Mol:BMMCACCHk022
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
13 13 0 0 1 0 0 0 0 0999 V2000
3.7321 0.6340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8660 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7321 -1.3660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5981 -0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5981 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2321 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 6 0 0 0
2 3 1 0 0 0 0
5 13 1 1 0 0 0
3 4 1 0 0 0 0
4 12 1 6 0 0 0
4 5 1 0 0 0 0
3 11 1 6 0 0 0
5 6 1 0 0 0 0
1 7 1 1 0 0 0
6 1 1 0 0 0 0
7 9 1 0 0 0 0
1 2 1 0 0 0 0
7 8 2 0 0 0 0
S SKP 7
ID BMMCACCHk022
NAME Quinic acid
FORMULA C7H12O6
EXACTMASS 192.0633
AVERAGEMASS 192.1665
SMILES O[C@H](C1)[C@@H](O)[C@H](O)C[C@](O)1C(O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00296
M END
