Mrv0541 12111311332D 81 83 0 0 0 0 999 V2000 6.4616 0.3444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7942 0.8294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2067 -0.4401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1267 0.3444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3817 -0.4401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6916 -1.1076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9986 -4.1090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7130 -3.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4275 -4.1090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9703 -2.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7130 -2.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9703 -1.6340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3991 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6847 -1.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2557 -0.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3828 0.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9703 0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5578 0.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6847 -0.3965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3992 0.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4587 0.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1087 0.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7587 0.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2837 0.8410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2837 -0.8090 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.9337 0.8410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9337 -0.8090 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2837 0.0160 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.9337 0.0160 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.3421 0.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8967 -1.1076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0717 -1.9326 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7217 -1.9326 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8967 -1.9326 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.8967 -2.7576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2462 0.5994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8594 0.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5818 1.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5738 0.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8594 -0.7776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4022 1.2669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2883 0.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5739 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2883 -0.7775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0027 0.4599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9987 -4.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2842 -5.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2842 -6.1715 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5207 -6.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8608 -6.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1183 -6.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4170 -6.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4170 -7.4090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2492 -6.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9488 -6.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6773 -6.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3769 -6.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1054 -6.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8048 -6.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5334 -6.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2329 -5.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9615 -6.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6610 -5.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3894 -6.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0908 -5.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7920 -6.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5066 -5.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5066 -5.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7921 -4.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7921 -3.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5066 -3.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5066 -2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2210 -2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9355 -2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6499 -2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3645 -2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3645 -3.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0789 -3.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0789 -4.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3643 -5.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3643 -5.8958 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 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 M CHG 4 25 -1 27 -1 32 -1 33 -1 M END > CHEBI:76474 > (2E,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA(4-) > A 2,3-trans-enoyl CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA; major species at pH 7.3. > 3 > 2trans,17cis,20cis,23cis,26cis,29cis-dotriacontahexaenoyl-CoA(4-); (2E,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-coenzyme A(4-); (2E,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA > 3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,17Z,20Z,23Z,26Z,29Z)-dotriaconta-2,17,20,23,26,29-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate} > C53H82N7O17P3S > 1214.24100 > 1213.47227 > -4 > CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC\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/C53H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,32-33,40-42,46-48,52,63-64H,4,7,10,13,16,19-31,34-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,33-32+/t42-,46-,47-,48+,52-/m1/s1 > NROCEZUQNQCDIT-HAZLEPNUSA-J $$$$