Mol:BMMCAS--k014
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 25 26 0 0 1 0 0 0 0 0999 V2000 | + | 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 | + | 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 0.3840 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 | + | 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 | + | 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 -0.6160 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 | + | 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 | + | 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 | + | 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 | + | 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 -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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 9.2942 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 | + | 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 | + | 11.2942 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 | + | 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 | + | 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 | + | 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 | + | 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 -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 | + | 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 6 1 0 0 0 0 |
| − | 5 4 1 0 0 0 0 | + | 5 4 1 0 0 0 0 |
| − | 4 3 1 0 0 0 0 | + | 4 3 1 0 0 0 0 |
| − | 3 2 1 0 0 0 0 | + | 3 2 1 0 0 0 0 |
| − | 2 1 1 0 0 0 0 | + | 2 1 1 0 0 0 0 |
| − | 1 6 1 0 0 0 0 | + | 1 6 1 0 0 0 0 |
| − | 4 21 1 1 0 0 0 | + | 4 21 1 1 0 0 0 |
| − | 3 20 1 1 0 0 0 | + | 3 20 1 1 0 0 0 |
| − | 1 17 1 1 0 0 0 | + | 1 17 1 1 0 0 0 |
| − | 1 7 1 6 0 0 0 | + | 1 7 1 6 0 0 0 |
| − | 7 18 2 0 0 0 0 | + | 7 18 2 0 0 0 0 |
| − | 7 19 1 0 0 0 0 | + | 7 19 1 0 0 0 0 |
| − | 5 22 1 6 0 0 0 | + | 5 22 1 6 0 0 0 |
| − | 22 16 1 0 0 0 0 | + | 22 16 1 0 0 0 0 |
| − | 16 23 2 0 0 0 0 | + | 16 23 2 0 0 0 0 |
| − | 16 15 1 0 0 0 0 | + | 16 15 1 0 0 0 0 |
| − | 15 14 2 0 0 0 0 | + | 15 14 2 0 0 0 0 |
| − | 14 8 1 0 0 0 0 | + | 14 8 1 0 0 0 0 |
| − | 12 13 2 0 0 0 0 | + | 12 13 2 0 0 0 0 |
| − | 12 11 1 0 0 0 0 | + | 12 11 1 0 0 0 0 |
| − | 11 10 2 0 0 0 0 | + | 11 10 2 0 0 0 0 |
| − | 10 9 1 0 0 0 0 | + | 10 9 1 0 0 0 0 |
| − | 9 8 2 0 0 0 0 | + | 9 8 2 0 0 0 0 |
| − | 8 13 1 0 0 0 0 | + | 8 13 1 0 0 0 0 |
| − | 10 24 1 0 0 0 0 | + | 10 24 1 0 0 0 0 |
| − | 11 25 1 0 0 0 0 | + | 11 25 1 0 0 0 0 |
| − | S SKP 7 | + | S SKP 7 |
| − | ID BMMCAS--k014 | + | ID BMMCAS--k014 |
| − | NAME Chlorogenic acid | + | NAME Chlorogenic acid |
| − | FORMULA C16H18O9 | + | FORMULA C16H18O9 |
| − | EXACTMASS 354.095 | + | EXACTMASS 354.095 |
| − | AVERAGEMASS 354.3087 | + | 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 | + | 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 | + | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00852 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
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
