Mrv0541 02231219102D 54 56 0 0 1 0 999 V2000 0.6808 3.0482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3366 1.6188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7602 3.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6808 3.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3403 2.1103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0908 0.8472 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7602 3.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4788 2.6285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0378 4.3001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0098 1.6300 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7489 0.8472 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5749 0.1815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4788 4.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1935 3.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7813 1.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1724 0.2572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1935 3.8802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4825 5.1132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9083 1.3425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 0.2609 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.2208 1.3274 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.0650 1.0438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8516 0.2420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0536 -0.5636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2208 -0.4160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2132 2.1595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0451 1.3425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2132 -2.0914 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.3585 -2.0763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2283 -3.0634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0414 -2.0763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6474 -1.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9363 -2.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8812 -1.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9439 -2.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9553 -1.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1702 -2.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8812 -0.9304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5447 -1.7511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1702 -2.9840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2555 -2.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9666 -1.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6814 -2.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3925 -1.7511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6814 -2.9840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1071 -2.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8182 -1.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5293 -2.1632 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2441 -1.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9550 -2.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2441 -0.9266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6661 -1.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3809 -2.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6661 -0.9266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 6 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 1 0 0 0 11 16 1 6 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 2 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 14 17 1 0 0 0 0 M END > FDB022648 > foodb > CC(=O)CC(=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=C1N=CN=C2N > InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20?,24-/m1/s1 > OJFDKHTZOUZBOS-XBTRWLRFSA-N > C25H40N7O18P3S > 851.607 > 851.136337737 > 18 > 75.05438600033575 > 0 > 9 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxobutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > -0.37 > -6.75335690323495 > -2.35 > 1 > 3 > -4 > 1.83340451643227 > 0.8252479625944367 > 4.946045360882824 > 380.6999999999999 > 182.10320000000002 > 22 > 0 > 3.83e+00 g/l > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxobutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid > 0 > FDB022648 > Acetoacetyl-CoA $$$$