Mol:Alpha-D-Sorbose 5.mol
From Metabolomics.JP
metabolomics.jp 12 12 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7969 -0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7969 -0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3204 -0.9048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3844 0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7969 -1.3885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5114 -0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5114 -0.1510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5114 0.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0989 0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0989 1.3885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 3 1 1 1 1 4 1 0 3 5 1 0 5 6 1 0 6 2 1 0 2 7 1 0 2 8 1 0 3 9 1 0 8 10 1 0 5 11 1 0 11 12 1 0 S SKP 6 AUTODRAW FALSE ID Alpha-Sorbose 5.mol FORMULA C6H12O6 EXACTMASS 180.063388116 AVERAGEMASS 180.15588 SMILES OCC(O1)C(O)C(O)C(O)(CO)1 M END