441298 -OEChem-04262405282D 91 92 0 1 0 0 0 0 0999 V2000 6.4837 3.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6966 2.2804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5318 -0.7230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3835 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2405 -0.1922 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4615 0.6734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4115 0.3670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7204 1.6394 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6871 1.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9837 2.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7710 -1.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9096 -0.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7332 -0.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1520 1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2027 -0.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9792 2.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5104 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3010 -1.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9098 -0.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4763 0.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7057 0.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9451 2.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8315 -2.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6510 -1.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7290 -1.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 0.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2039 3.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1834 0.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3614 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5924 -0.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1493 0.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4968 4.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1698 4.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8919 -4.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3608 -3.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8564 1.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4081 -0.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3359 -0.2484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6821 1.9482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0728 1.4120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2825 -0.6934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3103 -1.4900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4489 -1.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3245 -1.3961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3704 -0.5205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9968 -0.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7818 -0.5120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9251 3.2229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3615 2.6593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7895 -2.3049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7617 -1.5084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3084 -0.5246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2143 -0.3126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9842 -0.1063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8134 1.2783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3835 2.4257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3158 2.2479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2119 -2.8278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0521 -1.8050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4905 -2.5644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2499 -2.1260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3734 -2.0810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2368 -1.9288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0846 -1.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0229 1.5553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3985 1.4435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 1.3670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6015 0.4936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9818 -0.5514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4847 -1.2697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2030 -0.7667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9352 4.9756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0584 4.9756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0584 4.0988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3303 3.4900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7687 4.2493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0094 4.6877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3445 -4.2461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6009 -5.0846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4394 -4.8282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3824 -4.2389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9804 -3.5977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3392 -2.9997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2948 0.9663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2948 1.8431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4180 1.8431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8093 -0.4288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5686 -0.8672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0070 -0.1079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 15 1 0 0 0 0 2 59 1 0 0 0 0 3 13 2 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 1 0 0 0 7 9 1 0 0 0 0 7 14 1 1 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 6 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 11 19 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 18 1 0 0 0 0 14 22 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 18 2 0 0 0 0 16 20 1 0 0 0 0 17 23 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 21 1 0 0 0 0 19 24 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 54 1 0 0 0 0 21 29 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 27 2 0 0 0 0 22 57 1 0 0 0 0 23 28 2 0 0 0 0 23 58 1 0 0 0 0 24 30 2 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 28 34 1 0 0 0 0 28 35 1 0 0 0 0 29 33 2 0 0 0 0 29 67 1 0 0 0 0 30 36 1 0 0 0 0 30 37 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 38 1 0 0 0 0 33 39 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 35 79 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 37 85 1 0 0 0 0 38 86 1 0 0 0 0 38 87 1 0 0 0 0 38 88 1 0 0 0 0 39 89 1 0 0 0 0 39 90 1 0 0 0 0 39 91 1 0 0 0 0 M END > 441298 > 1 > 1140 > 4 > 1 > 11 > AAADcfB8OAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAQAAAAAAAAGgAACAAADwSAgAACAAAAAgCIAqBSAAAAAAAgIAAACAEAAEgAABYIAQAAQAAEoAAIAQOIzPCPgAAAAAAAAACAAAQAACAAAAAAAAAAAA== > (1R,5R,7S,8R)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione > (1R,5R,7S,8R)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methyl-1-oxopropyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione > (1R,5R,7S,8R)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione > (1R,5R,7S,8R)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione > (1R,5R,7S,8R)-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)-4-oxidanyl-bicyclo[3.3.1]non-3-ene-2,9-dione > (1R,5R,7S,8R)-4-hydroxy-1-isobutyryl-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-quinone > InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,37H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1 > KGSZHKRKHXOAMG-HQKKAZOISA-N > 9.6 > 536.38656014 > C35H52O4 > 536.8 > CC(C)C(=O)C12C(=O)C(=C(C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C > CC(C)C(=O)[C@]12C(=O)C(=C([C@](C1=O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C > 71.4 > 536.38656014 > 0 > 39 > 4 > 0 > 0 > 0 > 0 > 1 > 6 > 1 5 255 > 5 12 5 6 16 5 7 14 5 8 17 6 $$$$