Mrv0541 02231220392D 60 64 0 0 1 0 999 V2000 23.2358 -4.8985 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.9589 -4.5671 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.5332 -5.5899 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.9545 -5.4430 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 23.9920 -3.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0737 -6.0559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4421 -7.0456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4058 -5.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3483 -6.6295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8649 -6.0737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3083 -4.3717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5120 -3.9549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3467 -4.0140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2014 -5.1061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5710 -5.1202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7076 -5.7799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0169 -6.2582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9669 -6.7904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0494 -4.9217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4655 -4.6654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2914 -4.6899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6177 -6.1961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4179 -4.4822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1461 -5.5291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4008 -8.0834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4008 -9.4111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9057 -7.9223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.3034 -5.8229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1912 -9.1598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9057 -10.3973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1079 -5.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9230 -5.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6572 -4.7516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.1479 -7.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9629 -7.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4437 -3.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6586 -3.9266 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.9040 -3.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9889 -5.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5675 -5.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8144 -5.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6593 -5.9643 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1733 -6.6309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4435 -6.2206 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6570 -7.2991 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1118 -5.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6202 -8.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3931 -5.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8822 -8.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6202 -9.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7248 -5.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1289 -5.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8821 -5.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9717 -5.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9057 -9.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3759 -5.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4659 -4.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7921 -6.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5503 -5.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1912 -8.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 2 15 2 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 3 17 1 0 0 0 0 3 19 2 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 4 21 1 0 0 0 0 4 22 2 0 0 0 0 37 5 1 1 0 0 0 6 39 2 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 42 8 1 6 0 0 0 43 9 1 6 0 0 0 10 46 1 0 0 0 0 11 48 2 0 0 0 0 16 56 1 0 0 0 0 18 53 1 0 0 0 0 20 59 2 0 0 0 0 23 31 1 0 0 0 0 23 32 1 0 0 0 0 23 38 1 0 0 0 0 24 41 1 0 0 0 0 24 48 1 0 0 0 0 45 25 1 1 0 0 0 25 47 1 0 0 0 0 25 49 1 0 0 0 0 26 49 2 0 0 0 0 26 50 1 0 0 0 0 27 47 2 0 0 0 0 27 60 1 0 0 0 0 28 54 1 0 0 0 0 28 59 1 0 0 0 0 29 55 1 0 0 0 0 29 60 2 0 0 0 0 30 55 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 33 39 1 6 0 0 0 34 35 1 0 0 0 0 36 37 1 0 0 0 0 40 41 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 43 45 1 0 0 0 0 44 46 1 1 0 0 0 47 50 1 0 0 0 0 48 51 1 0 0 0 0 50 55 2 0 0 0 0 51 54 1 0 0 0 0 52 53 1 0 0 0 0 52 56 1 0 0 0 0 52 57 1 0 0 0 0 52 58 1 0 0 0 0 53 59 1 0 0 0 0 M END > BMDB0006403 > bmdb > CN1C2CCC1[C@@H]([C@@H](O)C2)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=C(N)N=CN=C12 > InChI=1S/C30H49N8O18P3S/c1-30(2,24(42)27(43)33-7-6-19(40)32-8-9-60-29(44)20-16-5-4-15(37(16)3)10-17(20)39)12-53-59(50,51)56-58(48,49)52-11-18-23(55-57(45,46)47)22(41)28(54-18)38-14-36-21-25(31)34-13-35-26(21)38/h13-18,20,22-24,28,39,41-42H,4-12H2,1-3H3,(H,32,40)(H,33,43)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/t15?,16?,17-,18+,20-,22+,23+,24?,28+/m0/s1 > LWFFRRDSDGEAQK-VISZMWHFSA-N > C30H49N8O18P3S > 934.739 > 934.20983703 > 19 > 84.41593833938524 > 0 > 10 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(2S,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > -0.69 > -8.784984834426679 > -2.35 > 1 > 5 > -3 > 1.8334044853186517 > 0.8252479592559459 > 8.918743019869515 > 387.09999999999985 > 206.1336 > 21 > 0 > 4.20e+00 g/l > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-3-{[2-({2-[(2S,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid > 0 > BMDB0006403 > Pseudoecgonyl-CoA > Pseudoecgonyl-CoA; Pseudoecgonyl-Coenzyme A $$$$