Mol:BMMCACDEk004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
17 17 0 0 1 0 0 0 0 0999 V2000
7.1962 0.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 -0.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 4 0 0 0
2 8 1 0 0 0 0
2 3 2 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
8 9 1 0 0 0 0
8 14 2 0 0 0 0
3 4 1 0 0 0 0
6 5 1 0 0 0 0
6 17 1 4 0 0 0
7 12 1 0 0 0 0
7 13 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 15 1 0 0 0 0
11 16 2 0 0 0 0
4 5 2 0 0 0 0
S SKP 7
ID BMMCACDEk004
NAME (1R,6R) -6-Hydroxy-2- (4-hydroxy-4-oxobutanoyl) cyclohexa-2,4-diene-1-carboxylic acid
CAS_RN 644991-73-1
FORMULA C11H12O6
EXACTMASS 240.0633
AVERAGEMASS 240.2093
SMILES OC(=O)CCC(=O)C(=C1)C(C(O)=O)C(O)C=C1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C05817
M END
