Mrv1652305171801242D 61 63 0 0 0 0 999 V2000 -19.1865 -2.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.1865 -2.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.4720 -1.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.4720 -0.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7575 -0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7575 0.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0431 0.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0431 1.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3286 2.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3286 2.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6141 3.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6141 4.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3286 4.5020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.8996 4.5020 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -14.1852 4.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4707 4.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7562 4.0895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0418 4.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0418 5.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3273 4.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6128 4.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8983 4.0895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1839 4.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1839 5.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4694 4.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4694 3.2645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7549 4.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3424 3.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1674 5.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0405 4.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3260 4.5020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6115 4.9145 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.1990 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8971 5.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1826 4.9145 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.5951 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4681 4.5020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7536 4.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0392 4.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2855 4.8376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7335 4.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1460 3.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8104 2.7563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9529 3.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5660 3.1295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3506 3.3844 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.0957 4.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0870 4.3107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6391 3.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3927 4.0332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3065 4.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4995 5.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2446 5.8098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7966 6.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6036 6.2514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8585 5.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6655 5.2952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0240 5.6290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7701 5.6290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6056 2.5998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1353 3.6394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 9 1 4 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 41 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 44 39 1 0 0 0 0 52 48 1 0 0 0 0 56 51 1 0 0 0 0 58 32 1 0 0 0 0 59 35 1 0 0 0 0 60 46 1 0 0 0 0 61 46 1 0 0 0 0 M END > M2MDB000522 > M2MDB > CCCCCCCCCC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N > InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48) > IRFYVBULXZMEDE-UHFFFAOYSA-N > C33H56N7O17P3S > 947.82 > 947.266625539 > 17 > 117 > 91.59305892608474 > 0 > 9 > 0 > 0 > {[5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(dodec-2-enoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid > 1.41 > -0.9488084581479616 > -2.61 > 1 > 3 > -4 > 1.900120734776186 > 0.8209787813398175 > 4.006053268556904 > 363.63 > 219.33720000000002 > 29 > 0 > 2.30e+00 g/l > [5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(dodec-2-enoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid > 0 > ECMDB03712 > (2E)-Dodecenoyl-CoA $$$$