Mrv0541 11261315382D 73 75 0 0 0 0 999 V2000 3.9814 -3.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3214 -3.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5789 -3.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8777 -3.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8777 -4.7546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7239 -3.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1522 -3.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1796 -4.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4791 -5.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4649 0.5238 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7975 1.0088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2100 -0.2607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1300 0.5238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3850 -0.2607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6949 -0.9282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2809 -3.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4620 -3.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9954 -3.9296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7098 -3.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4242 -3.9296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 -2.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7098 -2.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 -1.4546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3958 -1.4546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6814 -1.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2524 -0.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3795 0.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 0.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5545 0.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6814 -0.2171 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3960 0.1954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4620 0.1954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1120 0.1954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7620 0.1954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2870 1.0204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2870 -0.6296 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.9370 1.0204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9370 -0.6296 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2870 0.1954 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.9370 0.1954 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.3454 0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -0.9282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0750 -1.7532 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7250 -1.7532 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.9000 -1.7532 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -2.5782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2495 0.7788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8626 0.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5851 1.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5770 0.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8626 -0.5982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4055 1.4463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2916 0.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5772 -1.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2916 -0.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0060 0.6393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1764 -3.5171 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4316 -3.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4791 -5.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1935 -6.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1935 -7.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9079 -7.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6223 -7.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3369 -7.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0513 -7.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0513 -6.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7658 -5.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7658 -5.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0514 -4.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0513 -3.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7657 -3.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4803 -3.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1948 -3.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 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 1 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:76364 > (2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoyl-CoA(4-) > A 2,3-trans-enoyl CoA(4−) arising from deprotonation of the phosphate and diphosphate functions of (2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoyl-CoA; major species at pH 7.3. > 3 > (2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoyl-coenzyme A(4-); (2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoyl-CoA > C45H66N7O17P3S > 1102.02900 > 1101.34707 > -4 > CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\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/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/h8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b9-8-,12-11-,15-14-,18-17-,21-20-,25-24+/t34-,38-,39-,40+,44-/m1/s1 > UYOKHWFEUAJFMG-UIYHDVLFSA-J $$$$