Mol:BMCCPTFO0012
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 32 34 0 0 1 0 0 0 0 0999 V2000 | + | 32 34 0 0 1 0 0 0 0 0999 V2000 |
− | 3.7321 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8660 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.4641 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4641 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.0622 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.0622 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0000 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 3.2500 0.0000 N 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 |
− | 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 |
− | 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 |
− | 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 |
− | 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 |
− | 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 |
− | 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 12.3923 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.3923 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 13.2583 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 13.2583 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 13.2583 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.2583 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 14.1244 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 14.1244 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 14.1244 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 14.1244 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 11.5263 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.5263 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 14.9904 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 14.9904 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 14.1244 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 14.1244 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 13.2583 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 13.2583 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 14.9904 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 14.9904 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
− | 3 2 1 0 0 0 0 | + | 3 2 1 0 0 0 0 |
− | 2 1 2 0 0 0 0 | + | 2 1 2 0 0 0 0 |
− | 1 11 1 0 0 0 0 | + | 1 11 1 0 0 0 0 |
− | 12 4 1 0 0 0 0 | + | 12 4 1 0 0 0 0 |
− | 14 15 2 0 0 0 0 | + | 14 15 2 0 0 0 0 |
− | 15 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
− | 16 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
− | 17 18 1 0 0 0 0 | + | 17 18 1 0 0 0 0 |
− | 18 19 2 0 0 0 0 | + | 18 19 2 0 0 0 0 |
− | 19 14 1 0 0 0 0 | + | 19 14 1 0 0 0 0 |
− | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
− | 17 20 1 0 0 0 0 | + | 17 20 1 0 0 0 0 |
− | 11 8 1 0 0 0 0 | + | 11 8 1 0 0 0 0 |
− | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
− | 8 7 2 0 0 0 0 | + | 8 7 2 0 0 0 0 |
− | 20 28 2 0 0 0 0 | + | 20 28 2 0 0 0 0 |
− | 7 6 1 0 0 0 0 | + | 7 6 1 0 0 0 0 |
− | 23 21 1 0 0 0 0 | + | 23 21 1 0 0 0 0 |
− | 6 5 2 0 0 0 0 | + | 6 5 2 0 0 0 0 |
− | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
− | 5 12 1 0 0 0 0 | + | 5 12 1 0 0 0 0 |
− | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
− | 4 27 2 0 0 0 0 | + | 4 27 2 0 0 0 0 |
− | 23 22 1 0 0 0 0 | + | 23 22 1 0 0 0 0 |
− | 2 13 1 0 0 0 0 | + | 2 13 1 0 0 0 0 |
− | 22 30 1 0 0 0 0 | + | 22 30 1 0 0 0 0 |
− | 6 9 1 0 0 0 0 | + | 6 9 1 0 0 0 0 |
− | 22 29 2 0 0 0 0 | + | 22 29 2 0 0 0 0 |
− | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
− | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
− | 26 31 1 0 0 0 0 | + | 26 31 1 0 0 0 0 |
− | 10 14 1 0 0 0 0 | + | 10 14 1 0 0 0 0 |
− | 26 32 2 0 0 0 0 | + | 26 32 2 0 0 0 0 |
− | S SKP 7 | + | S SKP 7 |
− | ID BMCCPTFO0012 | + | ID BMCCPTFO0012 |
− | NAME Folic acid | + | NAME Folic acid |
− | FORMULA C19H19N7O6 | + | FORMULA C19H19N7O6 |
− | EXACTMASS 441.1396 | + | EXACTMASS 441.1396 |
− | AVERAGEMASS 441.3977 | + | AVERAGEMASS 441.3977 |
− | SMILES c(c21)(ncc(CNc(c3)ccc(c3)C(=O)N[C@H](CCC(O)=O)C(O)=O)n2)N=C(N)NC1=O | + | SMILES c(c21)(ncc(CNc(c3)ccc(c3)C(=O)N[C@H](CCC(O)=O)C(O)=O)n2)N=C(N)NC1=O |
− | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00504 | + | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00504 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 32 34 0 0 1 0 0 0 0 0999 V2000 3.7321 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2500 0.0000 N 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 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 10.6603 0.2500 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 9.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2583 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 2 1 0 0 0 0 2 1 2 0 0 0 0 1 11 1 0 0 0 0 12 4 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 11 12 2 0 0 0 0 17 20 1 0 0 0 0 11 8 1 0 0 0 0 20 21 1 0 0 0 0 8 7 2 0 0 0 0 20 28 2 0 0 0 0 7 6 1 0 0 0 0 23 21 1 0 0 0 0 6 5 2 0 0 0 0 23 24 1 1 0 0 0 5 12 1 0 0 0 0 24 25 1 0 0 0 0 4 27 2 0 0 0 0 23 22 1 0 0 0 0 2 13 1 0 0 0 0 22 30 1 0 0 0 0 6 9 1 0 0 0 0 22 29 2 0 0 0 0 9 10 1 0 0 0 0 25 26 1 0 0 0 0 26 31 1 0 0 0 0 10 14 1 0 0 0 0 26 32 2 0 0 0 0 S SKP 7 ID BMCCPTFO0012 NAME Folic acid FORMULA C19H19N7O6 EXACTMASS 441.1396 AVERAGEMASS 441.3977 SMILES c(c21)(ncc(CNc(c3)ccc(c3)C(=O)N[C@H](CCC(O)=O)C(O)=O)n2)N=C(N)NC1=O KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00504 M END