Mol:BMSUD2A0CG02
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
23 23 0 0 1 0 0 0 0 0999 V2000
4.5981 -3.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
3.7321 -4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8660 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8660 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7321 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4641 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3301 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3301 3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 18 1 0 0 0 0
1 17 1 0 0 0 0
2 14 1 6 0 0 0
5 17 1 1 0 0 0
18 7 1 0 0 0 0
7 8 1 0 0 0 0
1 13 1 4 0 0 0
8 9 1 0 0 0 0
5 4 1 0 0 0 0
9 10 1 0 0 0 0
3 15 1 1 0 0 0
10 11 1 0 0 0 0
4 3 1 0 0 0 0
8 19 1 6 0 0 0
4 16 1 1 0 0 0
9 20 1 1 0 0 0
3 2 1 0 0 0 0
10 21 1 1 0 0 0
5 6 1 0 0 0 0
11 22 1 1 0 0 0
2 1 1 0 0 0 0
11 12 1 0 0 0 0
12 23 1 0 0 0 0
S SKP 7
ID BMSUD2A0CG02
NAME Melibiitol
FORMULA C12H24O11
EXACTMASS 344.1318
AVERAGEMASS 344.3123
SMILES OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)C(O)1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C05399
M END
</pre>
