Mol:BMMCBZ3Sn010
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
13 13 0 0 0 0 0 0 0 0999 V2000
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
3.7321 -0.0000 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
4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
2.8660 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
6.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -1.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
2.0000 -0.0000 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
4 3 1 0 0 0 0
3 2 2 0 0 0 0
2 1 1 0 0 0 0
1 9 1 0 0 0 0
2 7 1 0 0 0 0
4 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 12 1 0 0 0 0
8 13 2 0 0 0 0
S SKP 7
ID BMMCBZ3Sn010
NAME 2,4-Dinitro-phenol
FORMULA C6H4N2O5
EXACTMASS 184.012
AVERAGEMASS 184.1064
SMILES Oc(c1)c(cc(c1)[N+1]([O-1])=O)[N+1]([O-1])=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C02496
M END
</pre>
