Mol:Beta-D-Glucosamine.mol
From Metabolomics.JP
metabolomics.jp 12 12 0 0 0 0 0 0 0 0999 V2000 0.5895 0.0827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0020 -0.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2087 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5894 -0.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0020 0.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2086 -0.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3862 -0.4182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7988 -0.1308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7988 -0.4182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5032 -0.9151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6968 0.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4937 0.9151 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 6 11 1 0 11 12 1 0 S SKP 6 AUTODRAW FALSE ID Beta-D-Glucosamine.mol FORMULA C6H13NO5 EXACTMASS 179.079372531 AVERAGEMASS 179.17116 SMILES OCC(O1)C(O)C(O)C(N)C(O)1 M END