Mol:BMMCAS--d008
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
23 24 0 0 0 0 0 0 0 0999 V2000
2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -1.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 1.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 -2.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5263 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9 8 2 0 0 0 0
9 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
1 20 1 0 0 0 0
1 19 2 0 0 0 0
2 1 1 0 0 0 0
2 21 2 0 0 0 0
6 16 1 0 0 0 0
8 17 1 0 0 0 0
7 22 1 0 0 0 0
22 10 1 0 0 0 0
10 15 2 0 0 0 0
15 14 1 0 0 0 0
14 13 2 0 0 0 0
13 12 1 0 0 0 0
12 11 2 0 0 0 0
11 10 1 0 0 0 0
12 18 1 0 0 0 0
13 23 1 0 0 0 0
S SKP 7
ID BMMCAS--d008
NAME 3,5,3'-Triiodo-thyro-pyruvic acid
FORMULA C15H9I3O5
EXACTMASS 649.7584
AVERAGEMASS 649.9432
SMILES OC(=O)C(=O)Cc(c1)cc(I)c(Oc(c2)cc(I)c(O)c2)c(I)1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C03832
M END
