11421831 CDK 1116211528 43 44 0 0 0 0 0 0 0 0999 V2000 6.6898 -2.2633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6724 1.9547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7057 0.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5381 -1.9144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1064 0.9148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6918 3.6610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7591 3.2108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6067 -0.4301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5743 -1.6793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4169 -0.6612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0892 1.7018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8882 3.2686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0822 -1.0669 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5249 -1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3187 -1.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3691 -0.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7543 -1.5885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3793 -1.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5299 -2.3824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8960 0.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0443 0.0749 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0082 -1.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1051 -2.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 -0.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9187 1.1673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7301 -2.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9311 0.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7521 -1.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8806 -3.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7359 1.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0765 -0.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5017 2.4163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3166 1.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0463 2.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1239 2.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8649 2.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1838 2.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5058 3.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7120 3.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8635 2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9260 -1.7505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1460 -2.1703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 25 1 0 0 0 0 2 38 1 0 0 0 0 3 20 2 0 0 0 0 4 22 2 0 0 0 0 5 27 2 0 0 0 0 6 36 2 0 0 0 0 7 38 2 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 28 1 0 0 0 0 11 27 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 36 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 42 1 6 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 17 43 1 6 0 0 0 19 23 1 0 0 0 0 19 26 1 6 0 0 0 20 25 1 0 0 0 0 21 24 1 1 0 0 0 21 27 1 0 0 0 0 23 29 1 0 0 0 0 24 31 1 0 0 0 0 24 32 1 0 0 0 0 25 30 1 6 0 0 0 30 35 1 0 0 0 0 33 36 1 0 0 0 0 33 37 1 1 0 0 0 35 41 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 M END > CHEBI:184039 > Destruxin a > 2 > (3R,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-13-propan-2-yl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone > C29H47N5O7 > 577.723 > 577.34755 > 0 > O=C1N[C@@]([C@H](CC)C)(C(=O)N([C@@H](C(C)C)C(=O)N([C@H](C(=O)NCCC(O[C@@H](C(=O)N2[C@]1(CCC2)[H])CC=C)=O)C)C)C)[H] > InChI=1S/C29H47N5O7/c1-9-12-21-27(38)34-16-11-13-20(34)26(37)31-23(18(5)10-2)28(39)33(8)24(17(3)4)29(40)32(7)19(6)25(36)30-15-14-22(35)41-21/h9,17-21,23-24H,1,10-16H2,2-8H3,(H,30,36)(H,31,37)/t18-,19-,20-,21+,23-,24-/m0/s1 > XIYSEKITPHTMJT-OCCJOITDSA-N $$$$