Mrv0541 12101316492D 77 79 0 0 0 0 999 V2000 7.5264 1.0773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8590 1.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2715 0.2928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1915 1.0773 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4465 0.2928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7564 -0.3747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0662 -3.3761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6482 -2.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3627 -3.3761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0945 -1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6482 -2.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0945 -0.9011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3343 -0.9011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6199 -0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8091 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3180 1.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0945 0.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 1.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6199 0.3364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3344 0.7489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5235 0.7489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1735 0.7489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8235 0.7489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3485 1.5739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3485 -0.0761 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9985 1.5739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9985 -0.0761 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3485 0.7489 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.9985 0.7489 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.4069 1.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9615 -0.3747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1365 -1.1997 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.7865 -1.1997 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.9615 -1.1997 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.9615 -2.0247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3110 1.3323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9242 0.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6466 2.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6386 1.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9242 -0.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4670 1.9998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3531 0.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6387 -0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3531 -0.0446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0675 1.1928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0661 -4.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7806 -4.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7806 -5.4386 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5855 -5.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9256 -5.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1831 -5.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4818 -5.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4818 -6.6761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3140 -5.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0135 -5.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7420 -5.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4416 -5.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1701 -5.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8696 -5.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 -5.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2994 -5.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0006 -5.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7152 -5.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7152 -4.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0007 -4.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0007 -3.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7152 -2.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7152 -1.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4296 -1.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1441 -1.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8585 -1.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5731 -1.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5731 -2.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2875 -3.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2875 -4.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5729 -4.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5729 -5.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 36 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 30 1 1 0 0 0 5 4 1 0 0 0 0 5 31 1 6 0 0 0 11 8 1 0 0 0 0 8 7 1 0 0 0 0 8 9 2 0 0 0 0 10 12 1 0 0 0 0 14 12 1 0 0 0 0 11 10 1 0 0 0 0 14 13 2 0 0 0 0 14 19 1 0 0 0 0 19 17 1 0 0 0 0 17 15 1 0 0 0 0 15 21 1 0 0 0 0 17 16 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 6 0 0 0 21 28 1 0 0 0 0 28 22 1 0 0 0 0 22 29 1 0 0 0 0 29 23 1 0 0 0 0 28 24 2 0 0 0 0 28 25 1 0 0 0 0 29 26 2 0 0 0 0 29 27 1 0 0 0 0 30 23 1 0 0 0 0 31 34 1 0 0 0 0 34 32 1 0 0 0 0 34 33 1 0 0 0 0 34 35 2 0 0 0 0 37 36 1 0 0 0 0 38 36 1 0 0 0 0 39 37 2 0 0 0 0 40 37 1 0 0 0 0 41 38 2 0 0 0 0 42 39 1 0 0 0 0 41 39 1 0 0 0 0 43 40 2 0 0 0 0 44 42 2 0 0 0 0 45 42 1 0 0 0 0 44 43 1 0 0 0 0 7 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 48 1 0 0 0 0 52 53 2 0 0 0 0 49 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 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 61 62 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 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 M CHG 4 25 -1 27 -1 32 -1 33 -1 M END > CHEBI:76469 > (2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA(4-) > A 2,3-trans-enoyl CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA; major species at pH 7.3. > 3 > 2trans,13cis,16cis,19cis,22cis,25cis-octacosahexaenoyl-CoA(4-); (2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-coenzyme A(4-); (2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA > 3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,13Z,16Z,19Z,22Z,25Z)-octacosa-2,13,16,19,22,25-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate} > C49H74N7O17P3S > 1158.13500 > 1157.40967 > -4 > CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC\C=C\C(=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/C49H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,28-29,36-38,42-44,48,59-60H,4,7,10,13,16,19-27,30-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,29-28+/t38-,42-,43-,44+,48-/m1/s1 > ALJKNJFIRAHTKQ-SXPOZTQLSA-J $$$$