Mol:L-Sorbose.mol
From Metabolomics.JP
metabolomics.jp 15 14 0 0 0 0 0 0 0 0999 V2000 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 5 7 1 0 1 8 1 0 1 9 1 0 1 10 1 0 10 11 2 0 5 12 1 0 12 13 1 0 10 14 1 0 14 15 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 11 M SMT 1 CH2OH M SBV 1 11 0.0000 0.8250 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 14 15 M SBL 2 1 13 M SMT 2 CH2OH M SBV 2 13 0.0000 -0.8250 S SKP 6 AUTODRAW FALSE ID L-Sorbose.mol FORMULA C6H12O6 EXACTMASS 180.063388116 AVERAGEMASS 180.15588 SMILES OCC(=O)C([H])(O)C([H])(O)C([H])(O)CO M END