Mol:BMCCPUADf011
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 27 29 0 0 1 0 0 0 0 0999 V2000 2.9781 -0.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6254 0.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2946 1.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7825 -3.0970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9164 -2.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9164 -1.5970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7825 -1.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6485 -1.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6485 -2.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3916 -0.9279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9849 -0.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9904 -0.1188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5145 -3.0970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3212 0.6243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5292 1.6025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6631 2.1025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9200 1.4333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9418 1.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2727 0.8981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5817 -0.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 -1.1234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3383 1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4427 2.0092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5586 3.0970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3267 0.5198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 0 0 0 3 2 1 0 0 0 0 1 22 1 0 0 0 0 1 23 2 0 0 0 0 2 1 1 0 0 0 0 2 24 2 0 0 0 0 4 20 1 0 0 0 0 20 21 1 0 0 0 0 16 15 1 0 0 0 0 15 27 1 6 0 0 0 18 27 1 6 0 0 0 18 17 1 0 0 0 0 17 16 1 0 0 0 0 18 19 1 0 0 0 0 15 13 1 0 0 0 0 17 26 1 1 0 0 0 16 25 1 1 0 0 0 19 20 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 8 2 0 0 0 0 8 13 1 0 0 0 0 13 12 1 0 0 0 0 12 11 2 0 0 0 0 11 9 1 0 0 0 0 10 14 1 0 0 0 0 S SKP 7 ID BMCCPUADf011 NAME (2S,3S,4R,5R) -5- (6-Aminopurin-9-yl) -3,4-dihydroxyoxolan-2-yl] methyl- (4-hydroxy-3,4-dioxobutyl) -methylsulfanium CAS_RN 56133-34-7 FORMULA C15H20N5O6S EXACTMASS 398.1134 AVERAGEMASS 398.4154 SMILES OC(=O)C(=O)CCS(C)C[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(n2)c(n3)c(N)nc2 KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C04425 M END