Marvin 04281012212D 51 53 0 0 0 0 999 V2000 22.5785 -2.6875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.9111 -2.2026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3236 -3.4721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.2436 -2.6875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.4986 -3.4721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.8085 -4.1396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8328 -6.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5756 -7.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -7.1410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4039 -6.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6894 -7.1410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1467 -5.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4039 -5.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1467 -4.6660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7178 -4.6660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4322 -4.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8612 -3.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7342 -2.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1467 -3.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5592 -2.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4322 -3.4284 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7177 -3.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5756 -3.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2256 -3.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8756 -3.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4006 -2.1909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4006 -3.8409 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 19.0506 -2.1909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0506 -3.8409 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 17.4006 -3.0159 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.0506 -3.0159 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 20.4590 -2.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0136 -4.1396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1886 -4.9646 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 21.8386 -4.9646 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 21.0136 -4.9646 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 21.0136 -5.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3631 -2.4326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.9763 -2.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6987 -1.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6907 -2.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9763 -3.8096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5192 -1.7651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4052 -2.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6908 -4.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4052 -3.8095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1196 -2.5720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2901 -6.7285 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.0046 -7.9660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0046 -7.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7191 -6.7285 0.0000 H 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 M CHG 4 27 -1 29 -1 34 -1 35 -1 M END > CHEBI:57376 > formyl-CoA(4-) > Tetraanion of formyl-CoA arising from deprotonation of phosphate and diphosphate functions. > 3 > formyl-CoA > 3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(formylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate) > C22H32N7O17P3S > 791.51200 > 791.08102 > -4 > [H]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/C22H36N7O17P3S/c1-22(2,17(33)20(34)25-4-3-13(31)24-5-6-50-11-30)8-43-49(40,41)46-48(38,39)42-7-12-16(45-47(35,36)37)15(32)21(44-12)29-10-28-14-18(23)26-9-27-19(14)29/h9-12,15-17,21,32-33H,3-8H2,1-2H3,(H,24,31)(H,25,34)(H,38,39)(H,40,41)(H2,23,26,27)(H2,35,36,37)/p-4/t12-,15-,16-,17+,21-/m1/s1 > SXMOKYXNAPLNCW-GORZOVPNSA-J $$$$