Mol:BMSUM6Up--11
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
13 12 0 0 1 0 0 0 0 0999 V2000
4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7321 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 9 1 6 0 0 0
2 3 1 0 0 0 0
2 1 1 0 0 0 0
1 8 2 0 0 0 0
1 7 1 0 0 0 0
3 10 1 6 0 0 0
5 11 2 0 0 0 0
5 6 1 0 0 0 0
6 12 2 0 0 0 0
6 13 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
S SKP 7
ID BMSUM6Up--11
NAME 5-Dehydro-4-deoxy-D-glucaric acid
FORMULA C6H8O7
EXACTMASS 192.027
AVERAGEMASS 192.1235
SMILES OC(=O)C(=O)C[C@H](O)[C@@H](O)C(O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00679
M END
</pre>
