Mrv1652309042000212D 56 58 0 0 1 0 999 V2000 0.4451 3.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1062 1.6618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9963 3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4491 3.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1469 0.8860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5758 2.1558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9963 3.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7190 2.6703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2735 4.3445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9881 0.8860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3389 0.2205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2494 1.6741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7190 4.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4294 3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.2980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0211 1.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4294 3.9279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7190 5.1610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2864 0.3022 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.1481 1.3842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3028 1.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0909 0.2817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2906 -0.5267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4629 1.3678 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.4629 -0.3756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4751 2.1722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2917 1.3800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4587 -2.0578 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.6012 -2.0415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4710 -3.0338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2876 -2.0415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8868 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1762 -2.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4617 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1599 -2.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2049 -1.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7472 -2.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4617 -0.8043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0327 -1.6292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7472 -2.8664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6819 -2.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3924 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1068 -2.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8215 -1.6292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1068 -2.8664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5359 -2.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2506 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9650 -2.0415 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6755 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3900 -2.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6755 -0.8043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1046 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8191 -2.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5337 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2441 -2.0415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.8043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 6 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 6 0 0 0 12 16 1 1 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 2 0 0 0 0 7 9 1 0 0 0 0 10 12 1 0 0 0 0 14 17 1 0 0 0 0 M END > M2MDB000344 > M2MDB > CC(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)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCC(O)=O > InChI=1S/C26H42N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,19-,20-,21?,25-/m1/s1 > SYKWLIJQEHRDNH-KRPIADGTSA-N > C26H42N7O19P3S > 881.633 > 881.146902423 > 19 > 98 > 78.93633493544789 > 0 > 10 > 0 > 0 > 5-{[2-(3-{3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-5-oxopentanoic acid > -0.48 > -5.612319884004058 > -2.39 > 1 > 3 > -5 > 1.8982436382603725 > 0.8208079540070483 > 3.8397360419820097 > 400.9299999999999 > 187.70230000000006 > 24 > 0 > 3.62e+00 g/l > 5-({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-5-oxopentanoic acid > 0 > ECMDB01339 > Glutaryl-CoA $$$$