68 71 0 0 1 0 0 0 0 0999 V2000 31.7004 -11.2767 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 30.4558 -11.6798 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 33.9559 -11.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7004 -9.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3982 -10.9027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0469 -12.9127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 33.9616 -9.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0835 -11.9311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8280 -9.3135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3407 -11.6798 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.7438 -12.9127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8180 -13.9703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0893 -9.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2112 -11.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0961 -11.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0720 -13.9120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.2170 -9.9737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.0952 -8.0221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2205 -12.2466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3482 -13.9120 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 23.9117 -12.2466 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 24.9809 -13.9120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3482 -12.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3482 -15.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9351 -14.8702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9058 -10.9378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6087 -12.2349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9000 -17.2308 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 25.2146 -17.2308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8941 -18.5336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5912 -17.2308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3365 -16.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4642 -17.2308 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 28.5861 -16.5704 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 27.4642 -18.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4584 -15.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7197 -17.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5861 -15.2733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8474 -16.5704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.7197 -18.5336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9693 -17.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0969 -16.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2246 -17.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3523 -16.5704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2246 -18.5336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5607 -23.3986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.5781 -21.9973 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.2236 -23.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7693 -24.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2469 -21.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7868 -21.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4179 -22.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9896 -23.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8732 -20.1989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.9896 -22.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1866 -24.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3967 -22.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4126 -23.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6111 -21.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6096 -24.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8139 -22.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8299 -23.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0268 -24.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2529 -23.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4557 -24.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.2471 -22.0908 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 35.9013 -20.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8939 -19.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 6 12 1 6 0 0 7 13 1 0 0 0 8 14 2 0 0 0 10 15 1 1 0 0 11 16 1 6 0 0 13 17 2 0 0 0 13 18 1 0 0 0 15 19 1 0 0 0 16 20 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 20 24 2 0 0 0 21 25 1 0 0 0 21 26 1 0 0 0 21 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 2 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 34 37 1 0 0 0 34 38 1 0 0 0 37 39 1 0 0 0 37 40 2 0 0 0 39 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 43 45 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 14 17 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 46 49 1 1 0 0 47 50 1 0 0 0 47 51 1 1 0 0 48 52 1 0 0 0 49 53 1 0 0 0 50 54 2 0 0 0 51 55 1 0 0 0 53 56 1 0 0 0 55 57 2 0 0 0 56 58 1 0 0 0 57 59 1 0 0 0 58 60 1 0 0 0 59 61 1 0 0 0 60 62 1 0 0 0 62 63 1 0 0 0 63 64 1 0 0 0 64 65 2 0 0 0 64 66 1 0 0 0 50 52 1 0 0 0 66 67 1 0 0 0 67 68 1 0 0 0 44 68 1 0 0 0 M END > CHEBI:80448 > OPC8-CoA > 2 > C39H64N7O18P3S > 1043.94800 > 1043.32414 > 0 > CC\C=C/C[C@H]1[C@@H](CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)CCC1=O > InChI=1S/C39H64N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,23-26,28,32-34,38,50-51H,4,6-8,10-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b9-5-/t25-,26-,28+,32+,33+,34?,38+/m0/s1 > JZIQDJLBFKTBAK-NGMBVTCHSA-N > C16327 $$$$