Mrv0541 02231219492D 56 58 0 0 1 0 999 V2000 18.5891 -3.5432 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3123 -3.2119 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.8865 -4.2346 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.3078 -4.0878 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.7955 -5.6903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7591 -3.8240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7017 -5.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2182 -4.7184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8653 -2.5998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7001 -2.6588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5548 -3.7510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9244 -3.7650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0610 -4.4246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3703 -4.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3202 -5.4352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4028 -3.5664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6447 -3.3346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9710 -4.8408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8189 -3.3103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6616 -3.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4271 -4.7007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8483 -4.5538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7541 -6.7281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7541 -8.0560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2590 -6.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5446 -7.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2590 -9.0420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6568 -4.4677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4995 -4.1738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0127 -4.6090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5267 -5.2756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7968 -4.8653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0104 -5.9440 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4651 -4.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9735 -6.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2356 -7.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9735 -7.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4823 -4.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2354 -4.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7292 -3.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2590 -8.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8192 -3.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1455 -5.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5446 -6.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9037 -4.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3250 -3.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0781 -4.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7464 -3.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1677 -3.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9209 -4.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3423 -3.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0105 -3.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4319 -3.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7636 -3.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1850 -3.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8532 -3.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 50 1 0 0 0 0 1 51 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 16 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 40 1 0 0 0 0 15 39 1 0 0 0 0 19 45 2 0 0 0 0 20 48 2 0 0 0 0 21 51 2 0 0 0 0 22 54 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 41 1 0 0 0 0 26 44 2 0 0 0 0 27 41 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 41 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 42 1 0 0 0 0 38 43 1 0 0 0 0 39 45 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 49 50 1 0 0 0 0 51 52 1 0 0 0 0 52 54 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 M END > FDB023262 > foodb > CCCC(=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/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t16-,20-,21-,22?,26-/m1/s1 > NFOYYXQAVVYWKV-ZOGSZLKASA-N > C27H44N7O18P3S > 879.661 > 879.167637865 > 18 > 77.81917925023127 > 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-oxohexanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > -0.04 > -5.608252392557021 > -2.41 > 1 > 3 > -4 > 1.8334045156169667 > 0.8252479623291795 > 4.9460418933053205 > 380.6999999999999 > 191.33110000000008 > 24 > 0 > 3.43e+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-oxohexanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid > 0 > FDB023262 > 3-Oxohexanoyl-CoA $$$$