Mol:BMSUM8U0--01
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
16 15 0 0 1 0 0 0 0 0999 V2000
5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 1.7500 0.0000 C 0 0 0 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
4.5981 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7321 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7321 -1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8660 -1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 0.2500 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
2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 10 2 0 0 0 0
1 9 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
4 12 1 1 0 0 0
5 13 1 6 0 0 0
6 14 1 6 0 0 0
7 15 1 1 0 0 0
7 8 1 0 0 0 0
8 16 1 0 0 0 0
2 11 2 0 0 0 0
S SKP 7
ID BMSUM8U0--01
NAME 3-Deoxy-D-manno-octulosonic acid
FORMULA C8H14O8
EXACTMASS 238.0688
AVERAGEMASS 238.1919
SMILES OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C(O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C01187
M END
</pre>
