Mol:BMMCBZ2Pk003
From Metabolomics.JP
(Difference between revisions)
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| − | 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 |
| − | 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 |
| − | 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 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 |
| − | 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 |
| − | 5.4641 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 5.4641 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 7.1962 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.1962 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.4641 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4641 -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 | + | 2.0000 1.5000 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 6 0 0 0 | + | 7 11 1 6 0 0 0 |
| − | 4 12 1 0 0 0 0 | + | 4 12 1 0 0 0 0 |
| − | S SKP 7 | + | S SKP 7 |
| − | ID BMMCBZ2Pk003 | + | ID BMMCBZ2Pk003 |
| − | NAME ( | + | NAME (2R) -2-Hydroxy-2- (4-hydroxyphenyl) acetic acid |
| − | FORMULA C8H8O4 | + | CAS_RN 13244-78-5 |
| − | EXACTMASS 168.0422 | + | FORMULA C8H8O4 |
| − | AVERAGEMASS 168.1467 | + | EXACTMASS 168.0422 |
| − | SMILES Oc(c1)ccc(c1)[C@@H](O)C(O)=O | + | AVERAGEMASS 168.1467 |
| − | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C05343 | + | SMILES Oc(c1)ccc(c1)[C@@H](O)C(O)=O |
| + | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C05343 | ||
M END | M END | ||
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Latest revision as of 16:01, 17 June 2010
Copyright: ARM project http://www.metabolome.jp/
12 12 0 0 1 0 0 0 0 0999 V2000
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
2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 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
4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -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
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 6 0 0 0
4 12 1 0 0 0 0
S SKP 7
ID BMMCBZ2Pk003
NAME (2R) -2-Hydroxy-2- (4-hydroxyphenyl) acetic acid
CAS_RN 13244-78-5
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+C05343
M END
