Mol:BMCCPUXA0025
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 34 0 0 1 0 0 0 0 0999 V2000 3.7321 3.0970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1229 0.9279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5296 0.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5241 0.1188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1933 -0.6243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9854 -1.6025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8514 -2.1025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5945 -1.4333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5727 -1.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0718 -2.0092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9559 -3.0970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1878 -0.5198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2418 -0.8981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2200 -1.1060 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.0120 -2.0842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4279 -0.1279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1981 -1.3139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8672 -0.5708 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.6104 -1.2399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1241 0.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5364 0.1724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5145 -0.0355 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.3066 -1.0137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7224 0.9426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4927 -0.2435 0.0000 O 0 0 0 0 0 0 0 0 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 21 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 24 25 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 2 0 0 0 0 S SKP 7 ID BMCCPUXA0025 NAME XTP FORMULA C10H15N4O15P3 EXACTMASS 523.9746 AVERAGEMASS 524.1653 SMILES O=C(N3)Nc(c2C(=O)3)n(cn2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)1 KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00700 M END