Mrv1652303262014172D 56 58 0 0 1 0 999 V2000 17.3037 -12.3314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4752 -13.1384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.8557 -11.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4432 -11.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2289 -13.4740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1427 -14.2944 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.6362 -11.1754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5500 -11.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9232 -13.7515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3357 -14.4660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.8557 -10.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6807 -11.7183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7558 -14.8465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6807 -10.2894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0001 -15.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0932 -11.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1796 -15.3059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9434 -13.0615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4432 -9.5749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5843 -15.6535 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.7772 -15.4820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3912 -15.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4127 -16.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8440 -16.0596 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 15.5085 -16.8133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5978 -16.3952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0904 -15.7241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6880 -16.8995 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.8675 -16.9858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7743 -17.7200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6017 -16.0790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5199 -14.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3404 -14.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8254 -14.7472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6459 -14.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1308 -15.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9512 -15.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4362 -15.9096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2567 -15.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7416 -16.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5621 -16.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3826 -16.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4759 -15.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6483 -17.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4060 -17.2444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5923 -15.0696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9814 -13.9073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0350 -13.4985 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2145 -13.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7296 -12.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8790 -14.3384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0651 -12.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5802 -11.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9158 -10.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4309 -10.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7664 -9.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 1 1 0 0 0 0 8 1 1 0 0 0 0 5 2 1 0 0 0 0 9 2 1 0 0 0 0 4 3 2 0 0 0 0 12 3 1 0 0 0 0 11 4 1 0 0 0 0 7 4 1 0 0 0 0 6 5 1 0 0 0 0 5 18 1 6 0 0 0 6 13 1 6 0 0 0 10 6 1 0 0 0 0 8 7 2 0 0 0 0 10 9 1 0 0 0 0 10 15 1 1 0 0 0 19 11 1 0 0 0 0 14 11 2 0 0 0 0 16 12 2 0 0 0 0 20 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 24 17 1 0 0 0 0 21 20 1 0 0 0 0 22 20 2 0 0 0 0 23 20 1 0 0 0 0 25 24 1 0 0 0 0 26 24 2 0 0 0 0 27 24 1 0 0 0 0 28 25 1 0 0 0 0 29 28 1 0 0 0 0 30 28 2 0 0 0 0 31 28 1 0 0 0 0 42 29 1 0 0 0 0 33 32 1 0 0 0 0 48 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 47 35 2 0 0 0 0 37 36 1 0 0 0 0 38 37 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 46 39 2 0 0 0 0 41 40 1 0 0 0 0 45 40 1 0 0 0 0 42 41 1 0 0 0 0 43 41 1 0 0 0 0 44 41 1 0 0 0 0 49 48 1 0 0 0 0 50 49 1 0 0 0 0 51 49 2 0 0 0 0 52 50 1 0 0 0 0 53 52 1 0 0 0 0 54 53 1 0 0 0 0 55 54 1 0 0 0 0 56 55 1 0 0 0 0 M END > BMDB0109604 > bmdb > CCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N > InChI=1S/C28H48N7O17P3S/c1-4-5-6-7-8-19(37)56-12-11-30-18(36)9-10-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-13-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,38-39H,4-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21-,22-,23?,27-/m1/s1 > CHVYGJMBUXUTSX-AXEMQUGESA-N > C28H48N7O17P3S > 879.704 > 879.204023371 > 17 > 104 > 81.33266996187257 > 0 > 9 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(heptanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid > 0.25 > -3.4028086061479583 > -2.39 > 1 > 3 > -4 > 1.9001207347761846 > 0.8209787813398228 > 4.006053268556904 > 363.6299999999999 > 195.23890000000003 > 25 > 0 > 3.61e+00 g/l > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(heptanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid > 0 > BMDB0109604 > Heptanoyl-CoA $$$$