Mol:BMCCPUAP0037
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 53 58 0 0 1 0 0 0 0 0999 V2000 3.7321 2.1238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1229 -0.0454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5296 -0.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5241 -0.8544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1933 -1.5975 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9854 -2.5757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8514 -3.0757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5945 -2.4065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5727 -2.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0718 -2.9824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9559 -4.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1878 -1.4930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2418 -1.8713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9535 3.7612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0025 4.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2593 3.4011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4672 2.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4183 2.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1614 2.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4183 1.1139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4672 0.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8795 1.6139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1614 2.7830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8795 1.6139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.1363 2.2830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2703 1.7830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4782 0.8049 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8091 0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2408 3.2775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3567 2.1898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4727 0.7003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8309 0.2696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1618 -0.4735 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.9049 -1.1426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4186 0.1956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4927 -1.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5145 -1.0087 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.3066 -1.9869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7224 -0.0306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5364 -0.8008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8672 -1.5440 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.6104 -2.2131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1241 -0.8748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1981 -2.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2200 -2.0792 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.0120 -3.0574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4279 -1.1011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 0 0 0 3 2 2 0 0 0 0 2 1 1 0 0 0 0 1 6 2 0 0 0 0 6 5 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 4 1 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 18 1 6 0 0 0 11 18 1 6 0 0 0 12 16 1 1 0 0 0 13 17 1 1 0 0 0 14 15 1 0 0 0 0 15 19 1 0 0 0 0 11 9 1 0 0 0 0 23 22 1 0 0 0 0 22 21 2 0 0 0 0 21 20 1 0 0 0 0 20 25 2 0 0 0 0 25 24 1 0 0 0 0 23 24 2 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 23 1 0 0 0 0 25 29 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 37 1 6 0 0 0 30 37 1 6 0 0 0 31 35 1 1 0 0 0 32 36 1 1 0 0 0 33 34 1 0 0 0 0 34 38 1 0 0 0 0 30 28 1 0 0 0 0 19 51 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 2 0 0 0 0 50 47 1 0 0 0 0 47 46 1 0 0 0 0 47 49 1 0 0 0 0 47 48 2 0 0 0 0 46 43 1 0 0 0 0 43 42 1 0 0 0 0 43 45 1 0 0 0 0 43 44 2 0 0 0 0 42 39 1 0 0 0 0 39 38 1 0 0 0 0 39 41 1 0 0 0 0 39 40 2 0 0 0 0 S SKP 7 ID BMCCPUAP0037 NAME [ [ [ [(2R,3S,4R,5R) -5- (6-Aminopurin-9-yl) -3,4-dihydroxyoxolan-2-yl] methoxy-hydroxyphosphoryl] oxy-hydroxyphosphoryl] oxy-hydroxyphosphoryl] [(2R,3S,4R,5R) -5- (6-aminopurin-9-yl) -3,4-dihydroxyoxolan-2-yl] methyl hydrogen phosphate CAS_RN 5542-28-9 FORMULA C20H28N10O19P4 EXACTMASS 836.0482 AVERAGEMASS 836.3873 SMILES OP(=O)(OP(OP(O)(=O)OP(O)(=O)OC[C@H]([C@H]6O)O[C@H]([C@@H]6O)n(c5)c(n4)c(n5)c(N)nc4)(O)=O)OC[C@H]([C@H]3O)O[C@H]([C@@H]3O)n(c2)c(n1)c(n2)c(N)nc1 KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C01260 M END