Mol:Beta-D-Tagatose 5.mol
From Metabolomics.JP
metabolomics.jp 12 12 0 0 0 0 0 0 0 0999 V2000 0.0412 -0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7557 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3432 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4537 0.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 -1.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5526 0.0553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5526 -0.1437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0412 0.2298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5526 -1.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0577 0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0577 1.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 3 1 1 1 3 4 1 0 4 5 1 0 5 2 1 0 2 6 1 0 2 7 1 0 3 8 1 0 1 9 1 0 6 10 1 0 4 11 1 0 11 12 1 0 S SKP 6 AUTODRAW FALSE ID Beta-D-Tagatose 5.mol FORMULA C6H12O6 EXACTMASS 180.063388116 AVERAGEMASS 180.15588 SMILES OCC(O1)C(O)C(O)C(O)(CO)1 M END