Mol:BMCCCC--t014
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
16 17 0 0 1 0 0 0 0 0999 V2000
5.9071 -3.3133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7161 -2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4071 -1.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -1.1867 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7891 -1.7745 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 -2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0981 -2.7255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4071 -1.7745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5981 -0.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 0.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 1.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 1.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 2.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 3.3133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6672 -3.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 3.3133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
7 6 1 1 0 0 0
8 7 1 0 0 0 0
7 1 1 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
8 3 1 1 0 0 0
2 15 2 0 0 0 0
4 9 1 1 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
13 14 1 0 0 0 0
13 16 2 0 0 0 0
12 13 1 0 0 0 0
S SKP 7
ID BMCCCC--t014
NAME Biotin amide
FORMULA C10H17N3O2S
EXACTMASS 243.1041
AVERAGEMASS 243.327
SMILES NC(=O)CCCC[C@H](S1)[C@@H](N2)[C@@H](NC(=O)2)C1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C01893
M END
</pre>
