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