Mol:BMMCTZ--k009
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
19 20 0 0 0 0 0 0 0 0999 V2000
2.8660 2.0352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 3.5352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 3.5352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9641 -1.0036 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.6551 -0.0526 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0
5.4641 0.5352 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
6.2731 -0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9641 -1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2242 0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5519 -1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1452 -2.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1506 -2.8307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7329 -3.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
2 7 1 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
9 12 1 0 0 0 0
11 12 2 0 0 0 0
13 14 2 0 0 0 0
14 10 1 0 0 0 0
10 11 1 0 0 0 0
12 13 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
S SKP 7
ID BMMCTZ--k009
NAME Oxidized thiamine
FORMULA C12H14N4O2S
EXACTMASS 278.0837
AVERAGEMASS 278.3313
SMILES OC(=O)Cc(s2)c(C)[n+1]([c+1]2)Cc(c1)c(N)nc(C)n1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C02892
M END
</pre>
