Mol:BMMCBZ2Pd044
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
23 23 0 0 1 0 0 0 0 0999 V2000
2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 0.7500 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
5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -1.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 -2.2500 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
2.8660 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 -1.3840 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.0981 -3.1160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5 6 1 0 0 0 0
8 22 1 0 0 0 0
11 12 2 0 0 0 0
8 20 1 0 0 0 0
12 13 1 0 0 0 0
8 21 1 0 0 0 0
13 14 2 0 0 0 0
12 23 1 0 0 0 0
14 9 1 0 0 0 0
6 19 2 0 0 0 0
9 10 2 0 0 0 0
4 3 1 0 0 0 0
10 11 1 0 0 0 0
3 2 2 0 0 0 0
2 1 1 0 0 0 0
9 7 1 0 0 0 0
2 17 1 0 0 0 0
7 6 1 4 0 0 0
4 5 2 0 0 0 0
1 16 1 0 0 0 0
7 8 1 0 0 0 0
1 15 2 0 0 0 0
3 18 1 0 0 0 0
S SKP 7
ID BMMCBZ2Pd044
NAME 6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8,8-tetrachloroocta-2E,4E-dienoic acid
FORMULA C14H9Cl5O4
EXACTMASS 415.8943
AVERAGEMASS 418.4823
SMILES OC(=O)C(O)=C(Cl)C=CC(=O)C(c(c1)ccc(Cl)c1)C(Cl)(Cl)Cl
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C06651
M END
