Mol:BMSUM9Ui--02
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
21 21 0 0 1 0 0 0 0 0999 V2000
3.2321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 0.6340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8660 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7321 -1.3660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5981 -0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4641 -1.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3301 -0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1962 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -2.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 8 1 0 0 0 0
3 2 1 0 0 0 0
7 18 1 1 0 0 0
2 17 1 1 0 0 0
8 19 1 6 0 0 0
6 17 1 1 0 0 0
8 9 1 0 0 0 0
9 20 1 0 0 0 0
4 16 1 1 0 0 0
2 15 1 6 0 0 0
6 5 1 0 0 0 0
2 1 1 0 0 0 0
5 12 1 6 0 0 0
1 13 2 0 0 0 0
5 4 1 0 0 0 0
1 14 1 0 0 0 0
20 10 1 0 0 0 0
6 7 1 0 0 0 0
10 21 2 0 0 0 0
4 3 1 0 0 0 0
10 11 1 0 0 0 0
S SKP 7
ID BMSUM9Ui--02
NAME O-Acetylneuraminic acid
FORMULA C11H19NO9
EXACTMASS 309.1059
AVERAGEMASS 309.2699
SMILES CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O1)[C@H](N)[C@@H](O)C[C@](O)(C(O)=O)1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C03525
M END
</pre>
