Mol:BMSUM9Ui--01
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
21 21 0 0 1 0 0 0 0 0999 V2000
4.2321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 1.3840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8660 0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -0.1160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7321 -0.6160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5981 -0.1160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4860 -1.2060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3520 -0.7060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2181 -1.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -1.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 3.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -3.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 0.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4860 -2.2060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3520 0.2940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0841 -0.7060 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 19 1 1 0 0 0
2 18 1 6 0 0 0
8 20 1 6 0 0 0
6 18 1 1 0 0 0
8 9 1 0 0 0 0
9 21 1 0 0 0 0
4 16 1 1 0 0 0
2 15 1 1 0 0 0
6 5 1 0 0 0 0
2 1 1 0 0 0 0
5 10 1 6 0 0 0
1 14 2 0 0 0 0
5 4 1 0 0 0 0
1 13 1 0 0 0 0
10 11 1 0 0 0 0
6 7 1 0 0 0 0
11 12 1 0 0 0 0
4 3 1 0 0 0 0
11 17 2 0 0 0 0
S SKP 7
ID BMSUM9Ui--01
NAME N-Acetyl-neuraminic acid
FORMULA C11H19NO9
EXACTMASS 309.1059
AVERAGEMASS 309.2699
SMILES OC[C@@H](O)[C@@H](O)[C@H](O1)[C@H](NC(C)=O)[C@@H](O)C[C@](O)(C(O)=O)1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00270
M END
</pre>
