Mol:BMCCCC--t013
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
16 17 0 0 1 0 0 0 0 0999 V2000
7.6302 -2.0879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8212 -2.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0121 -2.0879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0121 -0.1858 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8212 0.4020 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.6302 -0.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3212 -1.1369 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3212 -1.1369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0611 0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8532 1.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9021 1.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6942 2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7431 2.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8212 -3.6757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 2.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5352 3.6757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10 11 1 0 0 0 0
8 3 1 6 0 0 0
3 2 1 0 0 0 0
2 1 1 0 0 0 0
7 1 1 0 0 0 0
13 15 1 0 0 0 0
9 10 1 0 0 0 0
13 16 2 0 0 0 0
11 12 1 0 0 0 0
8 7 1 0 0 0 0
7 6 1 6 0 0 0
6 5 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 6 0 0 0
2 14 2 0 0 0 0
12 13 1 0 0 0 0
S SKP 7
ID BMCCCC--t013
NAME Biotin
FORMULA C10H16N2O3S
EXACTMASS 244.0881
AVERAGEMASS 244.3117
SMILES OC(=O)CCCC[C@H](S1)[C@@H](N2)[C@@H](NC(=O)2)C1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00120
M END
</pre>
