Mrv1652306222023462D 59 61 0 0 1 0 999 V2000 1.5749 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5383 13.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8883 13.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8554 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5698 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7120 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9975 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1459 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8567 8.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7133 12.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0280 6.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3874 5.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8604 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5711 8.2834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1409 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5685 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6931 5.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8768 8.0058 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.3248 8.6189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7133 14.0584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.4468 5.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6069 6.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9988 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4643 7.2914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7133 13.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5330 4.3896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4264 14.0584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2843 14.0584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.1142 5.6950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.2743 6.8511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.9394 5.2101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.7999 6.5377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8604 13.2334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1409 15.2959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5685 13.2334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6973 8.0921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4277 14.4709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9988 15.2959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3312 9.3648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4353 10.5910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2701 10.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5547 10.6478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7297 9.2189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2527 11.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6027 11.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8567 9.5209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4277 11.9959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6574 7.4629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4963 9.4259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4277 10.3459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8832 9.9779 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.1422 9.9334 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -8.4277 11.1709 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 14.4709 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.6143 9.1072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1725 8.7760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1533 7.8119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9988 13.6459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2882 7.2482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 0 0 0 7 6 1 0 0 0 0 13 1 1 0 0 0 0 13 8 1 0 0 0 0 14 9 1 1 0 0 0 15 4 1 0 0 0 0 16 8 1 0 0 0 0 19 14 1 0 0 0 0 19 18 1 0 0 0 0 21 17 2 0 0 0 0 22 17 1 0 0 0 0 23 20 1 0 0 0 0 24 18 1 0 0 0 0 25 2 1 0 0 0 0 25 3 1 0 0 0 0 25 10 1 0 0 0 0 25 20 1 0 0 0 0 26 21 1 0 0 0 0 27 6 1 4 0 0 0 27 15 2 0 0 0 0 28 5 1 4 0 0 0 28 23 2 0 0 0 0 29 11 2 0 0 0 0 29 21 1 0 0 0 0 30 11 1 0 0 0 0 30 22 2 0 0 0 0 31 12 2 0 0 0 0 31 17 1 0 0 0 0 32 12 1 0 0 0 0 32 22 1 0 0 0 0 24 32 1 1 0 0 0 33 13 2 0 0 0 0 34 15 1 0 0 0 0 35 16 2 0 0 0 0 18 36 1 6 0 0 0 20 37 1 6 0 0 0 38 23 1 0 0 0 0 46 9 1 0 0 0 0 47 10 1 0 0 0 0 48 14 1 0 0 0 0 48 24 1 0 0 0 0 19 49 1 1 0 0 0 51 39 1 0 0 0 0 51 40 1 0 0 0 0 51 41 2 0 0 0 0 51 49 1 0 0 0 0 52 42 1 0 0 0 0 52 43 2 0 0 0 0 52 46 1 0 0 0 0 52 50 1 0 0 0 0 53 44 1 0 0 0 0 53 45 2 0 0 0 0 53 47 1 0 0 0 0 53 50 1 0 0 0 0 54 7 1 0 0 0 0 54 16 1 0 0 0 0 14 55 1 6 0 0 0 18 56 1 1 0 0 0 19 57 1 1 0 0 0 20 58 1 6 0 0 0 24 59 1 6 0 0 0 M END > YMDB00529 > YMDB > [H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)CC(C)=O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O > InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1 > OJFDKHTZOUZBOS-CITAKDKDSA-N > C25H40N7O18P3S > 851.607 > 851.136337737 > 18 > 94 > 76.32585830022896 > 0 > 9 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxobutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > -0.24 > -5.659765144675456 > -2.16 > 1 > 3 > -4 > 1.9001207333749432 > 0.8209787812126561 > 4.006053103602433 > 380.6999999999999 > 182.1032 > 22 > 0 > 5.84e+00 g/l > acetoacetyl-coa > 0 > YMDB00529 > acetoacetyl-CoA > 3-acetoacetyl-CoA; 3-acetoacetyl-Coenzyme A; 3-oxobutyryl-CoA; 3-oxobutyryl-Coenzyme A; Acetoacetyl coa; Acetoacetyl coenzyme A; acetoacetyl-CoA; acetoacetyl-Coenzyme A; S-Acetoacetylcoenzyme A $$$$