Mol:BMMCHC--k009
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 11 11 0 0 1 0 0 0 0 0999 V2000 | + | 11 11 0 0 1 0 0 0 0 0999 V2000 |
| − | 3.7601 -1.1614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7601 -1.1614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5691 -0.5736 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 4.5691 -0.5736 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 4.2601 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2601 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2601 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2601 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9511 -0.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9511 -0.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.5201 -0.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.5201 -0.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.7281 0.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.7281 0.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.6791 1.0225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.6791 1.0225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.9849 1.3827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.9849 1.3827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.1569 -1.3827 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.1569 -1.3827 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0000 -0.8827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 -0.8827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 1 1 0 0 0 0 | + | 5 1 1 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
| − | 5 11 2 0 0 0 0 | + | 5 11 2 0 0 0 0 |
| − | 2 6 1 0 0 0 0 | + | 2 6 1 0 0 0 0 |
| − | 6 7 1 0 0 0 0 | + | 6 7 1 0 0 0 0 |
| − | 7 9 1 0 0 0 0 | + | 7 9 1 0 0 0 0 |
| − | 7 8 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
| − | 2 10 1 4 0 0 0 | + | 2 10 1 4 0 0 0 |
| − | S SKP 7 | + | S SKP 7 |
| − | ID BMMCHC--k009 | + | ID BMMCHC--k009 |
| − | NAME 2- | + | NAME 2- (2-Chloro-5-oxofuran-2-yl) acetic acid |
| − | FORMULA C6H5ClO4 | + | CAS_RN 958732-25-7 |
| − | EXACTMASS 175.9876 | + | FORMULA C6H5ClO4 |
| − | AVERAGEMASS 176.5542 | + | EXACTMASS 175.9876 |
| − | SMILES OC(=O)CC(Cl)(C=1)OC(=O)C1 | + | AVERAGEMASS 176.5542 |
| − | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C04522 | + | SMILES OC(=O)CC(Cl)(C=1)OC(=O)C1 |
| + | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C04522 | ||
M END | M END | ||
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Latest revision as of 17:41, 17 June 2010
Copyright: ARM project http://www.metabolome.jp/
11 11 0 0 1 0 0 0 0 0999 V2000
3.7601 -1.1614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5691 -0.5736 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
4.2601 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2601 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9511 -0.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5201 -0.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7281 0.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6791 1.0225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9849 1.3827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1569 -1.3827 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -0.8827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 5 1 0 0 0 0
5 1 1 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
5 11 2 0 0 0 0
2 6 1 0 0 0 0
6 7 1 0 0 0 0
7 9 1 0 0 0 0
7 8 2 0 0 0 0
2 10 1 4 0 0 0
S SKP 7
ID BMMCHC--k009
NAME 2- (2-Chloro-5-oxofuran-2-yl) acetic acid
CAS_RN 958732-25-7
FORMULA C6H5ClO4
EXACTMASS 175.9876
AVERAGEMASS 176.5542
SMILES OC(=O)CC(Cl)(C=1)OC(=O)C1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C04522
M END
