Mrv1652306222023472D 58 60 0 0 1 0 999 V2000 0.9074 13.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1930 14.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4912 12.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8412 12.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8083 13.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5228 13.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6649 13.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9505 13.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8096 7.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6662 11.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9810 5.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3404 4.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1930 13.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5241 7.3859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0939 13.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6461 4.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8298 7.1084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.2778 7.7215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6662 13.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3998 4.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5598 5.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9518 13.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4173 6.3939 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5215 13.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6662 12.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4860 3.4922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3794 13.1609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2373 13.1609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.0672 4.7976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.2273 5.9537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.8924 4.3127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.7529 5.6403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0939 14.3984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6503 7.1946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3807 13.5734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9518 14.3984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5215 12.3359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2842 8.4674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3882 9.6936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2231 9.6325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5077 9.7504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6827 8.3215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2057 10.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5557 10.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8096 8.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3807 11.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6103 6.5655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4493 8.5285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3807 9.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8362 9.0805 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.0952 9.0359 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -8.3807 10.2734 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 13.5734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.5673 8.2098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1255 7.8786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1063 6.9145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9518 12.7484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2412 6.3508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 0 0 0 8 7 1 0 0 0 0 13 1 2 0 0 0 0 13 2 1 0 0 0 0 14 9 1 1 0 0 0 15 5 1 0 0 0 0 18 14 1 0 0 0 0 18 17 1 0 0 0 0 20 16 2 0 0 0 0 21 16 1 0 0 0 0 22 19 1 0 0 0 0 23 17 1 0 0 0 0 24 13 1 0 0 0 0 25 3 1 0 0 0 0 25 4 1 0 0 0 0 25 10 1 0 0 0 0 25 19 1 0 0 0 0 26 20 1 0 0 0 0 27 7 1 4 0 0 0 27 15 2 0 0 0 0 28 6 1 4 0 0 0 28 22 2 0 0 0 0 29 11 2 0 0 0 0 29 20 1 0 0 0 0 30 11 1 0 0 0 0 30 21 2 0 0 0 0 31 12 2 0 0 0 0 31 16 1 0 0 0 0 32 12 1 0 0 0 0 32 21 1 0 0 0 0 23 32 1 1 0 0 0 33 15 1 0 0 0 0 17 34 1 6 0 0 0 35 19 1 0 0 0 0 36 22 1 0 0 0 0 37 24 2 0 0 0 0 45 9 1 0 0 0 0 46 10 1 0 0 0 0 47 14 1 0 0 0 0 47 23 1 0 0 0 0 18 48 1 1 0 0 0 50 38 1 0 0 0 0 50 39 1 0 0 0 0 50 40 2 0 0 0 0 50 48 1 0 0 0 0 51 41 1 0 0 0 0 51 42 2 0 0 0 0 51 45 1 0 0 0 0 51 49 1 0 0 0 0 52 43 1 0 0 0 0 52 44 2 0 0 0 0 52 46 1 0 0 0 0 52 49 1 0 0 0 0 53 8 1 0 0 0 0 53 24 1 0 0 0 0 14 54 1 6 0 0 0 17 55 1 1 0 0 0 18 56 1 1 0 0 0 57 19 1 0 0 0 0 23 58 1 6 0 0 0 M END > FDB022369 > foodb > [H]C(O)(C(O)=NCCC(O)=NCCSC(=O)C(C)=C)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/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19?,23-/m1/s1 > NPALUEYCDZWBOV-NNYIDDMCSA-N > C25H40N7O17P3S > 835.608 > 835.141423115 > 17 > 93 > 73.72352173013282 > 0 > 9 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-methylprop-2-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > -0.23 > -4.496442283481292 > -2.16 > 1 > 3 > -4 > 1.9001207347761846 > 0.8209787813398228 > 4.006053268556904 > 363.62999999999994 > 181.21280000000002 > 21 > 0 > 5.82e+00 g/l > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-methylprop-2-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid > 0 > FDB022369 > Methacrylyl-CoA $$$$