Mol:BMMCAS--d012
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
18 19 0 0 0 0 0 0 0 0999 V2000
6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 3 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
9 2 1 0 0 0 0
2 3 1 0 0 0 0
6 15 1 0 0 0 0
2 1 1 0 0 0 0
3 4 2 0 0 0 0
1 18 1 0 0 0 0
4 5 1 0 0 0 0
12 16 1 0 0 0 0
5 6 2 0 0 0 0
1 17 2 0 0 0 0
S SKP 7
ID BMMCAS--d012
NAME Bis(4'-chlorophenyl)-acetic acid
FORMULA C14H10Cl2O2
EXACTMASS 280.0057
AVERAGEMASS 281.1334
SMILES OC(=O)C(c(c2)ccc(Cl)c2)c(c1)ccc(Cl)c1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C06640
M END
