Mrv0541 02231219502D 57 59 0 0 1 0 999 V2000 30.2736 -11.9719 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.9964 -11.6406 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.5708 -12.6633 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 20.9921 -12.5165 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.4796 -14.1191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4433 -12.2527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3858 -13.7029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9024 -13.1471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5495 -11.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3842 -11.0874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2390 -12.1796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6085 -12.1937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7453 -12.8533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0545 -13.3317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0870 -11.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0046 -13.8639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3290 -11.7633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6552 -13.2696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5032 -11.7389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3460 -11.4450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1116 -13.1294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4383 -15.1569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4383 -16.4847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9431 -14.9957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2286 -16.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9431 -17.4708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3412 -12.8964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1839 -12.6025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6968 -13.0377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.2108 -13.7043 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.4810 -13.2941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.6945 -14.3727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1493 -12.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6576 -15.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9197 -15.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6576 -16.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1666 -12.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9431 -16.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9197 -13.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4135 -12.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5035 -11.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8297 -13.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2286 -15.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5880 -12.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0094 -12.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7625 -12.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4308 -12.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8522 -12.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5378 -11.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8695 -12.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6053 -12.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2909 -11.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1164 -11.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9592 -11.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4481 -12.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6950 -11.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0267 -12.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 51 1 0 0 0 0 1 57 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 31 1 0 0 0 0 5 32 1 0 0 0 0 29 6 1 6 0 0 0 30 7 1 6 0 0 0 8 33 1 0 0 0 0 13 40 1 0 0 0 0 16 39 1 0 0 0 0 19 44 2 0 0 0 0 20 47 2 0 0 0 0 21 57 2 0 0 0 0 32 22 1 1 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 35 2 0 0 0 0 23 36 1 0 0 0 0 24 34 1 0 0 0 0 24 43 2 0 0 0 0 25 38 2 0 0 0 0 25 43 1 0 0 0 0 26 38 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 1 0 0 0 34 36 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 41 1 0 0 0 0 37 42 1 0 0 0 0 39 44 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 48 51 1 0 0 0 0 49 50 1 0 0 0 0 49 52 1 0 0 0 0 50 53 1 0 0 0 0 52 54 1 0 0 0 0 53 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 M END > M2MDB000544 > M2MDB > CCCCC\C=C\C(=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/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b9-8+/t18-,22-,23-,24?,28-/m1/s1 > CPSDNAXXKWVYIY-DPSCIZRPSA-N > C29H48N7O17P3S > 891.714 > 891.204023371 > 17 > 81.25813279649333 > 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-[(2E)-oct-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 0.55 > -3.820674874966354 > -2.45 > 1 > 3 > -4 > 2.67877117985815 > 0.8252479627216065 > 4.946047024039826 > 363.6299999999999 > 200.93320000000008 > 25 > 0 > 3.13e+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-[(2E)-oct-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid > 0 > ECMDB03949 > (2E)-Octenoyl-CoA $$$$