Mol:BMMCTZ--0011
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
18 19 0 0 0 0 0 0 0 0999 V2000
3.7321 0.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -0.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -2.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9128 -0.4806 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.2437 -1.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -0.8170 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
6.4347 0.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4128 0.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6915 0.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8195 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8141 1.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2208 2.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14 10 1 0 0 0 0
14 16 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
16 17 1 0 0 0 0
12 13 1 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
17 18 1 0 0 0 0
5 9 1 0 0 0 0
9 12 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
S SKP 7
ID BMMCTZ--0011
NAME Thiamine
FORMULA C12H17N4OS
EXACTMASS 265.1123
AVERAGEMASS 265.3557
SMILES OCCc(s2)c(C)[n+1](c2)Cc(c1)c(N)nc(C)n1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00378
M END
