Marvin 06131316572D 70 72 0 0 1 0 999 V2000 11.7681 -10.2970 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1006 -9.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5131 -11.0816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4331 -10.2970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6881 -11.0816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9980 -11.7491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0224 -14.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7651 -14.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3079 -14.7505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5935 -14.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8789 -14.7505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3363 -13.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5935 -13.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3363 -12.2755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9073 -12.2755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6217 -11.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0507 -11.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9238 -9.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3363 -10.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7488 -9.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6217 -11.0379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9073 -10.6254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7651 -10.6254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4151 -10.6254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0651 -10.6254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5901 -9.8004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5901 -11.4504 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.2401 -9.8004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2401 -11.4504 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5901 -10.6254 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.2401 -10.6254 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.6486 -10.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2031 -11.7491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3781 -12.5741 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.0281 -12.5741 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.2031 -12.5741 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.2031 -13.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5526 -10.0421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1659 -10.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8882 -9.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8803 -10.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1659 -11.4191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7088 -9.3746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5947 -10.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8803 -11.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5947 -11.4190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3091 -10.1815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7651 -15.5755 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4797 -16.8130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4797 -15.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1941 -15.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9086 -16.8130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9086 -15.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6230 -15.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3374 -15.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0520 -15.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7664 -15.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4809 -15.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1953 -15.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9099 -15.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6243 -15.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4823 -16.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4823 -15.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7677 -15.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7677 -14.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0532 -14.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3387 -15.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3387 -14.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7678 -17.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7679 -18.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 1 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 6 0 0 0 4 32 1 1 0 0 0 5 4 1 0 0 0 0 5 33 1 6 0 0 0 9 7 1 0 0 0 0 7 8 1 0 0 0 0 10 9 1 0 0 0 0 13 10 1 0 0 0 0 10 11 2 0 0 0 0 12 14 1 0 0 0 0 13 12 1 0 0 0 0 16 14 1 0 0 0 0 16 15 2 0 0 0 0 16 21 1 0 0 0 0 19 17 1 0 0 0 0 17 23 1 0 0 0 0 19 18 1 0 0 0 0 21 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 6 0 0 0 23 30 1 0 0 0 0 30 24 1 0 0 0 0 24 31 1 0 0 0 0 31 25 1 0 0 0 0 32 25 1 0 0 0 0 30 26 2 0 0 0 0 30 27 1 0 0 0 0 31 28 2 0 0 0 0 31 29 1 0 0 0 0 33 36 1 0 0 0 0 36 34 1 0 0 0 0 36 35 1 0 0 0 0 36 37 2 0 0 0 0 39 38 1 0 0 0 0 40 38 1 0 0 0 0 41 39 2 0 0 0 0 42 39 1 0 0 0 0 43 40 2 0 0 0 0 44 41 1 0 0 0 0 43 41 1 0 0 0 0 45 42 2 0 0 0 0 46 44 2 0 0 0 0 47 44 1 0 0 0 0 46 45 1 0 0 0 0 48 50 1 0 0 0 0 50 49 2 0 0 0 0 50 51 1 0 0 0 0 51 53 1 0 0 0 0 53 52 2 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 8 48 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 61 67 2 0 0 0 0 67 68 1 0 0 0 0 66 68 1 0 0 0 0 62 69 1 0 0 0 0 69 70 1 0 0 0 0 M CHG 4 27 -1 29 -1 34 -1 35 -1 M END > CHEBI:74054 > (11Z,14Z,17Z)-3-oxoicosatrienoyl-CoA(4-) > A 3-oxo-fatty acyl-CoA(4−) arising from deprotonation of the phosphate and diphosphate functions of (11Z,14Z,17Z)-3-oxoicosatrienoyl-CoA. > 3 > 3-oxo-C20:3(n-3)-CoA(4-); 3-oxo-(11Z,14Z,17Z)-icosatrienoyl-coenzyme A(4-); 3-oxo-(11Z,14Z,17Z)-eicosatrienoyl-CoA(4-); 3-keto-(11Z,14Z,17Z)-icosatrienoyl-CoA(4-); 3-keto-(11Z,14Z,17Z)-eicosatrienoyl-CoA(4-); 3-keto-(11cis,14cis,17cis)-icosatrienoyl-CoA(4-); (11Z,14Z,17Z)-3-oxoicosatrienoyl-conezyme A(4-); (11Z,14Z,17Z)-3-oxoeicosatrienoyl-conezyme A(4-); (11Z,14Z,17Z)-3-oxoeicosatrienoyl-CoA(4-); (11Z,14Z,17Z)-3-oxoeicosatrienoyl-CoA > 3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(11Z,14Z,17Z)-3-oxoicosa-11,14,17-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate} > C41H62N7O18P3S > 1065.95300 > 1065.31068 > -4 > CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 > InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,27-28,30,34-36,40,52-53H,4,7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/b6-5-,9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1 > DFYFQQXXTCLFNG-UBQHHBPXSA-J $$$$