Mol:BMMCBZ2PS601
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
19 20 0 0 1 0 0 0 0 0999 V2000
2.8660 0.5000 0.0000 C 0 0 0 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
3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -1.0000 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
4.5981 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4641 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4641 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -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
7.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
7 14 1 0 0 0 0
11 10 1 0 0 0 0
8 15 1 1 0 0 0
10 9 1 0 0 0 0
11 12 1 0 0 0 0
10 17 1 1 0 0 0
12 19 1 0 0 0 0
9 8 1 0 0 0 0
8 7 1 0 0 0 0
7 18 1 6 0 0 0
9 16 1 6 0 0 0
11 18 1 6 0 0 0
14 1 1 0 0 0 0
5 6 2 0 0 0 0
4 13 1 0 0 0 0
S SKP 7
ID BMMCBZ2PS601
NAME Arbutin
FORMULA C12H16O7
EXACTMASS 272.0896
AVERAGEMASS 272.2512
SMILES OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](Oc(c2)ccc(O)c2)1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C06186
M END
</pre>
