6438355 -OEChem-04262406272D 95 97 0 1 0 0 0 0 0999 V2000 5.5097 0.5990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2130 -0.6947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8864 -2.7243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5112 -0.3924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1410 -3.1423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7195 -2.9193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 -2.6044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8269 -3.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2976 -3.1330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6106 -0.5426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3098 -2.2484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4029 1.3588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3864 -1.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6276 2.5836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 -1.3495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2463 -0.3836 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3864 -1.8583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6452 -0.8924 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7664 -2.2152 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9374 -1.6560 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5051 0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9004 -2.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2970 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4710 0.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9526 -1.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7298 1.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8864 -2.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6958 2.0659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9546 3.0318 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0228 2.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3864 -3.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9205 3.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2475 3.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3864 -3.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8864 -4.4564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1793 4.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3688 1.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8864 -4.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3864 -5.3224 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3864 -5.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4722 4.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1453 4.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0759 0.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3864 -5.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8864 -6.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7310 5.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4041 5.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8864 -6.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6970 6.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9879 -2.3333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1371 -1.2698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6089 -1.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4511 1.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8875 0.6364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5251 0.2235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0887 0.7871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0482 -0.7024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7550 -3.2286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6654 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2947 2.2264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5358 -4.4936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3557 2.8714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1832 3.1131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4239 2.3537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0764 -4.1273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9746 2.6730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5382 3.2366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6859 4.1774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8091 4.1774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8091 3.3006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6964 -3.0534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2664 -4.4564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4690 -4.2443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7787 -3.8458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6964 -5.8594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8495 -5.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0764 -5.8594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9233 -5.6324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8734 4.8032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5837 4.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6375 0.4721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5143 0.4721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5143 1.3489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9690 -5.1104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2787 -4.7118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3495 -5.8784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5764 -6.7254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4233 -6.4984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2926 6.3680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0030 5.6418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3495 -6.4984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1964 -6.7254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4233 -5.8784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8574 6.7873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 20 1 0 0 0 0 17 3 1 1 0 0 0 3 27 1 0 0 0 0 18 4 1 6 0 0 0 4 57 1 0 0 0 0 19 5 1 1 0 0 0 5 58 1 0 0 0 0 6 22 1 0 0 0 0 6 59 1 0 0 0 0 7 22 2 0 0 0 0 8 23 1 0 0 0 0 8 61 1 0 0 0 0 9 23 2 0 0 0 0 10 25 1 0 0 0 0 10 63 1 0 0 0 0 11 25 2 0 0 0 0 28 12 1 6 0 0 0 12 37 1 0 0 0 0 13 27 2 0 0 0 0 14 37 2 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 15 22 1 1 0 0 0 16 18 1 0 0 0 0 16 21 1 6 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 25 1 1 0 0 0 20 52 1 0 0 0 0 21 24 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 24 26 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 26 28 1 0 0 0 0 26 30 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 6 0 0 0 29 62 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 34 2 0 0 0 0 31 66 1 0 0 0 0 32 36 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 35 1 0 0 0 0 34 72 1 0 0 0 0 35 38 1 0 0 0 0 35 40 1 6 0 0 0 35 73 1 0 0 0 0 36 41 2 0 0 0 0 36 42 1 0 0 0 0 37 43 1 0 0 0 0 38 39 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 39 44 1 0 0 0 0 39 45 1 6 0 0 0 39 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 40 79 1 0 0 0 0 41 46 1 0 0 0 0 41 80 1 0 0 0 0 42 47 2 0 0 0 0 42 81 1 0 0 0 0 43 82 1 0 0 0 0 43 83 1 0 0 0 0 43 84 1 0 0 0 0 44 48 1 0 0 0 0 44 85 1 0 0 0 0 44 86 1 0 0 0 0 45 87 1 0 0 0 0 45 88 1 0 0 0 0 45 89 1 0 0 0 0 46 49 2 0 0 0 0 46 90 1 0 0 0 0 47 49 1 0 0 0 0 47 91 1 0 0 0 0 48 92 1 0 0 0 0 48 93 1 0 0 0 0 48 94 1 0 0 0 0 49 95 1 0 0 0 0 M END > 6438355 > 1 > 1290 > 14 > 5 > 19 > AAADcfB8PAAAAAAAAAAAAAAAAAAAASAAAAA0QAAABIAAAAABAAAAGgAACAAADVSgmAIyCIAABgCIAiDSCAICAAAgAAAIiAFAAMgZNDaAMRSicAAloAAPqYfL7vzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenyl-hexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid > (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyl-1-oxooct-2-enoxy]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid > (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid > (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid > (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenyl-hexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-bis(oxidanyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid > (1S,3S,4S,5R,6R,7R)-1-[3-[(1S,2R)-1-acetoxy-2-methyl-3-phenyl-propyl]but-3-enyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid > InChI=1S/C35H46O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-14,19-20,22,26-29,38,45H,4,7,15-18H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43,44)/b14-13+/t19-,20+,22+,26+,27+,28+,29+,33-,34+,35-/m0/s1 > DFKDOZMCHOGOBR-NCSQYGPNSA-N > 4.9 > 690.28875614 > C35H46O14 > 690.7 > CCC(C)CC(C)C=CC(=O)OC1C(C2(OC(C(C1(O2)C(=O)O)(C(=O)O)O)C(=O)O)CCC(=C)C(C(C)CC3=CC=CC=C3)OC(=O)C)O > CC[C@H](C)C[C@H](C)/C=C/C(=O)O[C@@H]1[C@H]([C@]2(O[C@@H]([C@]([C@@]1(O2)C(=O)O)(C(=O)O)O)C(=O)O)CCC(=C)[C@H]([C@H](C)CC3=CC=CC=C3)OC(=O)C)O > 223 > 690.28875614 > 0 > 49 > 10 > 0 > 1 > 0 > 0 > 1 > -1 > 1 5 255 > 28 12 6 15 22 5 16 21 6 20 25 5 29 33 6 17 3 5 35 40 6 36 41 8 36 42 8 39 45 6 18 4 6 41 46 8 42 47 8 46 49 8 47 49 8 19 5 5 $$$$