51340241 -OEChem-06181318522D 124129 0 1 0 0 0 0 0999 V2000 6.6036 4.2946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3987 7.8469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7434 5.7979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2866 10.4065 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 13.7767 11.2551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8678 3.3012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1396 4.3079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1473 6.3079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1357 3.3079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7511 7.7979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0191 7.8045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8600 1.3012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1242 0.3079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3960 1.3146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 2.8179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4075 4.3146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6757 13.8316 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.1307 5.8469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3547 5.8400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2647 6.3469 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9967 6.3469 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3466 4.7984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1468 4.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4112 4.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2487 4.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9967 7.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8907 7.8815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7967 7.3677 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8907 5.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4278 6.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7967 6.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4716 4.7912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2647 7.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7735 5.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4800 5.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3624 6.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3389 5.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1307 7.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8656 8.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7405 7.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7967 9.5232 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9146 3.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9146 3.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7405 8.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6666 6.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2868 10.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2867 10.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7396 4.7979 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8716 4.3012 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0075 4.8046 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8793 6.3012 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0114 5.8046 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9998 2.8046 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8832 7.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9960 1.8046 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1280 1.3079 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2678 2.8112 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2639 1.8113 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4037 3.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0008 6.7719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3499 3.9484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3648 4.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7559 4.9209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8514 3.8016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6497 3.8047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6202 8.3178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4861 5.3424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2843 5.3332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8360 6.8708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0379 6.8862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0058 5.7424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4076 6.4322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4704 4.1712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2985 4.6823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1720 4.6059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2484 5.4794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2754 6.4614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8683 5.7748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9824 6.8352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3672 7.4600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7424 6.8448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7563 5.1951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5510 4.8246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9214 5.6193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1307 8.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6431 9.5449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2573 8.8460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9496 7.3192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3514 8.0090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3788 3.0726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2266 2.8489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4503 3.6967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3764 3.6887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6066 2.8426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4527 3.0728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3514 8.8818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9496 9.5716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3607 6.3351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2059 6.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9725 7.4137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8201 10.6995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9706 10.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7534 10.0672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7372 4.1779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4074 3.9892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4718 5.1166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4174 6.6091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0138 6.4245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0022 3.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6092 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5341 2.1125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6638 0.9959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2702 3.4312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7535 8.4178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2615 1.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8577 0.6812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5860 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3936 0.6946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2126 14.1416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1388 13.5216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3657 14.3685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9857 13.2947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32 1 1 1 0 0 0 1 48 1 0 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 5 47 2 0 0 0 0 6 49 1 0 0 0 0 6 53 1 0 0 0 0 7 50 1 0 0 0 0 7110 1 0 0 0 0 8 52 1 0 0 0 0 8111 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 10115 1 0 0 0 0 11 54 2 0 0 0 0 12 55 1 0 0 0 0 12117 1 0 0 0 0 13 56 1 0 0 0 0 13118 1 0 0 0 0 14 58 1 0 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 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 50106 1 0 0 0 0 51 52 1 0 0 0 0 51 54 1 0 0 0 0 51107 1 0 0 0 0 52108 1 0 0 0 0 53 55 1 0 0 0 0 53109 1 0 0 0 0 55 56 1 0 0 0 0 55112 1 0 0 0 0 56 58 1 0 0 0 0 56113 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 57114 1 0 0 0 0 58116 1 0 0 0 0 M CHG 2 4 -1 17 1 M END > 51340241 > 1 > 1730 > 16 > 8 > 6 > AAADcfB+PgAAAAAAAAAAAAAAAAAAAAAAAAA0aMGCAAAAAADAAAAAGgAQCAAADxSwgAMCCAAABgCIAqDSCAIAAAAgAAAACAFAAEgREBYAAQQiQAAFoAAPAQPK7PzPgAAAAAAAAADAAAYAADAAAAAAAAAAAA== > ammonium;(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[6-carboxy-3-(6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl)oxy-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate > ammonium;(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[[6-carboxy-3-[(6-carboxy-3,4,5-trihydroxy-2-oxanyl)oxy]-4,5-dihydroxy-2-oxanyl]oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate > azanium;(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[6-carboxy-3-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-4,5-dihydroxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate > azanium;(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[6-carboxy-3-[6-carboxy-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxidanylidene-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate > ammonium;(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[6-carboxy-3-(6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl)oxy-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-13-keto-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-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-MSBUEBKTSA-N > 839.430335 > C42H65NO16 > 839.9626 > 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)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)(C)C(=O)[O-].[NH4+] > 271 > 839.430335 > 0 > 59 > 9 > 10 > 0 > 0 > 0 > 2 > 5 > 1 5 255 > 32 1 5 48 1 3 55 12 3 56 13 3 58 14 3 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 3 57 59 3 49 6 3 53 6 3 50 7 3 52 8 3 $$$$