Mol:BMMCACCHk006
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
11 11 0 0 1 0 0 0 0 0999 V2000
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 0 0 0 0 0 0 0 0 0 0
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 0 0 0 0 0 0 0 0 0 0
3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 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
3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 6 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
1 2 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
1 7 1 0 0 0 0
4 10 1 1 0 0 0
3 11 2 0 0 0 0
S SKP 7
ID BMMCACCHk006
NAME (1S,4S) -4-Hydroxy-3-oxocyclohexane-1-carboxylic acid
CAS_RN 130112-17-3
FORMULA C7H10O4
EXACTMASS 158.0579
AVERAGEMASS 158.1519
SMILES OC(=O)[C@@H](C1)CC(=O)[C@@H](O)C1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C04670
M END
