Mrv2104 05272302112D 75 81 0 0 0 0 999 V2000 4.8300 -0.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8300 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5445 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5445 -3.0561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2589 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9734 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9734 -3.0561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6879 -1.8186 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4023 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1168 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8313 -2.2311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5458 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5458 -0.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2602 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9747 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6892 -2.2311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4036 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4036 -0.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1181 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1181 -3.0561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8326 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4201 -1.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2451 -2.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5470 -1.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2615 -1.8186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9760 -1.4061 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.3885 -2.1206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6905 -0.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4049 -1.4061 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.9924 -2.1206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1194 -1.8186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8339 -1.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5483 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3020 -1.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4735 -0.6761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2582 -0.4211 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.5131 -1.2058 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 22.0032 0.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0428 -0.1662 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 21.8541 -2.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6745 -2.0099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4416 -2.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6346 -2.6391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7771 -3.5643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3646 -4.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9166 -4.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6617 -5.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2137 -6.2896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.8547 -5.8480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3027 -5.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5576 -4.4503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.6703 -4.5563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5841 -3.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8174 -0.6916 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 16.5635 -0.6916 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.1155 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0293 -3.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2223 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8098 -2.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0028 -2.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4508 -2.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6438 -2.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3889 -1.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4181 -1.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6730 -1.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 -0.8664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1210 -0.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6860 -0.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9409 -1.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4930 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7479 -1.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2999 -0.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1069 -1.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3618 -1.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9749 -1.3435 0.0000 C 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 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 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 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 36 39 1 0 0 0 0 34 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 33 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 45 51 1 0 0 0 0 46 52 1 0 0 0 0 52 53 2 0 0 0 0 44 53 1 0 0 0 0 29 54 1 0 0 0 0 26 55 1 0 0 0 0 2 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 63 69 1 0 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 56 74 1 0 0 0 0 59 74 1 0 0 0 0 60 71 1 0 0 0 0 M CHG 4 37 -1 39 -1 54 -1 55 -1 M END > NP0339807 > NP-MRD > CC(C(O)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)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C > InChI=1/C45H70N7O19P3S/c1-24(28-8-9-29-27-7-6-25-18-26(53)10-13-44(25,4)30(27)11-14-45(28,29)5)31(54)19-34(56)75-17-16-47-33(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-32-37(70-72(60,61)62)36(57)42(69-32)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-32,36-38,42,54,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4 > PWKWOPLMMQRHSP-UHFFFAOYNA-J > C45H66N7O19P3S > 1134.04 > 1133.336899421 > 19 > 141 > 111.57666174510925 > 0 > 6 > -4 > 0 > [5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl [(3-{[2-({2-[(4-{9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl}-3-hydroxypentanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl phosphonato)oxy]phosphonate > -1.8115123020984056 > 1 > 7 > -4 > 0.9219272969883876 > 0.8257565645629557 > 4.887053440723844 > 412.24999999999994 > 263.9959000000001 > 24 > 0 > [5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl (3-{[2-({2-[(4-{9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl}-3-hydroxypentanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl phosphonato)oxyphosphonate > 0 > NP0339807 > 22-hydroxy-3-oxochol-4-en-24-oyl-CoA $$$$