Mrv1533007131514092D 65 68 0 0 1 0 999 V2000 -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 3.0038 15.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2893 15.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0038 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5749 15.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2893 14.0584 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 1.5749 14.4709 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 5 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 5 0 0 0 0 0 0 0 0 0 0 -10.3312 9.3648 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -11.4353 10.5910 0.0000 O 0 5 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 0.8604 14.8834 0.0000 H 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 4 3 2 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 2 0 0 0 0 9 8 1 0 0 0 0 11 10 1 0 0 0 0 17 6 2 0 0 0 0 17 7 1 0 0 0 0 18 12 1 0 0 0 0 18 17 1 0 0 0 0 19 13 1 1 0 0 0 20 8 1 0 0 0 0 21 12 1 0 0 0 0 24 19 1 0 0 0 0 24 23 1 0 0 0 0 26 22 2 0 0 0 0 27 22 1 0 0 0 0 28 25 1 0 0 0 0 29 23 1 0 0 0 0 30 1 1 0 0 0 0 30 2 1 0 0 0 0 30 14 1 0 0 0 0 30 25 1 0 0 0 0 31 26 1 0 0 0 0 32 10 1 4 0 0 0 32 20 2 0 0 0 0 33 9 1 4 0 0 0 33 28 2 0 0 0 0 34 15 2 0 0 0 0 34 26 1 0 0 0 0 35 15 1 0 0 0 0 35 27 2 0 0 0 0 36 16 2 0 0 0 0 36 22 1 0 0 0 0 37 16 1 0 0 0 0 37 27 1 0 0 0 0 29 37 1 1 0 0 0 38 18 1 0 0 0 0 39 20 1 0 0 0 0 40 21 2 0 0 0 0 23 41 1 6 0 0 0 25 42 1 6 0 0 0 43 28 1 0 0 0 0 51 13 1 0 0 0 0 52 14 1 0 0 0 0 53 19 1 0 0 0 0 53 29 1 0 0 0 0 24 54 1 1 0 0 0 56 44 1 0 0 0 0 56 45 1 0 0 0 0 56 46 2 0 0 0 0 56 54 1 0 0 0 0 57 47 1 0 0 0 0 57 48 2 0 0 0 0 57 51 1 0 0 0 0 57 55 1 0 0 0 0 58 49 1 0 0 0 0 58 50 2 0 0 0 0 58 52 1 0 0 0 0 58 55 1 0 0 0 0 59 11 1 0 0 0 0 59 21 1 0 0 0 0 60 18 1 0 0 0 0 19 61 1 6 0 0 0 23 62 1 1 0 0 0 24 63 1 1 0 0 0 25 64 1 6 0 0 0 29 65 1 6 0 0 0 M CHG 4 39 -1 43 -1 44 -1 45 -1 M END > FDB030427 > foodb > [H]C(O)(CC(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(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)C1=CC=CC=C1 > InChI=1S/C30H44N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,18-19,23-25,29,38,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t18?,19-,23-,24-,25+,29-/m1/s1 > AAZZVFONLHYNDZ-NVQRUNIKSA-J > C30H40N7O18P3S > 911.66 > 911.138533964 > 20 > 99 > 80.87019652689294 > 0 > 6 > -4 > 0 > (2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(3-hydroxy-3-phenylpropanoyl)sulfanyl]ethyl}carboximidato)ethyl]-3,3-dimethylbutanecarboximidate > 0.45 > -3.0820807373222676 > -2.01 > 1 > 4 > -4 > 1.8950378819167 > 0.8199610180414996 > 4.883697331545009 > 402.1600000000001 > 222.79300000000006 > 23 > 0 > 9.52e+00 g/l > (2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-[2-({2-[(3-hydroxy-3-phenylpropanoyl)sulfanyl]ethyl}carboximidato)ethyl]-3,3-dimethylbutanecarboximidate > 0 > FDB030427 > 3-hydroxy-3-phenylpropionyl-CoA $$$$