Mol:BMMCBZ2Pk004
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 12 12 0 0 1 0 0 0 0 0999 V2000 | + | 12 12 0 0 1 0 0 0 0 0999 V2000 |
| − | 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7321 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 3.7321 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8660 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7321 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 -2.7500 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 |
| − | 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 10 2 0 0 0 0 | + | 8 10 2 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 7 11 1 1 0 0 0 | + | 7 11 1 1 0 0 0 |
| − | 4 12 1 0 0 0 0 | + | 4 12 1 0 0 0 0 |
| − | S SKP 7 | + | S SKP 7 |
| − | ID BMMCBZ2Pk004 | + | ID BMMCBZ2Pk004 |
| − | NAME (S)-4-Hydroxy-mandelic acid | + | NAME (S)-4-Hydroxy-mandelic acid |
| − | FORMULA C8H8O4 | + | FORMULA C8H8O4 |
| − | EXACTMASS 168.0422 | + | EXACTMASS 168.0422 |
| − | AVERAGEMASS 168.1467 | + | AVERAGEMASS 168.1467 |
| − | SMILES Oc(c1)ccc(c1)[C@H](O)C(O)=O | + | SMILES Oc(c1)ccc(c1)[C@H](O)C(O)=O |
| − | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C03198 | + | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C03198 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
12 12 0 0 1 0 0 0 0 0999 V2000
3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -2.7500 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
1 7 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 1 0 0 0
4 12 1 0 0 0 0
S SKP 7
ID BMMCBZ2Pk004
NAME (S)-4-Hydroxy-mandelic acid
FORMULA C8H8O4
EXACTMASS 168.0422
AVERAGEMASS 168.1467
SMILES Oc(c1)ccc(c1)[C@H](O)C(O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C03198
M END
