Ketcher 06271712072D 1 1.00000 0.00000 0 54 56 0 1 0 999 V2000 15.7779 -2.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9698 -1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4693 -3.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1616 -2.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4704 -3.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0564 -3.9037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6102 -7.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5096 -7.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7450 -7.5379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8800 -7.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0148 -7.5379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7794 -5.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8800 -6.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7794 -4.5411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0492 -4.5411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9143 -4.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6446 -3.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2800 -1.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7794 -2.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2790 -1.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9143 -3.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0491 -2.5431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5096 -2.5431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5073 -2.5431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5052 -2.5431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5085 -1.5441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5085 -3.5420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5063 -1.5441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5063 -3.5420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5085 -2.5431 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.5063 -2.5431 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.2116 -1.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8831 -3.9037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8842 -4.9026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8821 -4.9026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8831 -4.9026 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.8831 -5.9016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7280 -1.8368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4705 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1343 -0.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3355 -2.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4705 -3.5041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1278 -1.0286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2006 -2.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3356 -4.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2006 -3.5040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.0656 -2.0056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3747 -7.0384 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.1047 -7.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2397 -7.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2397 -8.5367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9699 -7.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1047 -6.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9699 -6.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 38 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 32 1 1 0 0 5 4 1 0 0 0 5 33 1 6 0 0 9 7 1 0 0 0 7 8 1 0 0 0 8 48 1 0 0 0 10 9 1 0 0 0 13 10 1 0 0 0 10 11 2 0 0 0 12 14 1 0 0 0 13 12 1 0 0 0 16 14 1 0 0 0 16 15 2 0 0 0 16 21 1 0 0 0 19 17 1 0 0 0 17 23 1 0 0 0 19 18 1 0 0 0 21 19 1 0 0 0 19 20 1 0 0 0 21 22 1 6 0 0 23 30 1 0 0 0 30 24 1 0 0 0 24 31 1 0 0 0 31 25 1 0 0 0 32 25 1 0 0 0 30 26 2 0 0 0 30 27 1 0 0 0 31 28 2 0 0 0 31 29 1 0 0 0 33 36 1 0 0 0 36 34 1 0 0 0 36 35 1 0 0 0 36 37 2 0 0 0 39 38 1 0 0 0 40 38 1 0 0 0 41 39 2 0 0 0 42 39 1 0 0 0 43 40 2 0 0 0 44 41 1 0 0 0 43 41 1 0 0 0 45 42 2 0 0 0 46 44 2 0 0 0 47 44 1 0 0 0 46 45 1 0 0 0 48 50 1 0 0 0 50 49 1 0 0 0 50 51 2 0 0 0 49 52 1 0 0 0 49 53 1 0 0 0 49 54 1 0 0 0 M END > CHEBI:137545 > pivaloyl-CoA > A short-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of pivalic acid. > 3 > pivalyl-coenzyme A; pivalyl-CoA; 2,2-dimethylpropionyl-CoA; 2,2-dimethylpropanoyl-CoA > 3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(2,2-dimethylpropanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate) > C26H44N7O17P3S > 851.653 > 851.17273 > 0 > [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(C)(C)C)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O > InChI=1S/C26H44N7O17P3S/c1-25(2,3)24(38)54-9-8-28-15(34)6-7-29-22(37)19(36)26(4,5)11-47-53(44,45)50-52(42,43)46-10-14-18(49-51(39,40)41)17(35)23(48-14)33-13-32-16-20(27)30-12-31-21(16)33/h12-14,17-19,23,35-36H,6-11H2,1-5H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t14-,17-,18-,19+,23-/m1/s1 > FCMKBHDFOPWWQK-NDZSKPAWSA-N > 137415-16-8 > 22539663 > 137415-16-8 > 52O > 12429869; 1891775; 22167181; 22803641; 25720495; 26134562 $$$$