Mol:BMFYB5DAk015
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
12 11 0 0 0 0 0 0 0 0999 V2000
5.4641 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
4.5981 -1.2500 0.0000 C 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
4.5981 1.7500 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
3.7320 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 3 2 0 0 0 0
1 7 1 0 0 0 0
1 8 2 0 0 0 0
2 1 1 0 0 0 0
6 11 1 0 0 0 0
6 12 2 0 0 0 0
3 6 1 0 0 0 0
3 4 1 0 0 0 0
5 9 1 0 0 0 0
5 10 2 0 0 0 0
4 5 1 0 0 0 0
S SKP 7
ID BMFYB5DAk015
NAME trans-Aconitic acid
FORMULA C6H6O6
EXACTMASS 174.0164
AVERAGEMASS 174.1082
SMILES OC(=O)CC(=CC(O)=O)C(O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C02341
M END
