Mrv0541 02231219492D 58 60 0 0 1 0 999 V2000 30.9950 -11.8817 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17.7178 -11.5504 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 20.2922 -12.5731 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 21.7135 -12.4263 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.2010 -14.0289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1647 -12.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1072 -13.6127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6238 -13.0569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2709 -10.9382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1056 -10.9972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9604 -12.0894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3299 -12.1035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4667 -12.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7759 -13.2415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8084 -11.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7260 -13.7737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0504 -11.6731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3766 -13.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2246 -11.6487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0674 -11.3548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.2543 -12.8923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8330 -13.0392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1597 -15.0667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1597 -16.3945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6645 -14.9055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9500 -16.1431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6645 -17.3806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0626 -12.8062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9053 -12.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4182 -12.9475 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9322 -13.6141 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.2024 -13.2039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.4159 -14.2825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8707 -12.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3790 -15.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6411 -15.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3790 -16.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8880 -12.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6645 -16.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6411 -12.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1349 -12.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2249 -11.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5511 -13.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9500 -15.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3094 -12.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7308 -12.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4839 -12.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1522 -12.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5736 -12.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5909 -11.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2592 -11.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8378 -11.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0123 -11.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3267 -12.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1695 -12.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4164 -11.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6806 -11.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7481 -12.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 54 1 0 0 0 0 1 58 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 15 2 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 30 6 1 6 0 0 0 31 7 1 6 0 0 0 8 34 1 0 0 0 0 13 41 1 0 0 0 0 16 40 1 0 0 0 0 19 45 2 0 0 0 0 20 48 2 0 0 0 0 21 55 2 0 0 0 0 22 58 2 0 0 0 0 33 23 1 1 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 36 2 0 0 0 0 24 37 1 0 0 0 0 25 35 2 0 0 0 0 25 44 1 0 0 0 0 26 39 1 0 0 0 0 26 44 2 0 0 0 0 27 39 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 1 0 0 0 35 37 1 0 0 0 0 37 39 2 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 38 42 1 0 0 0 0 38 43 1 0 0 0 0 40 45 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 49 54 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 51 53 1 0 0 0 0 52 55 1 0 0 0 0 53 57 1 0 0 0 0 55 56 1 0 0 0 0 56 58 1 0 0 0 0 M END > M2MDB000537 > M2MDB > CCCCCC(=O)CC(=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=C(N)N=CN=C12 > InChI=1S/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,22-,23-,24?,28-/m1/s1 > WPIVBCGRGVNDDT-FFJUWABQSA-N > C29H48N7O18P3S > 907.714 > 907.198937993 > 18 > 81.87611910709667 > 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-[(3-oxooctanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 0.23 > -4.719115062367991 > -2.47 > 1 > 3 > -4 > 1.8334045157335401 > 0.8252479623287816 > 4.946041888100121 > 380.6999999999999 > 200.53310000000008 > 26 > 0 > 3.07e+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-[(3-oxooctanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid > 0 > ECMDB03941 > 3-Oxooctanoyl-CoA $$$$