Mol:BMCCID--k002
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
16 17 0 0 1 0 0 0 0 0999 V2000
2.9781 -1.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2872 -0.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2653 -0.4290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9344 -1.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5743 2.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9865 1.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5743 0.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3914 0.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2574 0.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2574 1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3914 2.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5254 1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5254 0.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -1.7959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 -2.3311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6180 0.1063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9 8 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
13 8 1 0 0 0 0
12 13 2 0 0 0 0
7 6 2 0 0 0 0
6 5 1 0 0 0 0
5 12 1 0 0 0 0
13 7 1 0 0 0 0
7 3 1 0 0 0 0
3 2 1 0 0 0 0
2 1 1 0 0 0 0
2 16 2 0 0 0 0
1 15 1 0 0 0 0
1 14 2 0 0 0 0
3 4 1 6 0 0 0
S SKP 7
ID BMCCID--k002
NAME (S)-Methyl-indole-pyruvic acid
FORMULA C12H11NO3
EXACTMASS 217.0738
AVERAGEMASS 217.2206
SMILES OC(=O)C(=O)[C@@H](C)c(c1)c(c2)c(ccc2)n1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C03914
M END
</pre>
