Mol:BMACBZHLt008
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
24 25 0 0 1 0 0 0 0 0999 V2000
3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -0.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -0.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -4.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3301 -2.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
15 16 2 0 0 0 0
16 11 1 0 0 0 0
8 10 1 6 0 0 0
14 23 1 0 0 0 0
8 7 1 0 0 0 0
15 24 1 0 0 0 0
13 22 1 0 0 0 0
7 1 1 0 0 0 0
11 20 1 0 0 0 0
9 8 1 0 0 0 0
9 17 2 0 0 0 0
18 9 1 0 0 0 0
11 12 2 0 0 0 0
12 13 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
5 6 2 0 0 0 0
6 1 1 0 0 0 0
13 14 2 0 0 0 0
5 21 1 0 0 0 0
4 20 1 0 0 0 0
14 15 1 0 0 0 0
3 19 1 0 0 0 0
S SKP 7
ID BMACBZHLt008
NAME L-Thyroxine
FORMULA C15H11I4NO4
EXACTMASS 776.6866
AVERAGEMASS 776.8712
SMILES OC(=O)[C@@H](N)Cc(c1)cc(I)c(Oc(c2)cc(I)c(O)c(I)2)c(I)1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C01829
M END
