Mol:BMMCBZ2Pd045
From Metabolomics.JP
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 22 22 0 0 0 0 0 0 0 0999 V2000 | + | 22 22 0 0 0 0 0 0 0 0999 V2000 |
| − | 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 10.6603 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.6603 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5981 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 7.1962 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.1962 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 7.1962 1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.1962 1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8.9282 1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.9282 1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 11.5263 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.5263 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 8 20 1 0 0 0 0 | + | 8 20 1 0 0 0 0 |
| − | 14 9 1 0 0 0 0 | + | 14 9 1 0 0 0 0 |
| − | 12 22 1 0 0 0 0 | + | 12 22 1 0 0 0 0 |
| − | 9 10 2 0 0 0 0 | + | 9 10 2 0 0 0 0 |
| − | 6 5 1 0 0 0 0 | + | 6 5 1 0 0 0 0 |
| − | 10 11 1 0 0 0 0 | + | 10 11 1 0 0 0 0 |
| − | 6 19 2 0 0 0 0 | + | 6 19 2 0 0 0 0 |
| − | 5 4 2 0 0 0 0 | + | 5 4 2 0 0 0 0 |
| − | 9 7 1 0 0 0 0 | + | 9 7 1 0 0 0 0 |
| − | 4 3 1 0 0 0 0 | + | 4 3 1 0 0 0 0 |
| − | 7 6 1 0 0 0 0 | + | 7 6 1 0 0 0 0 |
| − | 3 2 2 0 0 0 0 | + | 3 2 2 0 0 0 0 |
| − | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 7 8 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
| − | 2 1 1 0 0 0 0 | + | 2 1 1 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 13 1 0 0 0 0 |
| − | 2 17 1 0 0 0 0 | + | 2 17 1 0 0 0 0 |
| − | 8 21 1 0 0 0 0 | + | 8 21 1 0 0 0 0 |
| − | 1 16 1 0 0 0 0 | + | 1 16 1 0 0 0 0 |
| − | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
| − | 1 15 2 0 0 0 0 | + | 1 15 2 0 0 0 0 |
| − | S SKP 7 | + | S SKP 7 |
| − | ID BMMCBZ2Pd045 | + | ID BMMCBZ2Pd045 |
| − | NAME 6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E-trienoic acid | + | NAME 6-Oxo-2-hydroxy-7- (4'-chlorophenyl) -3,8,8-trichloroocta- (2E,4E,7E) -trienoic acid |
| − | FORMULA C14H8Cl4O4 | + | CAS_RN 209783-08-4 |
| − | EXACTMASS 379.9176 | + | FORMULA C14H8Cl4O4 |
| − | AVERAGEMASS 382.0217 | + | EXACTMASS 379.9176 |
| − | SMILES OC(=O)C(O)=C(Cl)C=CC(=O)C(=C(Cl)Cl)c(c1)ccc(Cl)c1 | + | AVERAGEMASS 382.0217 |
| − | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C06645 | + | SMILES OC(=O)C(O)=C(Cl)C=CC(=O)C(=C(Cl)Cl)c(c1)ccc(Cl)c1 |
| + | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C06645 | ||
M END | M END | ||
| − | |||
Latest revision as of 15:59, 17 June 2010
Copyright: ARM project http://www.metabolome.jp/
22 22 0 0 0 0 0 0 0 0999 V2000
2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6603 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
11.5263 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8 20 1 0 0 0 0
14 9 1 0 0 0 0
12 22 1 0 0 0 0
9 10 2 0 0 0 0
6 5 1 0 0 0 0
10 11 1 0 0 0 0
6 19 2 0 0 0 0
5 4 2 0 0 0 0
9 7 1 0 0 0 0
4 3 1 0 0 0 0
7 6 1 0 0 0 0
3 2 2 0 0 0 0
11 12 2 0 0 0 0
3 18 1 0 0 0 0
7 8 2 0 0 0 0
2 1 1 0 0 0 0
12 13 1 0 0 0 0
2 17 1 0 0 0 0
8 21 1 0 0 0 0
1 16 1 0 0 0 0
13 14 2 0 0 0 0
1 15 2 0 0 0 0
S SKP 7
ID BMMCBZ2Pd045
NAME 6-Oxo-2-hydroxy-7- (4'-chlorophenyl) -3,8,8-trichloroocta- (2E,4E,7E) -trienoic acid
CAS_RN 209783-08-4
FORMULA C14H8Cl4O4
EXACTMASS 379.9176
AVERAGEMASS 382.0217
SMILES OC(=O)C(O)=C(Cl)C=CC(=O)C(=C(Cl)Cl)c(c1)ccc(Cl)c1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C06645
M END
