Mol:BMMCACCHp012
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
13 13 0 0 1 0 0 0 0 0999 V2000
3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5981 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5981 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
6 5 1 0 0 0 0
5 4 1 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
2 1 1 0 0 0 0
1 7 2 0 0 0 0
2 8 1 6 0 0 0
3 9 1 6 0 0 0
5 11 1 6 0 0 0
4 10 1 1 0 0 0
6 13 1 1 0 0 0
11 12 1 0 0 0 0
S SKP 7
ID BMMCACCHp012
NAME (2R,3R,4R,5S,6R) -2,3,4,6-Tetrahydroxy-5-methoxycyclohexan-1-one
CAS_RN 909261-88-7
FORMULA C7H12O6
EXACTMASS 192.0633
AVERAGEMASS 192.1665
SMILES CO[C@H]([C@@H](O)1)[C@H](O)C(=O)[C@@H](O)[C@@H](O)1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C01295
M END
