MCPA-CoA.mol Mrv0541 02231219272D 55 57 0 0 0 0 999 V2000 5.5816 -2.6812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7286 -1.8497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9835 0.2698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4986 -0.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9835 -1.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7681 -0.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7681 0.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4356 -1.2951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2202 1.5797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4356 1.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4356 0.4997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2202 0.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5558 -0.5089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3762 -0.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8612 0.0723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5256 0.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7051 0.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0105 1.4933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6736 -0.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2611 -1.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4361 -1.1121 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.4361 -1.9371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3889 -1.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4361 -0.2872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2784 0.1253 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.6909 -0.5891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9929 0.5378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1341 0.8398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2784 1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1341 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 2.6812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8486 1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5466 2.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 3.5062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2948 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2948 1.4438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0093 2.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0093 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0093 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7238 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7238 -1.0312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4382 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4382 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4382 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1527 -2.6812 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8672 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8672 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3119 -2.4331 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.8953 -1.8497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8953 -3.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7286 -3.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2961 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5815 -3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0105 -2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2961 -1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 9 17 1 0 0 0 0 12 17 1 0 0 0 0 16 18 1 0 0 0 0 7 11 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 28 29 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 1 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 38 39 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 43 44 1 0 0 0 0 46 47 2 0 0 0 0 45 46 1 0 0 0 0 44 45 1 0 0 0 0 41 43 1 0 0 0 0 39 40 1 0 0 0 0 36 38 1 0 0 0 0 31 35 1 0 0 0 0 25 28 1 0 0 0 0 24 25 1 0 0 0 0 21 24 1 0 0 0 0 20 21 1 0 0 0 0 19 20 1 0 0 0 0 4 19 1 0 0 0 0 2 5 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 48 51 2 0 0 0 0 2 48 1 0 0 0 0 1 46 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 1 0 0 0 52 54 1 0 0 0 0 52 55 2 0 0 0 0 M END > FDB022930 > foodb > C[C@H](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12 > 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)/t12-,13?,16?,17?,18+,22?/m1/s1 > MZFOKIKEPGUZEN-YLYUOEEYSA-N > C25H40N7O19P3S > 867.607 > 867.131252359 > 19 > 76.39989820890145 > 0 > 10 > 0 > 0 > (2R)-3-[(2-{3-[(2R)-3-[({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-2-methyl-3-oxopropanoic acid > -0.60 > -6.544466738792172 > -2.39 > 1 > 3 > -5 > 1.8294145182459967 > 0.8248176615517999 > 4.974397514089584 > 400.92999999999995 > 183.12660000000002 > 22 > 0 > 3.57e+00 g/l > (2R)-3-[(2-{3-[(2R)-3-{[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-2-methyl-3-oxopropanoic acid > 0 > FDB022930 > R-Methylmalonyl-CoA $$$$