715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2266 7.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4503 8.7956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3764 8.7876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6066 7.9416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4527 8.1718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3514 13.9808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9496 14.6705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3607 11.4340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2059 11.6675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9725 12.5126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8201 15.7985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9706 16.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7534 15.1661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7372 9.2768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3335 9.0922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5904 16.0459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4718 10.2156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4174 11.7081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0138 11.5235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5356 7.5914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 9.7189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6092 11.0989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9936 6.2835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5899 6.0989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2702 8.5302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7535 13.5168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7282 7.2222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8577 5.7802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5860 5.0989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3936 5.7935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.2289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33 3 1 1 0 0 0 49 3 1 6 0 0 0 4 34 2 0 0 0 0 5 49 1 0 0 0 0 5 52 1 0 0 0 0 6 48 1 0 0 0 0 6107 1 0 0 0 0 7 48 2 0 0 0 0 50 8 1 6 0 0 0 54 8 1 1 0 0 0 51 9 1 1 0 0 0 9112 1 0 0 0 0 53 10 1 6 0 0 0 10113 1 0 0 0 0 11 54 1 0 0 0 0 11 58 1 0 0 0 0 12 55 1 0 0 0 0 12117 1 0 0 0 0 13 55 2 0 0 0 0 56 14 1 6 0 0 0 14119 1 0 0 0 0 57 15 1 1 0 0 0 15120 1 0 0 0 0 59 16 1 6 0 0 0 16121 1 0 0 0 0 17 60 1 0 0 0 0 17122 1 0 0 0 0 18 60 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 24 1 0 0 0 0 19 35 1 1 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 31 1 0 0 0 0 20 37 1 1 0 0 0 21 34 1 0 0 0 0 21 61 1 6 0 0 0 22 27 1 0 0 0 0 22 30 1 0 0 0 0 22 38 1 6 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 62 1 6 0 0 0 24 26 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 33 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 27 39 2 0 0 0 0 28 29 1 0 0 0 0 28 40 1 0 0 0 0 28 67 1 1 0 0 0 29 32 1 0 0 0 0 29 41 1 0 0 0 0 29 46 1 1 0 0 0 30 32 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 36 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 36 1 0 0 0 0 33 74 1 0 0 0 0 34 39 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 37 80 1 0 0 0 0 37 81 1 0 0 0 0 37 82 1 0 0 0 0 38 83 1 0 0 0 0 38 84 1 0 0 0 0 38 85 1 0 0 0 0 39 86 1 0 0 0 0 40 42 1 0 0 0 0 40 87 1 0 0 0 0 40 88 1 0 0 0 0 41 45 1 0 0 0 0 41 89 1 0 0 0 0 41 90 1 0 0 0 0 42 45 1 0 0 0 0 42 47 1 6 0 0 0 42 48 1 0 0 0 0 43 94 1 0 0 0 0 43 95 1 0 0 0 0 43 96 1 0 0 0 0 44 91 1 0 0 0 0 44 92 1 0 0 0 0 44 93 1 0 0 0 0 45 97 1 0 0 0 0 45 98 1 0 0 0 0 46 99 1 0 0 0 0 46100 1 0 0 0 0 46101 1 0 0 0 0 47102 1 0 0 0 0 47103 1 0 0 0 0 47104 1 0 0 0 0 49 50 1 0 0 0 0 49105 1 0 0 0 0 50 51 1 0 0 0 0 50106 1 0 0 0 0 51 53 1 0 0 0 0 51108 1 0 0 0 0 52 53 1 0 0 0 0 52 55 1 1 0 0 0 52109 1 0 0 0 0 53110 1 0 0 0 0 54 56 1 0 0 0 0 54111 1 0 0 0 0 56 57 1 0 0 0 0 56114 1 0 0 0 0 57 59 1 0 0 0 0 57115 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 1 0 0 0 58116 1 0 0 0 0 59118 1 0 0 0 0 M RAD 2 1 2 2 2 M END > 70678367 > 1 > 1730 > 16 > 8 > 7 > AAADcfB8PjAAAAAAAAAAAAAAAAAAAAAAAAA0aMGCAAAAAADAAAAAGgAACAAADxSwgAMCCAAABgCIAqDSCAIAAAAgAAAACAFAAEgREBYAAQQiQAAFoAAPAQPK7PzPgAAAAAAAAADAAAYAADAAAAAAAAAAAA== > (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;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;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;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;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;sodium > InChI=1S/C42H62O16.2Na/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 > MFHFGULLQHUFSK-VLQRKCJKSA-N > 868.383324 > C42H62Na2O16 > 868.911619 > 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].[Na] > 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.[Na].[Na] > 267 > 868.383324 > 0 > 60 > 19 > 0 > 0 > 0 > 0 > 3 > 6 > 1 5 255 > 53 10 6 56 14 6 57 15 5 59 16 6 19 35 5 20 37 5 21 61 6 22 38 6 23 62 6 28 67 5 29 46 5 33 3 5 49 3 6 42 47 6 52 55 5 58 60 5 50 8 6 54 8 5 51 9 5 $$$$