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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8854 0.7573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7914 0.2435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8854 -1.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4225 -0.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7914 -0.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2594 0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7682 -2.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4663 -2.3330 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4746 -1.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3571 -0.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3335 -1.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1254 0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8603 1.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7352 0.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7914 2.3990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9092 -3.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9092 -3.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7352 1.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6613 -0.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2814 3.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2814 3.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7342 -2.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8663 -2.8230 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0022 -2.3196 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1343 -2.8163 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2702 -2.3130 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4022 -2.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9955 -0.3523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3437 -2.9458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3595 -2.8992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7506 -2.2033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8461 -3.3226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6444 -3.3195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6148 1.1936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4808 -1.7818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2790 -1.7910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8307 -0.2534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0326 -0.2380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0005 -1.3818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4023 -0.6920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2932 -2.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1667 -2.5183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2431 -1.6448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9311 -2.0199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2701 -0.6627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8630 -1.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9771 -0.2890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3619 0.3358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7371 -0.2794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7509 -1.9291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5456 -2.2996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9161 -1.5049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1254 1.3427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6378 2.4207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2520 1.7218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9443 0.1950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3461 0.8848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3711 -3.4355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6013 -4.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4474 -4.0514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3735 -4.0517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2213 -4.2753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4450 -3.4275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3461 1.7576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9443 2.4474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3554 -0.7891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2006 -0.5557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9671 0.2895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8148 3.5753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9653 3.7925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7481 2.9430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5851 3.8228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4020 -3.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4665 -2.0076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3243 -4.1309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6700 -3.1284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4703 -1.0076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7344 -2.0009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5923 -4.1242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7383 -1.0009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 1 1 1 0 0 0 1 42 1 0 0 0 0 2 26 2 0 0 0 0 3 41 1 0 0 0 0 3 92 1 0 0 0 0 4 41 2 0 0 0 0 5 42 2 0 0 0 0 43 6 1 6 0 0 0 6 95 1 0 0 0 0 44 7 1 6 0 0 0 7 97 1 0 0 0 0 45 8 1 6 0 0 0 8 99 1 0 0 0 0 46 9 1 1 0 0 0 9100 1 0 0 0 0 10 47 1 0 0 0 0 10101 1 0 0 0 0 11 47 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 27 1 1 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 13 30 1 1 0 0 0 14 26 1 0 0 0 0 14 48 1 6 0 0 0 15 20 1 0 0 0 0 15 23 1 0 0 0 0 15 31 1 6 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 49 1 0 0 0 0 17 19 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 28 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 32 2 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 21 54 1 6 0 0 0 22 25 1 0 0 0 0 22 34 1 0 0 0 0 22 39 1 1 0 0 0 23 25 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 29 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 32 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 33 35 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 38 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 35 38 1 0 0 0 0 35 40 1 6 0 0 0 35 41 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 37 81 1 0 0 0 0 37 82 1 0 0 0 0 37 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 39 87 1 0 0 0 0 39 88 1 0 0 0 0 40 89 1 0 0 0 0 40 90 1 0 0 0 0 40 91 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 93 1 0 0 0 0 44 45 1 0 0 0 0 44 94 1 0 0 0 0 45 46 1 0 0 0 0 45 96 1 0 0 0 0 46 47 1 0 0 0 0 46 98 1 0 0 0 0 M END > 68965761 > 1 > 1370 > 11 > 6 > 8 > AAADcfB8PAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGCAAAAAADAAAAAGgAACAAADxSggAICCAAABgCIAqDSCAIAAAAgAAAACAFAAEgBEBYAAQACQAAFoAALAQPK7PzPgAAAAAAAAADAAAYAADAAAAAAAAAAAA== > (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-[(2R,3S,4S,5S)-5-carboxy-2,3,4,5-tetrahydroxy-pentanoyl]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-carboxylic acid > (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-[(2R,3S,4S,5S)-5-carboxy-2,3,4,5-tetrahydroxy-1-oxopentoxy]-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-carboxylic acid > (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-[(2R,3S,4S,5S)-5-carboxy-2,3,4,5-tetrahydroxypentanoyl]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-carboxylic acid > (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-[(2R,3S,4S,5S)-5-carboxy-2,3,4,5-tetrahydroxypentanoyl]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-carboxylic acid > (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxidanylidene-10-[(2R,3S,4S,5S)-2,3,4,5,6-pentakis(oxidanyl)-6-oxidanylidene-hexanoyl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid > (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-[(2R,3S,4S,5S)-5-carboxy-2,3,4,5-tetrahydroxy-pentanoyl]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-carboxylic acid > InChI=1S/C36H54O11/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)47-29(44)26(41)24(39)23(38)25(40)28(42)43)20(37)16-18-19-17-33(4,30(45)46)13-12-32(19,3)14-15-35(18,36)6/h16,19,21-27,38-41H,8-15,17H2,1-7H3,(H,42,43)(H,45,46)/t19-,21?,22+,23+,24+,25+,26-,27-,32-,33+,34+,35-,36-/m1/s1 > WCQRMROPDMTVQA-QARBWENQSA-N > 4.1 > 662.36661253 > C36H54O11 > 662.8 > CC1(C2CCC3(C(C2(CCC1OC(=O)C(C(C(C(C(=O)O)O)O)O)O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C > 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)OC(=O)[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O)C)(C)C(=O)O > 199 > 662.36661253 > 0 > 47 > 12 > 1 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 28 1 5 12 27 5 13 30 5 14 48 6 15 31 6 16 19 3 21 54 6 22 39 5 35 40 6 43 6 6 44 7 6 45 8 6 46 9 5 $$$$