Mol:BMMCBZ2Pd045
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
22 22 0 0 0 0 0 0 0 0999 V2000
2.8660 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
4.5981 0.2500 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
6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 0.2500 0.0000 C 0 0 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
8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6603 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 0.2500 0.0000 C 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
2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
11.5263 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8 20 1 0 0 0 0
14 9 1 0 0 0 0
12 22 1 0 0 0 0
9 10 2 0 0 0 0
6 5 1 0 0 0 0
10 11 1 0 0 0 0
6 19 2 0 0 0 0
5 4 2 0 0 0 0
9 7 1 0 0 0 0
4 3 1 0 0 0 0
7 6 1 0 0 0 0
3 2 2 0 0 0 0
11 12 2 0 0 0 0
3 18 1 0 0 0 0
7 8 2 0 0 0 0
2 1 1 0 0 0 0
12 13 1 0 0 0 0
2 17 1 0 0 0 0
8 21 1 0 0 0 0
1 16 1 0 0 0 0
13 14 2 0 0 0 0
1 15 2 0 0 0 0
S SKP 7
ID BMMCBZ2Pd045
NAME 6-Oxo-2-hydroxy-7- (4'-chlorophenyl) -3,8,8-trichloroocta- (2E,4E,7E) -trienoic acid
CAS_RN 209783-08-4
FORMULA C14H8Cl4O4
EXACTMASS 379.9176
AVERAGEMASS 382.0217
SMILES OC(=O)C(O)=C(Cl)C=CC(=O)C(=C(Cl)Cl)c(c1)ccc(Cl)c1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C06645
M END
