67933487 -OEChem-05042413052D 100105 0 1 0 0 0 0 0999 V2000 6.8671 -3.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1720 0.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -5.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.6941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7681 1.5061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8920 -0.0388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9040 1.0028 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7643 2.5061 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7920 -0.5631 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.6801 1.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8046 -1.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6921 -0.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8963 3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8762 4.0442 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7722 4.5754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6723 3.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9421 -0.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6763 4.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.1941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0361 1.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7522 1.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9295 -1.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0279 0.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7497 2.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9223 4.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0322 2.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7764 5.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9014 5.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8347 6.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8046 -1.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3113 -2.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6324 5.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3881 6.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9015 5.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.6941 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0010 -4.6941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -5.1941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -3.6941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -4.6941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -3.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6385 0.5749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3314 -0.8689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2921 0.9037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8824 1.5888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9079 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3017 0.0743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1502 3.6023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8791 2.4319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2836 3.1202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7398 0.0230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3300 -0.6621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2868 3.9496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8876 4.6409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4046 -2.5031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8623 1.0734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3624 1.7936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6422 2.2937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3199 -1.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7137 -2.2292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3400 1.0003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4922 0.7766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6444 1.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3607 2.2309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8550 2.9472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3095 4.6554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7246 3.9735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4941 2.8073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3869 5.5519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9877 6.2433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2302 6.6767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4319 6.6706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8094 -2.2603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4246 -1.6355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7998 -1.0203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7767 -2.8243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6254 -3.0447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8458 -2.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9486 4.5521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1657 5.4016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3162 5.6187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9202 6.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0699 7.0362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8560 6.1859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8920 6.2504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2816 5.6209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9111 5.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.3141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.3841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -4.8841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -6.5041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.8141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23 1 1 1 0 0 0 1 39 1 0 0 0 0 2 24 2 0 0 0 0 3 39 1 0 0 0 0 3 42 1 0 0 0 0 40 4 1 6 0 0 0 4 97 1 0 0 0 0 41 5 1 1 0 0 0 5 98 1 0 0 0 0 43 6 1 6 0 0 0 6 99 1 0 0 0 0 7 44 1 0 0 0 0 7100 1 0 0 0 0 8 44 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 25 1 1 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 10 27 1 1 0 0 0 11 24 1 0 0 0 0 11 45 1 6 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 12 28 1 6 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 23 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 30 2 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 18 51 1 6 0 0 0 19 22 1 0 0 0 0 19 31 1 0 0 0 0 19 36 1 1 0 0 0 20 22 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 26 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 26 1 0 0 0 0 23 58 1 0 0 0 0 24 30 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 32 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 31 33 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 33 1 0 0 0 0 32 37 1 0 0 0 0 32 38 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 35 82 1 0 0 0 0 36 83 1 0 0 0 0 36 84 1 0 0 0 0 36 85 1 0 0 0 0 37 86 1 0 0 0 0 37 87 1 0 0 0 0 37 88 1 0 0 0 0 38 89 1 0 0 0 0 38 90 1 0 0 0 0 38 91 1 0 0 0 0 39 40 1 0 0 0 0 39 92 1 0 0 0 0 40 41 1 0 0 0 0 40 93 1 0 0 0 0 41 43 1 0 0 0 0 41 94 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 1 0 0 0 42 95 1 0 0 0 0 43 96 1 0 0 0 0 M END > 67933487 > 1 > 1240 > 8 > 4 > 3 > AAADcfB8PAAAAAAAAAAAAAAAAAAAAAAAAAA0YMGCAAAAAADAAAAAGgAACAAADxSwgAMCCAAABgCIAqDSCAIAAAAgAAAACAFAAEgREBYAAQQiQAAFoAAPAQPK7PzPgAAAAAAAAADAAAYAADAAAAAAAAAAAA== > (2S,3S,4S,5R)-6-[[(3S,6aR,6bS,8aR,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid > (2S,3S,4S,5R)-6-[[(3S,6aR,6bS,8aR,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid > (2S,3S,4S,5R)-6-[[(3S,6aR,6bS,8aR,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid > (2S,3S,4S,5R)-6-[[(3S,6aR,6bS,8aR,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid > (2S,3S,4S,5R)-6-[[(3S,6aR,6bS,8aR,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxidanylidene-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid > (2S,3S,4S,5R)-6-[[(3S,6aR,6bS,8aR,12aS,14aR,14bS)-14-keto-4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid > InChI=1S/C36H56O8/c1-31(2)13-14-33(5)15-16-35(7)19(20(33)18-31)17-21(37)28-34(6)11-10-23(32(3,4)22(34)9-12-36(28,35)8)43-30-26(40)24(38)25(39)27(44-30)29(41)42/h17,20,22-28,30,38-40H,9-16,18H2,1-8H3,(H,41,42)/t20-,22?,23+,24+,25+,26-,27+,28-,30?,33-,34+,35-,36-/m1/s1 > QVYFYXXZDZYTIA-DROLCTLYSA-N > 6.7 > 616.39751874 > C36H56O8 > 616.8 > CC1(CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1)C)C)C > C[C@@]12CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)OC6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)C)[C@H]1CC(CC2)(C)C)C > 134 > 616.39751874 > 0 > 44 > 11 > 2 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 23 1 5 39 1 3 10 27 5 11 45 6 12 28 6 13 16 3 18 51 6 19 36 5 40 4 6 42 44 5 41 5 5 43 6 6 9 25 5 $$$$