Mrv0541 11211312232D 73 75 0 0 0 0 999 V2000 5.3756 -2.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7156 -2.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9731 -2.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2718 -2.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2718 -3.6702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -2.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5464 -2.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5737 -3.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8732 -4.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8590 1.6082 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1916 2.0932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6041 0.8237 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5241 1.6082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7791 0.8237 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0890 0.1562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1133 -2.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8561 -2.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3988 -2.8452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3156 -2.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0301 -2.8452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4272 -1.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3156 -1.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4272 -0.3702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0017 -0.3702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2873 0.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0147 1.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4272 1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8397 1.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2873 0.8673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0018 1.2798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8561 1.2798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5061 1.2798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1561 1.2798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6811 2.1048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6811 0.4548 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3311 2.1048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3311 0.4548 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6811 1.2798 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.3311 1.2798 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.7395 1.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2941 0.1562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4691 -0.6688 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1191 -0.6688 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.2941 -0.6688 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.2941 -1.4938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6436 1.8632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2568 1.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9792 2.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9712 1.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2568 0.4862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7996 2.5307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6857 1.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9713 0.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6857 0.4863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4001 1.7237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5706 -2.4327 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8257 -2.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8732 -4.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5877 -5.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5877 -6.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3021 -6.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0165 -6.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7310 -6.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4455 -6.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4455 -5.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1600 -4.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1600 -4.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4456 -3.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4455 -2.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1599 -2.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8744 -2.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5889 -2.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 57 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 58 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 47 1 1 0 0 0 11 10 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 12 15 1 6 0 0 0 13 41 1 1 0 0 0 14 13 1 0 0 0 0 14 42 1 6 0 0 0 22 19 1 0 0 0 0 19 18 1 0 0 0 0 18 16 1 0 0 0 0 16 17 1 0 0 0 0 17 57 1 0 0 0 0 19 20 2 0 0 0 0 21 23 1 0 0 0 0 25 23 1 0 0 0 0 22 21 1 0 0 0 0 25 24 2 0 0 0 0 25 30 1 0 0 0 0 30 28 1 0 0 0 0 28 26 1 0 0 0 0 26 32 1 0 0 0 0 28 27 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 6 0 0 0 32 39 1 0 0 0 0 39 33 1 0 0 0 0 33 40 1 0 0 0 0 40 34 1 0 0 0 0 39 35 2 0 0 0 0 39 36 1 0 0 0 0 40 37 2 0 0 0 0 40 38 1 0 0 0 0 41 34 1 0 0 0 0 42 45 1 0 0 0 0 45 43 1 0 0 0 0 45 44 1 0 0 0 0 45 46 2 0 0 0 0 48 47 1 0 0 0 0 49 47 1 0 0 0 0 50 48 2 0 0 0 0 51 48 1 0 0 0 0 52 49 2 0 0 0 0 53 50 1 0 0 0 0 52 50 1 0 0 0 0 54 51 2 0 0 0 0 55 53 2 0 0 0 0 56 53 1 0 0 0 0 55 54 1 0 0 0 0 6 58 1 0 0 0 0 9 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 M CHG 4 36 -1 38 -1 43 -1 44 -1 M END > CHEBI:74086 > (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA(4-) > An acyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA; major species at pH 7.3. > 3 > (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-coenzyme A(4-); (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA > 3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] diphosphate} > C45H66N7O17P3S > 1102.02900 > 1101.34707 > -4 > CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=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/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 > KRIFZIRXAAITHR-KWFBMMABSA-J $$$$