Marvin 07301022402D 55 57 0 0 1 0 999 V2000 25.2722 -1.4135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.6048 -0.9286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0173 -2.1981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.9373 -1.4135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.1923 -2.1981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5022 -2.8656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5265 -5.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2693 -5.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8120 -5.8670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0976 -5.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3831 -5.8670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8404 -4.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0976 -4.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8404 -3.3920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4115 -3.3920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1259 -2.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5549 -2.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4279 -1.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8404 -1.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2529 -1.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1259 -2.1544 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4114 -1.7419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2693 -1.7419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9193 -1.7419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5693 -1.7419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0943 -0.9169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0943 -2.5669 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 21.7443 -0.9169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7443 -2.5669 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 20.0943 -1.7419 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 21.7443 -1.7419 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 23.1527 -1.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7073 -2.8656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8823 -3.6906 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 24.5323 -3.6906 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 23.7073 -3.6906 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 23.7073 -4.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0568 -1.1586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6700 -1.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3924 -0.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3844 -1.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6700 -2.5356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2129 -0.4911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0989 -1.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3845 -2.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0989 -2.5355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8133 -1.2980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9838 -5.4545 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 20.6983 -5.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6983 -6.6920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1272 -6.6920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1272 -5.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8417 -5.4545 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 21.4128 -5.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4128 -4.6295 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 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 49 1 0 0 0 0 49 54 1 0 0 0 0 54 52 1 0 0 0 0 49 50 2 0 0 0 0 52 51 2 0 0 0 0 52 53 1 0 0 0 0 54 55 1 0 0 0 0 M CHG 5 27 -1 29 -1 34 -1 35 -1 53 -1 M END > CHEBI:59916 > methylmalonyl-CoA(5-) > Pentaanion of methylmalonyl-CoA arising from deprotonation of carboxy, phosphate and diphosphate OH groups; major species at pH 7.3. > 3 > methylmalonyl-CoA pentaanion; methylmalonyl-CoA > 3'-phosphonatoadenosine 5'-[3-(3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-carboxylatopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl) diphosphate] > C25H35N7O19P3S > 862.56700 > 862.09487 > -5 > CC(C([O-])=O)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/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t12?,13-,16-,17-,18+,22-/m1/s1 > MZFOKIKEPGUZEN-FBMOWMAESA-I $$$$