Mol:BMFYB4DAs015
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
12 11 0 0 1 0 0 0 0 0999 V2000
5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 0.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
4.5981 -0.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
4.5981 -1.2500 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
2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 1.7500 0.0000 O 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
3.7320 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
1 8 1 0 0 0 0
1 9 2 0 0 0 0
2 1 1 0 0 0 0
2 10 1 4 0 0 0
4 12 1 0 0 0 0
4 11 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 4 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
S SKP 7
ID BMFYB4DAs015
NAME 3-Propyl-malic acid
FORMULA C7H12O5
EXACTMASS 176.0684
AVERAGEMASS 176.1671
SMILES CCCC(C(O)=O)C(O)C(O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C02123
M END
</pre>
