Mol:BMMCACENk002
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 0.5000 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 |
| − | 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 2.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 3.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 3.7321 -1.0000 0.0000 C 0 0 1 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 |
| − | 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 |
| − | 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2 1 2 0 0 0 0 | + | 2 1 2 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
| − | 6 1 1 0 0 0 0 | + | 6 1 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 7 9 2 0 0 0 0 | + | 7 9 2 0 0 0 0 |
| − | 1 7 1 0 0 0 0 | + | 1 7 1 0 0 0 0 |
| − | 5 10 1 1 0 0 0 | + | 5 10 1 1 0 0 0 |
| − | 4 11 1 6 0 0 0 | + | 4 11 1 6 0 0 0 |
| − | 3 12 2 0 0 0 0 | + | 3 12 2 0 0 0 0 |
| − | S SKP 7 | + | S SKP 7 |
| − | ID BMMCACENk002 | + | ID BMMCACENk002 |
| − | NAME 3-Dehydro-shikimic acid | + | NAME 3-Dehydro-shikimic acid |
| − | FORMULA C7H8O5 | + | FORMULA C7H8O5 |
| − | EXACTMASS 172.0371 | + | EXACTMASS 172.0371 |
| − | AVERAGEMASS 172.1354 | + | AVERAGEMASS 172.1354 |
| − | SMILES OC(=O)C(C1)=CC(=O)[C@@H](O)[C@H](O)1 | + | SMILES OC(=O)C(C1)=CC(=O)[C@@H](O)[C@H](O)1 |
| − | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C02637 | + | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C02637 |
M END | M END | ||
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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
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
2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7321 -1.0000 0.0000 C 0 0 1 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
5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 1 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
1 7 1 0 0 0 0
5 10 1 1 0 0 0
4 11 1 6 0 0 0
3 12 2 0 0 0 0
S SKP 7
ID BMMCACENk002
NAME 3-Dehydro-shikimic acid
FORMULA C7H8O5
EXACTMASS 172.0371
AVERAGEMASS 172.1354
SMILES OC(=O)C(C1)=CC(=O)[C@@H](O)[C@H](O)1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C02637
M END
