Mol:BMCCPUXA0018
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 55 60 0 0 1 0 0 0 0 0999 V2000 3.7321 1.6347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1229 -0.5344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5296 -1.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5241 -1.3434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1933 -2.0866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9854 -3.0647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8514 -3.5647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5945 -2.8956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5727 -3.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0718 -3.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9559 -4.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1878 -1.9821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2418 -2.3604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9535 3.2721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0025 3.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2593 2.9120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4672 1.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4183 1.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1614 2.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4183 0.6248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4672 0.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8795 1.1248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7946 4.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1614 2.2939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8795 1.1248 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.1363 1.7939 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2703 1.2939 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4782 0.3158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8091 -0.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2408 2.7885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3567 1.7007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4727 0.2113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8309 -0.2194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1618 -0.9626 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.4186 -0.2935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9049 -1.6317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4927 -1.7057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5145 -1.4978 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.7224 -0.5197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3066 -2.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5364 -1.2899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8672 -2.0330 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.1241 -1.3639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6104 -2.7022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1981 -2.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2200 -2.5683 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.4279 -1.5901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0120 -3.5464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21 26 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 25 26 1 0 0 0 0 25 24 2 0 0 0 0 24 29 1 0 0 0 0 29 28 1 0 0 0 0 28 27 2 0 0 0 0 27 25 1 0 0 0 0 26 31 2 0 0 0 0 22 30 2 0 0 0 0 33 32 1 0 0 0 0 32 39 1 6 0 0 0 35 39 1 6 0 0 0 35 34 1 0 0 0 0 34 33 1 0 0 0 0 35 36 1 0 0 0 0 32 29 1 0 0 0 0 34 38 1 1 0 0 0 33 37 1 1 0 0 0 36 40 1 0 0 0 0 40 41 1 0 0 0 0 41 44 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 1 6 1 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 5 6 1 0 0 0 0 5 4 2 0 0 0 0 4 9 1 0 0 0 0 9 8 1 0 0 0 0 8 7 2 0 0 0 0 7 5 1 0 0 0 0 6 11 2 0 0 0 0 2 10 2 0 0 0 0 13 12 1 0 0 0 0 12 19 1 6 0 0 0 15 19 1 6 0 0 0 15 14 1 0 0 0 0 14 13 1 0 0 0 0 15 16 1 0 0 0 0 12 9 1 0 0 0 0 14 18 1 1 0 0 0 13 17 1 1 0 0 0 16 20 1 0 0 0 0 20 53 1 0 0 0 0 53 52 1 0 0 0 0 53 55 1 0 0 0 0 53 54 2 0 0 0 0 52 49 1 0 0 0 0 49 48 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 48 45 1 0 0 0 0 45 44 1 0 0 0 0 45 47 1 0 0 0 0 45 46 2 0 0 0 0 S SKP 7 ID BMCCPUXA0018 NAME [ [ [ [(2R,3S,4R,5R) -5- (2,6-Dioxo-3H-purin-9-yl) -3,4-dihydroxyoxolan-2-yl] methoxy-hydroxyphosphoryl] oxy-hydroxyphosphoryl] oxy-hydroxyphosphoryl] [(2R,3S,4R,5R) -5- (2,6-dioxo-3H-purin-9-yl) -3,4-dihydroxyoxolan-2-yl] methyl hydrogen phosphate CAS_RN 59985-20-5 FORMULA C20H26N8O23P4 EXACTMASS 870.0061 AVERAGEMASS 870.3556 SMILES O([C@@H]1COP(O)(=O)OP(OP(O)(=O)OP(O)(=O)OC[C@@H](O4)[C@H]([C@@H](O)[C@@H]4n(c6)c(c(n6)5)NC(NC(=O)5)=O)O)(O)=O)[C@@H](n(c3)c(c(n3)2)NC(NC(=O)2)=O)[C@@H]([C@@H]1O)O KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C04392 M END