Mrv0541 08131209082D 65 67 0 0 0 0 999 V2000 2.2893 11.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8604 11.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2893 13.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1459 15.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5383 13.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8883 13.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8604 13.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8604 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8554 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5698 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7120 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9975 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8567 8.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7133 12.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0280 6.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3874 5.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5749 11.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5749 12.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1459 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5711 8.2834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1409 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6931 5.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8768 8.0058 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.3248 8.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7133 14.0584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.4468 5.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6069 6.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9988 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4643 7.2914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5685 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7133 13.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5330 4.3896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4264 14.0584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2843 14.0584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.1142 5.6950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.2743 6.8511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.9394 5.2101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.7999 6.5377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1409 15.2959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6973 8.0921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4277 14.4709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9988 15.2959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5685 13.2334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3312 9.3648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4353 10.5910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2701 10.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5547 10.6478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7297 9.2189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2527 11.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6027 11.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8567 9.5209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4277 11.9959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6574 7.4629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4963 9.4259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4277 10.3459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8832 9.9779 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.1422 9.9334 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -8.4277 11.1709 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 14.4709 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5749 14.4709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8935 9.0428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1725 8.7760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8999 9.3261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9988 13.6459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2882 7.2482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 7 1 0 0 0 0 10 9 1 0 0 0 0 12 11 1 0 0 0 0 17 1 1 0 0 0 0 17 2 1 0 0 0 0 18 3 2 0 0 0 0 18 7 1 0 0 0 0 18 17 1 0 0 0 0 19 4 1 0 0 0 0 19 8 2 0 0 0 0 20 13 1 1 0 0 0 21 9 1 0 0 0 0 24 20 1 0 0 0 0 24 23 1 0 0 0 0 26 22 2 0 0 0 0 27 22 1 0 0 0 0 28 25 1 0 0 0 0 29 23 1 0 0 0 0 30 19 1 0 0 0 0 31 5 1 0 0 0 0 31 6 1 0 0 0 0 31 14 1 0 0 0 0 31 25 1 0 0 0 0 32 26 1 0 0 0 0 33 11 1 4 0 0 0 33 21 2 0 0 0 0 34 10 1 4 0 0 0 34 28 2 0 0 0 0 35 15 2 0 0 0 0 35 26 1 0 0 0 0 36 15 1 0 0 0 0 36 27 2 0 0 0 0 37 16 2 0 0 0 0 37 22 1 0 0 0 0 38 16 1 0 0 0 0 38 27 1 0 0 0 0 29 38 1 1 0 0 0 39 21 1 0 0 0 0 23 40 1 6 0 0 0 25 41 1 6 0 0 0 42 28 1 0 0 0 0 43 30 2 0 0 0 0 51 13 1 0 0 0 0 52 14 1 0 0 0 0 53 20 1 0 0 0 0 53 29 1 0 0 0 0 54 24 1 0 0 0 0 56 44 1 0 0 0 0 56 45 1 0 0 0 0 56 46 2 0 0 0 0 56 54 1 0 0 0 0 57 47 1 0 0 0 0 57 48 2 0 0 0 0 57 51 1 0 0 0 0 57 55 1 0 0 0 0 58 49 1 0 0 0 0 58 50 2 0 0 0 0 58 52 1 0 0 0 0 58 55 1 0 0 0 0 59 12 1 0 0 0 0 59 30 1 0 0 0 0 60 8 1 0 0 0 0 20 61 1 6 0 0 0 23 62 1 1 0 0 0 63 24 1 0 0 0 0 25 64 1 6 0 0 0 29 65 1 6 0 0 0 M END > BMDB0006530 > bmdb > CC(C)C(=C)C\C([H])=C(\C)C(=O)SCCN=C(O)CCN=C(O)[C@@](O)([H])C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@@](O)([H])C1([H])OP(O)(O)=O > InChI=1S/C31H50N7O17P3S/c1-17(2)18(3)7-8-19(4)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(5,6)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h8,15-17,20,23-25,29,40-41H,3,7,9-14H2,1-2,4-6H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b19-8-/t20-,23-,24?,25+,29-/m1/s1 > MPYXOYHSKAAPLW-RKTQJXJKSA-N > C31H50N7O17P3S > 917.752 > 917.219673435 > 19 > 84.74985680081068 > 0 > 9 > 0 > 0 > (2R)-4-({[({[(2R,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-{[(2Z)-2,6-dimethyl-5-methylidenehept-2-enoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2-hydroxy-3,3-dimethylbutanimidic acid > 0.73 > -2.0043117095470278 > -2.28 > 1 > 3 > -3 > 2.6778897264386874 > 0.8251642426861023 > 4.79373639810958 > 370.61000000000007 > 210.60740000000007 > 24 > 0 > 4.86e+00 g/l > (2R)-4-[({[(2R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-{2-[(2-{[(2Z)-2,6-dimethyl-5-methylidenehept-2-enoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2-hydroxy-3,3-dimethylbutanimidic acid > 0 > BMDB0006530 > trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA $$$$