Mol:BMMCACDEk009
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
16 16 0 0 1 0 0 0 0 0999 V2000
5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5981 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 1 2 0 0 0 0
6 5 1 0 0 0 0
5 4 2 0 0 0 0
3 4 1 0 0 0 0
3 2 1 0 0 0 0
2 1 1 0 0 0 0
7 12 1 0 0 0 0
7 11 2 0 0 0 0
1 7 1 0 0 0 0
2 13 1 1 0 0 0
3 14 1 6 0 0 0
14 9 1 0 0 0 0
8 15 1 0 0 0 0
8 16 2 0 0 0 0
9 8 1 0 0 0 0
9 10 2 0 0 0 0
S SKP 7
ID BMMCACDEk009
NAME Isochorismic acid
FORMULA C10H10O6
EXACTMASS 226.0477
AVERAGEMASS 226.1828
SMILES OC(=O)C(=C)O[C@@H](C=1)[C@@H](O)C(=CC1)C(O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00885
M END
