Marvin 04141016242D 54 56 0 0 1 0 999 V2000 13.3427 -2.4909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6752 -2.0061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0877 -3.2755 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0077 -2.4909 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2627 -3.2755 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5727 -3.9430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5970 -6.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3398 -6.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8824 -6.9445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1680 -6.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4536 -6.9445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9108 -5.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1680 -5.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9108 -4.4695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4819 -4.4695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1963 -4.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6254 -3.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4983 -2.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9108 -2.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3233 -2.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1963 -3.2318 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4819 -2.8193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3398 -2.8193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9898 -2.8193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6398 -2.8193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1648 -1.9943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1648 -3.6443 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.8148 -1.9943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8148 -3.6443 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.1648 -2.8193 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.8148 -2.8193 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.2232 -2.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7778 -3.9430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9528 -4.7680 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.6028 -4.7680 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.7778 -4.7680 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.7778 -5.5930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1272 -2.2360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7405 -2.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4629 -1.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4549 -2.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7405 -3.6130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2833 -1.5686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1694 -2.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4550 -4.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1694 -3.6129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8838 -2.3754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0542 -6.5320 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.7688 -7.7695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7688 -6.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4832 -5.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4832 -6.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1976 -6.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9121 -6.5320 0.0000 O 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 9 7 1 0 0 0 0 7 8 1 0 0 0 0 8 48 1 0 0 0 0 10 9 1 0 0 0 0 13 10 1 0 0 0 0 10 11 2 0 0 0 0 12 14 1 0 0 0 0 13 12 1 0 0 0 0 16 14 1 0 0 0 0 16 15 2 0 0 0 0 16 21 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 21 19 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 32 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 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 52 1 0 0 0 0 52 51 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 M CHG 4 27 -1 29 -1 34 -1 35 -1 M END > CHEBI:57340 > 3-hydroxy-2-methylpropanoyl-CoA(4-) > Tetraanion of 3-hydroxy-2-methylpropanoyl-CoA arising from deprotonation of phosphate and diphosphate functions. > 3 > 3-hydroxy-2-methylpropanoyl-CoA > 3'-phosphonatoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(3-hydroxy-2-methylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) diphosphate] > C25H38N7O18P3S > 849.59200 > 849.12288 > -4 > CC(CO)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/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13?,14-,17-,18-,19+,23-/m1/s1 > WWEOGFZEFHPUAM-MIZDRFBCSA-J $$$$