Mrv0541 11271315172D 79 81 0 0 0 0 999 V2000 7.4234 1.4700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7561 1.9548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1685 0.6854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0886 1.4700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3435 0.6854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6535 0.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6779 -2.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 -2.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0366 -2.9834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7510 -2.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4654 -2.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -1.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7510 -1.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -0.5085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4370 -0.5085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7227 -0.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 0.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4207 1.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 1.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4043 1.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7227 0.7291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4371 1.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 1.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0706 1.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7206 1.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 1.9665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 0.3166 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.8956 1.9665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8956 0.3166 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2457 1.1416 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.8956 1.1416 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.3040 1.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8586 0.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0336 -0.8071 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.6835 -0.8071 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.8586 -0.8071 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.8586 -1.6321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2081 1.7249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8213 1.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5437 2.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5356 1.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8213 0.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3642 2.3923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2501 1.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5357 -0.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2501 0.3480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9645 1.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1352 -2.5709 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8496 -3.8084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8496 -2.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5641 -2.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2786 -2.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9930 -2.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7075 -2.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4219 -2.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1364 -2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8509 -2.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5654 -2.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2798 -2.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9942 -2.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9943 -3.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2801 -4.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5655 -3.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8511 -4.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1365 -3.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4231 -2.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4231 -3.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7086 -2.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7086 -4.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8521 -3.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1376 -2.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1376 -4.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8521 -2.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4220 -4.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7076 -3.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2811 -2.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2811 -3.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5665 -2.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5665 -4.2207 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 13 10 1 0 0 0 0 10 9 1 0 0 0 0 9 7 1 0 0 0 0 7 8 1 0 0 0 0 8 48 1 0 0 0 0 10 11 2 0 0 0 0 12 14 1 0 0 0 0 16 14 1 0 0 0 0 13 12 1 0 0 0 0 16 15 2 0 0 0 0 16 21 1 0 0 0 0 21 19 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 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 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 32 25 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 52 1 0 0 0 0 53 52 1 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 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 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 68 66 1 0 0 0 0 69 67 1 0 0 0 0 60 68 1 0 0 0 0 61 69 1 0 0 0 0 71 73 1 0 0 0 0 72 70 1 0 0 0 0 66 71 1 0 0 0 0 67 72 1 0 0 0 0 65 74 1 0 0 0 0 74 75 1 0 0 0 0 77 76 1 0 0 0 0 78 76 1 0 0 0 0 79 77 1 0 0 0 0 73 78 1 0 0 0 0 70 79 1 0 0 0 0 M CHG 4 27 -1 29 -1 34 -1 35 -1 M END > CHEBI:76386 > triacontanoyl-CoA(4-) > A saturated fatty acyl CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of triacontanoyl-CoA (melissoyl-CoA); major species at pH 7.3. > 3 > triacontanoyl-coenzyme A(4-); triacontanoyl-CoA; melissoyl-coenzyme A(4-); melissoyl-CoA(4-); C30:0-CoA(4-) > 3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(triacontanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} diphosphate) > C51H90N7O17P3S > 1198.28300 > 1197.53487 > -4 > CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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/C51H94N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h38-40,44-46,50,61-62H,4-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-4/t40-,44-,45-,46+,50-/m1/s1 > QKSUSCCLLRTYKE-XFQHPCEUSA-J $$$$