Mol:BMMCAS--k014
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
25 26 0 0 1 0 0 0 0 0999 V2000
9.7942 0.8840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6603 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6603 -0.6160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7942 -1.1160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9282 -0.6160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9282 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2942 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2942 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5263 -1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 -2.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 -1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 6 1 0 0 0 0
5 4 1 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
2 1 1 0 0 0 0
1 6 1 0 0 0 0
4 21 1 1 0 0 0
3 20 1 1 0 0 0
1 17 1 1 0 0 0
1 7 1 6 0 0 0
7 18 2 0 0 0 0
7 19 1 0 0 0 0
5 22 1 6 0 0 0
22 16 1 0 0 0 0
16 23 2 0 0 0 0
16 15 1 0 0 0 0
15 14 2 0 0 0 0
14 8 1 0 0 0 0
12 13 2 0 0 0 0
12 11 1 0 0 0 0
11 10 2 0 0 0 0
10 9 1 0 0 0 0
9 8 2 0 0 0 0
8 13 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
S SKP 7
ID BMMCAS--k014
NAME Chlorogenic acid
FORMULA C16H18O9
EXACTMASS 354.095
AVERAGEMASS 354.3087
SMILES O=C(C=Cc(c2)cc(O)c(O)c2)O[C@H](C1)[C@H](O)[C@H](O)C[C@](O)(C(O)=O)1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00852
M END
