Mol:BMMCTZ--e002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 31 32 0 0 1 0 0 0 0 0999 V2000 12.9441 -0.2328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8101 0.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8101 1.2672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9441 1.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0781 1.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0781 0.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6762 -0.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9441 2.7672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2121 1.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2414 -0.5252 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.2196 -0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3241 0.6772 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.4106 1.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7414 0.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2027 2.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7469 0.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1591 -0.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9627 -0.9865 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.7548 -1.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4980 -2.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8038 -2.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9138 -0.6774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 -0.2592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 -1.0682 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.3858 -1.6560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7678 -0.4804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 -1.8772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -1.7727 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.8900 -2.7672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0991 -0.7782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6681 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 23 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 23 24 1 0 0 0 0 11 12 2 0 0 0 0 24 27 1 0 0 0 0 16 17 1 0 0 0 0 27 28 1 0 0 0 0 12 13 1 0 0 0 0 28 30 1 0 0 0 0 1 6 2 0 0 0 0 24 25 2 0 0 0 0 1 2 1 0 0 0 0 24 26 1 0 0 0 0 2 3 2 0 0 0 0 28 29 2 0 0 0 0 3 4 1 0 0 0 0 28 31 1 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 4 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 S SKP 7 ID BMMCTZ--e002 NAME 2- [3- [(4-Amino-2-methylpyrimidin-5-yl) methyl] -2- (1-hydroxy-2-methylpropyl) -4-methyl-1,3-thiazol-3-ium-5-yl] ethyl phosphono hydrogen phosphate CAS_RN 882004-58-2 FORMULA C16H27N4O8P2S EXACTMASS 497.1024 AVERAGEMASS 497.4212 SMILES Cc(n2)nc(N)c(c2)C[n+1](c(C)1)c(C(O)C(C)C)sc(CCOP(O)(=O)OP(O)(O)=O)1 SMILES Cc(n2)nc(N)c(c2)C[n+1](c(C)1)c(C(O)C(C)C)sc(CCOP(O)(=O)OP(O)(O)=O)1 M END