Mol:BMMCTZ--e003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 33 0 0 1 0 0 0 0 0999 V2000 12.9441 0.1895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8101 0.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8101 1.6895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9441 2.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0781 1.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0781 0.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6762 0.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9441 3.1895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2121 2.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2414 -0.1029 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.2196 0.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3241 1.0995 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.4106 1.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7414 0.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2027 2.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7469 0.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1591 0.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9627 -0.5641 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.7548 -1.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4980 -2.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2901 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4490 -1.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9138 -0.2551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 0.1632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 -0.6458 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.3858 -1.2336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7678 -0.0581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 -1.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -1.3503 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.8900 -2.3449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0991 -0.3558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 17 24 1 0 0 0 0 5 9 1 0 0 0 0 9 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 10 1 0 0 0 0 14 16 1 0 0 0 0 10 11 1 0 0 0 0 24 25 1 0 0 0 0 11 12 2 0 0 0 0 25 28 1 0 0 0 0 16 17 1 0 0 0 0 28 29 1 0 0 0 0 12 13 1 0 0 0 0 29 31 1 0 0 0 0 1 6 2 0 0 0 0 25 26 2 0 0 0 0 1 2 1 0 0 0 0 25 27 1 0 0 0 0 2 3 2 0 0 0 0 29 30 2 0 0 0 0 3 4 1 0 0 0 0 29 32 1 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 4 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 S SKP 7 ID BMMCTZ--e003 NAME 2- [3- [(4-Amino-2-methylpyrimidin-5-yl) methyl] -2- (1-hydroxy-3-methylbutyl) -4-methyl-1,3-thiazol-3-ium-5-yl] ethyl phosphono hydrogen CAS_RN 882004-57-1 FORMULA C17H29N4O8P2S EXACTMASS 511.1181 AVERAGEMASS 511.4478 SMILES CC(C)CC(O)c(s1)[n+1](Cc(c2)c(N)nc(C)n2)c(C)c(CCOP(O)(=O)OP(O)(O)=O)1 SMILES CC(C)CC(O)c(s1)[n+1](Cc(c2)c(N)nc(C)n2)c(C)c(CCOP(O)(=O)OP(O)(O)=O)1 M END