Mrv0541 10211212352D 55 57 0 0 0 0 999 V2000 -1.7347 14.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9097 15.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2502 14.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5357 15.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3936 15.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1081 14.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3235 15.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0366 15.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4948 13.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8542 12.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5370 14.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0379 15.2177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9647 15.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1599 12.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3436 14.9402 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7916 15.5532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6077 14.8052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.9136 12.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0737 13.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1068 15.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9311 14.2257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3222 15.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9998 11.3240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6791 14.8052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8213 14.8052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5810 12.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7411 13.7854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4062 12.1444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2667 13.4720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2515 15.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9647 16.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1641 15.0264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6077 13.9802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1068 16.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7980 16.2992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9021 17.5253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7369 17.4643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4820 14.9157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3070 16.3447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8781 14.9157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0531 16.3447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6090 15.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7511 15.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1242 14.3972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9631 16.3602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1800 16.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3500 16.9123 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.8945 15.6302 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 15.6302 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.8226 15.2177 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.3603 15.9771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6393 15.7104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3667 16.2604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6077 15.6302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7550 14.1825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 0 0 0 6 5 1 0 0 0 0 12 7 1 1 0 0 0 13 3 1 0 0 0 0 16 12 1 0 0 0 0 16 15 1 0 0 0 0 18 14 2 0 0 0 0 19 14 1 0 0 0 0 20 17 1 0 0 0 0 21 15 1 0 0 0 0 22 1 1 0 0 0 0 22 2 1 0 0 0 0 22 8 1 0 0 0 0 22 17 1 0 0 0 0 23 18 1 0 0 0 0 24 5 1 4 0 0 0 24 13 2 0 0 0 0 25 4 1 4 0 0 0 25 20 2 0 0 0 0 26 9 2 0 0 0 0 26 18 1 0 0 0 0 27 9 1 0 0 0 0 27 19 2 0 0 0 0 28 10 2 0 0 0 0 28 14 1 0 0 0 0 29 10 1 0 0 0 0 29 19 1 0 0 0 0 21 29 1 1 0 0 0 30 11 2 0 0 0 0 31 13 1 0 0 0 0 15 32 1 6 0 0 0 17 33 1 1 0 0 0 34 20 1 0 0 0 0 42 7 1 0 0 0 0 43 8 1 0 0 0 0 44 12 1 0 0 0 0 44 21 1 0 0 0 0 16 45 1 6 0 0 0 47 35 1 0 0 0 0 47 36 1 0 0 0 0 47 37 2 0 0 0 0 47 45 1 0 0 0 0 48 38 1 0 0 0 0 48 39 2 0 0 0 0 48 42 1 0 0 0 0 48 46 1 0 0 0 0 49 40 1 0 0 0 0 49 41 2 0 0 0 0 49 43 1 0 0 0 0 49 46 1 0 0 0 0 50 6 1 0 0 0 0 50 11 1 0 0 0 0 12 51 1 6 0 0 0 15 52 1 1 0 0 0 16 53 1 1 0 0 0 17 54 1 1 0 0 0 21 55 1 6 0 0 0 M END > M2MDB000499 > M2MDB > [H][C@](O)(C(O)=NCCC(O)=NCCSC=O)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/C22H36N7O17P3S/c1-22(2,17(33)20(34)25-4-3-13(31)24-5-6-50-11-30)8-43-49(40,41)46-48(38,39)42-7-12-16(45-47(35,36)37)15(32)21(44-12)29-10-28-14-18(23)26-9-27-19(14)29/h9-12,15-17,21,32-33H,3-8H2,1-2H3,(H,24,31)(H,25,34)(H,38,39)(H,40,41)(H2,23,26,27)(H2,35,36,37)/t12-,15-,16-,17+,21-/m1/s1 > SXMOKYXNAPLNCW-GORZOVPNSA-N > C22H36N7O17P3S > 795.544 > 795.110122987 > 19 > 69.04981429026458 > 0 > 9 > 0 > 0 > (2R)-4-({[({[(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)-N-(2-{[2-(formylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid > -0.44 > -5.384920160499453 > -2.13 > 1 > 3 > -3 > 1.83326064710152 > 0.825164293000054 > 4.794062808048239 > 370.61 > 168.7609 > 20 > 0 > 5.92e+00 g/l > (2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-(2-{[2-(formylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid > 0 > ECMDB03419 > Formyl-CoA $$$$