Mol:BMMCAS--k017
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 26 27 0 0 1 0 0 0 0 0999 V2000 | + | 26 27 0 0 1 0 0 0 0 0999 V2000 |
| − | 4.5981 3.8170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 4.5981 3.8170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 3.7321 4.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 4.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8660 3.8170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 2.8660 3.8170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 2.8660 2.8170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 2.8660 2.8170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 3.7321 2.3170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 3.7321 2.3170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 4.5981 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.5981 3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.5981 3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.4641 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4641 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5981 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5981 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.4641 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4641 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.3301 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3301 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.3301 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3301 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.4641 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4641 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5981 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5981 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.0981 4.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.0981 4.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0000 4.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 4.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0000 2.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 2.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7321 1.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 1.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.0981 2.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.0981 2.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.0981 4.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.0981 4.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.4641 1.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4641 1.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.4641 -4.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4641 -4.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7321 -3.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 -3.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8660 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 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 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 1 7 1 1 0 0 0 | + | 1 7 1 1 0 0 0 |
| − | 7 22 2 0 0 0 0 | + | 7 22 2 0 0 0 0 |
| − | 7 21 1 0 0 0 0 | + | 7 21 1 0 0 0 0 |
| − | 1 17 1 6 0 0 0 | + | 1 17 1 6 0 0 0 |
| − | 3 18 1 6 0 0 0 | + | 3 18 1 6 0 0 0 |
| − | 4 19 1 6 0 0 0 | + | 4 19 1 6 0 0 0 |
| − | 5 20 1 1 0 0 0 | + | 5 20 1 1 0 0 0 |
| − | 20 16 1 0 0 0 0 | + | 20 16 1 0 0 0 0 |
| − | 16 15 1 0 0 0 0 | + | 16 15 1 0 0 0 0 |
| − | 16 23 2 0 0 0 0 | + | 16 23 2 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 |
| − | 8 9 2 0 0 0 0 | + | 8 9 2 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 10 11 2 0 0 0 0 | + | 10 11 2 0 0 0 0 |
| − | 11 12 1 0 0 0 0 | + | 11 12 1 0 0 0 0 |
| − | 12 13 2 0 0 0 0 | + | 12 13 2 0 0 0 0 |
| − | 13 8 1 0 0 0 0 | + | 13 8 1 0 0 0 0 |
| − | 11 24 1 0 0 0 0 | + | 11 24 1 0 0 0 0 |
| − | 10 25 1 0 0 0 0 | + | 10 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | S SKP 7 | + | S SKP 7 |
| − | ID BMMCAS--k017 | + | ID BMMCAS--k017 |
| − | NAME O-Feruloyl-quinic acid | + | NAME O-Feruloyl-quinic acid |
| − | FORMULA C17H20O9 | + | FORMULA C17H20O9 |
| − | EXACTMASS 368.1107 | + | EXACTMASS 368.1107 |
| − | AVERAGEMASS 368.3352 | + | AVERAGEMASS 368.3352 |
| − | SMILES COc(c1)c(O)ccc(C=CC(=O)O[C@H](C2)[C@H](O)[C@H](O)C[C@](O)(C(O)=O)2)1 | + | SMILES COc(c1)c(O)ccc(C=CC(=O)O[C@H](C2)[C@H](O)[C@H](O)C[C@](O)(C(O)=O)2)1 |
| − | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C02572 | + | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C02572 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
26 27 0 0 1 0 0 0 0 0999 V2000
4.5981 3.8170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7321 4.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 3.8170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8660 2.8170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7321 2.3170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5981 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5981 3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0981 4.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 4.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 2.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 1.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0981 2.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0981 4.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 1.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -4.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -3.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 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
1 2 1 0 0 0 0
1 7 1 1 0 0 0
7 22 2 0 0 0 0
7 21 1 0 0 0 0
1 17 1 6 0 0 0
3 18 1 6 0 0 0
4 19 1 6 0 0 0
5 20 1 1 0 0 0
20 16 1 0 0 0 0
16 15 1 0 0 0 0
16 23 2 0 0 0 0
15 14 2 0 0 0 0
14 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 8 1 0 0 0 0
11 24 1 0 0 0 0
10 25 1 0 0 0 0
25 26 1 0 0 0 0
S SKP 7
ID BMMCAS--k017
NAME O-Feruloyl-quinic acid
FORMULA C17H20O9
EXACTMASS 368.1107
AVERAGEMASS 368.3352
SMILES COc(c1)c(O)ccc(C=CC(=O)O[C@H](C2)[C@H](O)[C@H](O)C[C@](O)(C(O)=O)2)1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C02572
M END
