Mol:BMMCBZ2Pd057
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 14 14 0 0 0 0 0 0 0 0999 V2000 | + | 14 14 0 0 0 0 0 0 0 0999 V2000 |
| − | 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 2.0000 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 | + | 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5981 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 -0.5000 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 | + | 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4641 -2.0000 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 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5981 -3.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 -3.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3 2 1 0 0 0 0 | + | 3 2 1 0 0 0 0 |
| − | 1 11 1 0 0 0 0 | + | 1 11 1 0 0 0 0 |
| − | 1 12 2 0 0 0 0 | + | 1 12 2 0 0 0 0 |
| − | 2 1 1 0 0 0 0 | + | 2 1 1 0 0 0 0 |
| − | 2 13 2 0 0 0 0 | + | 2 13 2 0 0 0 0 |
| − | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
| − | 6 5 2 0 0 0 0 | + | 6 5 2 0 0 0 0 |
| − | 6 7 1 0 0 0 0 | + | 6 7 1 0 0 0 0 |
| − | 7 8 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 10 2 0 0 0 0 | + | 9 10 2 0 0 0 0 |
| − | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
| − | 8 14 1 0 0 0 0 | + | 8 14 1 0 0 0 0 |
| − | 5 4 1 0 0 0 0 | + | 5 4 1 0 0 0 0 |
| − | S SKP 7 | + | S SKP 7 |
| − | ID BMMCBZ2Pd057 | + | ID BMMCBZ2Pd057 |
| − | NAME S-(4-Bromo-phenyl)-mercapto-pyruvic acid | + | NAME S-(4-Bromo-phenyl)-mercapto-pyruvic acid |
| − | FORMULA C9H7BrO3S | + | FORMULA C9H7BrO3S |
| − | EXACTMASS 273.9299 | + | EXACTMASS 273.9299 |
| − | AVERAGEMASS 275.12 | + | AVERAGEMASS 275.12 |
| − | SMILES OC(=O)C(=O)CSc(c1)ccc(Br)c1 | + | SMILES OC(=O)C(=O)CSc(c1)ccc(Br)c1 |
| − | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C04264 | + | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C04264 |
M END | M END | ||
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Revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
14 14 0 0 0 0 0 0 0 0999 V2000
2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 2.0000 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 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -0.5000 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
3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -2.0000 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
2.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -3.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
1 11 1 0 0 0 0
1 12 2 0 0 0 0
2 1 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
6 5 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 5 1 0 0 0 0
8 14 1 0 0 0 0
5 4 1 0 0 0 0
S SKP 7
ID BMMCBZ2Pd057
NAME S-(4-Bromo-phenyl)-mercapto-pyruvic acid
FORMULA C9H7BrO3S
EXACTMASS 273.9299
AVERAGEMASS 275.12
SMILES OC(=O)C(=O)CSc(c1)ccc(Br)c1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C04264
M END
