Mrv1652305171803162D 54 56 0 0 0 0 999 V2000 12.4984 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7839 -4.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2128 -4.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2128 -5.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9273 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9273 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6418 -4.3974 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.3563 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0707 -4.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7852 -3.9849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4997 -4.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2141 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9286 -4.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6431 -3.9849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3576 -4.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0720 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7865 -4.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0720 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8970 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2470 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0720 -2.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7865 -1.9224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7865 -1.0974 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.6115 -1.0974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9615 -1.0974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7865 -0.2724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5010 0.1401 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.9135 -0.5743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0885 0.8546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2154 0.5526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2154 1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9299 1.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0161 2.6106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8231 2.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1587 3.5358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7462 4.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2982 4.8634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0519 4.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8056 4.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8918 5.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4730 4.3785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3868 3.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6331 3.2224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9656 3.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2356 2.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0561 1.9814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6836 1.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8551 0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2420 0.0956 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 23.6900 0.7087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4997 -5.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3576 -5.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7941 -0.5175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6289 -0.4565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 4 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 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 1 0 0 0 0 14 13 1 4 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 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 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 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 34 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 47 32 1 0 0 0 0 44 35 1 0 0 0 0 44 38 1 0 0 0 0 51 11 1 0 0 0 0 52 15 1 0 0 0 0 53 49 1 0 0 0 0 54 49 1 0 0 0 0 M END > CHEM041756 > chemdb > CC=C(C)C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12 > InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41) > PMWATMXOQQZNBX-UHFFFAOYSA-N > C26H42N7O17P3S > 849.64 > 849.157075088 > 19 > 96 > 78.57211815477805 > 0 > 9 > 0 > 0 > 4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2-methylbut-2-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid > 0.12 > -3.84722012572572 > -2.19 > 1 > 3 > -4 > 1.886822080815958 > 0.8191923334219404 > 6.461912020483675 > 370.61000000000007 > 187.92970000000014 > 21 > 0 > 5.48e+00 g/l > 4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2-methylbut-2-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid > 0 > (E)-2-methylcrotonoyl-CoA $$$$