Mrv0541 11181315512D 56 59 0 0 1 0 999 V2000 25.2953 -2.1367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.6271 -1.6529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0417 -2.9217 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.9604 -2.1390 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.2167 -2.9231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5278 -3.5884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5565 -6.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3000 -6.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8427 -6.6029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1276 -6.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4138 -6.6053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8683 -4.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1262 -5.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8669 -4.1279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4380 -4.1303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1517 -3.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5793 -2.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4504 -1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8641 -2.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2754 -1.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1503 -2.8915 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4351 -2.4802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2930 -2.4753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9430 -2.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5930 -2.4697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1166 -1.6489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1194 -3.2989 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 21.7666 -1.6461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7694 -3.2961 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 20.1180 -2.4739 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 21.7680 -2.4711 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 23.1754 -1.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7329 -3.5915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9093 -4.4179 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 24.5593 -4.4150 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 23.7343 -4.4165 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 23.7357 -5.2415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0795 -1.8805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6936 -2.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4138 -1.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4073 -2.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6950 -3.2564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2344 -1.2110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1225 -2.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4102 -3.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1239 -3.2539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8362 -2.0152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.0138 -6.1867 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 20.7283 -7.4242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7283 -6.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4427 -6.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1572 -4.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4427 -5.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1572 -6.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8717 -6.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8717 -5.3617 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 50 1 0 0 0 0 50 49 2 0 0 0 0 50 51 1 0 0 0 0 53 51 1 0 0 0 0 51 54 1 0 0 0 0 52 53 1 0 0 0 0 52 56 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 M CHG 4 27 -1 29 -1 34 -1 35 -1 M END > CHEBI:76271 > cyclohexane-1-carbonyl-CoA(4-) > An acyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of cyclohexane-1-carbonyl-CoA; major species at pH 7.3. > 3 > cyclohexane-1-formyl-coenzyme A(4-); cyclohexane-1-formyl-CoA(4-); cyclohexane-1-carbonyl-coenzyme A(4-); cyclohexane-1-carbonyl-CoA > 3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohexane-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate} > C28H42N7O17P3S > 873.65600 > 873.15927 > -4 > CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CCCCC1 > InChI=1S/C28H46N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h14-17,20-22,26,37-38H,3-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t17-,20-,21-,22+,26-/m1/s1 > QRSKGVRHSLILFG-TYHXJLICSA-J > CPD-577 $$$$