Ketcher 06082116042D 1 1.00000 0.00000 0 44 46 0 1 0 999 V2000 25.1386 -2.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3307 -1.6986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8300 -3.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5226 -2.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8313 -3.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4170 -4.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9726 -7.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8718 -7.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1076 -7.6768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2428 -7.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3779 -7.6768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7367 -7.1775 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.1420 -5.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2428 -6.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1420 -4.6807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4122 -4.6807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2771 -4.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0069 -3.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6426 -1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1420 -2.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6413 -1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2771 -3.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4121 -2.6832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8718 -2.6832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8692 -2.6832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8666 -2.6832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8705 -1.6845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8705 -3.6819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8679 -1.6845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8679 -3.6819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8705 -2.6832 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 20.8679 -2.6832 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.5728 -1.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2442 -4.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0884 -1.9771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8307 -2.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4946 -1.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6955 -2.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8307 -3.6440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4879 -1.1690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5604 -2.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6956 -4.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5604 -3.6439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4253 -2.1458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 1 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 3 6 1 6 0 0 4 33 1 1 0 0 5 4 1 0 0 0 5 34 1 6 0 0 9 7 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 10 9 1 0 0 0 14 10 1 0 0 0 10 11 2 0 0 0 13 15 1 0 0 0 14 13 1 0 0 0 17 15 1 0 0 0 17 16 2 0 0 0 17 22 1 0 0 0 20 18 1 0 0 0 18 24 1 0 0 0 20 19 1 0 0 0 22 20 1 0 0 0 20 21 1 0 0 0 22 23 1 6 0 0 24 31 1 0 0 0 31 25 1 0 0 0 25 32 1 0 0 0 32 26 1 0 0 0 33 26 1 0 0 0 31 27 2 0 0 0 31 28 1 0 0 0 32 29 2 0 0 0 32 30 1 0 0 0 36 35 1 0 0 0 37 35 1 0 0 0 38 36 2 0 0 0 39 36 1 0 0 0 40 37 2 0 0 0 41 38 1 0 0 0 40 38 1 0 0 0 42 39 2 0 0 0 43 41 2 0 0 0 44 41 1 0 0 0 43 42 1 0 0 0 M END > CHEBI:15468 > 3'-dephospho-CoA > An adenosine 5'-phosphate that is coenzyme A in which the phosphate group at position 3' has been replaced by a hydrogen atom. It is an intermediate metabolite in pantothenate and CoA biosynthesis. > 3 > CHEBI:41614; CHEBI:11793; CHEBI:14124; CHEBI:23642; CHEBI:4436 > Dephosphocoenzyme A; Dephospho-CoA; dephospho coenzyme A > adenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] dihydrogen diphosphate} > C21H35N7O13P2S > 687.550 > 687.14888 > 0 > CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCS > InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16+,20-/m1/s1 > KDTSHFARGAKYJN-IBOSZNHHSA-N > 3633-59-8 > 3633-59-8 > DB03170 > ECMDB01373 > C00882 > C00007257 > LMFA07050315 > COD > YMDB00664 > 10205156; 11052675; 15526298; 19876400; 21264299; 21904046; 24817720; 25449315; 27383794; 28648615; 30018019; 31337720; 4880 $$$$