Mol:BMMCBZ2Oj020
From Metabolomics.JP
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 16 16 0 0 0 0 0 0 0 0999 V2000 | + | 16 16 0 0 0 0 0 0 0 0999 V2000 |
| − | 5.4641 1.5000 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 |
| − | 4.5981 1.0000 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 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 1.5000 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 | + | 3.7321 2.5000 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 | + | 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3301 1.0000 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 -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 | + | 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.3301 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3301 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 7.1962 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.1962 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.4641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8660 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
| − | 5 4 1 0 0 0 0 | + | 5 4 1 0 0 0 0 |
| − | 4 3 2 0 0 0 0 | + | 4 3 2 0 0 0 0 |
| − | 3 2 1 0 0 0 0 | + | 3 2 1 0 0 0 0 |
| − | 2 1 2 0 0 0 0 | + | 2 1 2 0 0 0 0 |
| − | 1 6 1 0 0 0 0 | + | 1 6 1 0 0 0 0 |
| − | 7 12 1 0 0 0 0 | + | 7 12 1 0 0 0 0 |
| − | 7 13 2 0 0 0 0 | + | 7 13 2 0 0 0 0 |
| − | 1 7 1 0 0 0 0 | + | 1 7 1 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 8 14 2 0 0 0 0 | + | 8 14 2 0 0 0 0 |
| − | 2 8 1 0 0 0 0 | + | 2 8 1 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 11 15 1 0 0 0 0 | + | 11 15 1 0 0 0 0 |
| − | 11 16 2 0 0 0 0 | + | 11 16 2 0 0 0 0 |
| − | 10 11 1 0 0 0 0 | + | 10 11 1 0 0 0 0 |
| − | S SKP 7 | + | S SKP 7 |
| − | ID BMMCBZ2Oj020 | + | ID BMMCBZ2Oj020 |
| − | NAME 2- | + | NAME 2- (4-Hydroxy-4-oxobutanoyl) benzoic acid |
| − | FORMULA C11H10O5 | + | CAS_RN 27415-09-4 |
| − | EXACTMASS 222.0528 | + | FORMULA C11H10O5 |
| − | AVERAGEMASS 222.1941 | + | EXACTMASS 222.0528 |
| − | SMILES OC(=O)CCC(=O)c(c1)c(ccc1)C(O)=O | + | AVERAGEMASS 222.1941 |
| − | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C02730 | + | SMILES OC(=O)CCC(=O)c(c1)c(ccc1)C(O)=O |
| + | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C02730 | ||
M END | M END | ||
| − | |||
Latest revision as of 15:49, 17 June 2010
Copyright: ARM project http://www.metabolome.jp/
16 16 0 0 0 0 0 0 0 0999 V2000
5.4641 1.5000 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 1.5000 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
4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 1.0000 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
3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 6 2 0 0 0 0
5 4 1 0 0 0 0
4 3 2 0 0 0 0
3 2 1 0 0 0 0
2 1 2 0 0 0 0
1 6 1 0 0 0 0
7 12 1 0 0 0 0
7 13 2 0 0 0 0
1 7 1 0 0 0 0
8 9 1 0 0 0 0
8 14 2 0 0 0 0
2 8 1 0 0 0 0
9 10 1 0 0 0 0
11 15 1 0 0 0 0
11 16 2 0 0 0 0
10 11 1 0 0 0 0
S SKP 7
ID BMMCBZ2Oj020
NAME 2- (4-Hydroxy-4-oxobutanoyl) benzoic acid
CAS_RN 27415-09-4
FORMULA C11H10O5
EXACTMASS 222.0528
AVERAGEMASS 222.1941
SMILES OC(=O)CCC(=O)c(c1)c(ccc1)C(O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C02730
M END
