Mol:Beta-D-Tagatose 6.mol
From Metabolomics.JP
metabolomics.jp 12 12 0 0 0 0 0 0 0 0999 V2000 0.5895 0.8074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0020 0.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2087 0.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5894 0.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0020 0.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2086 0.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3862 0.3064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7988 0.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0020 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2087 1.1446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7988 0.3064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7164 -1.1446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 1 3 4 1 1 5 4 1 1 5 6 1 0 6 1 1 0 4 7 1 0 5 8 1 0 2 9 1 0 3 10 1 0 2 11 1 0 9 12 1 0 S SKP 6 AUTODRAW FALSE ID Beta-D-Tagatose 6.mol FORMULA C6H12O6 EXACTMASS 180.063388116 AVERAGEMASS 180.15588 SMILES OCC(O)(O1)C(O)C(O)C(O)C1 M END