Mol:BMCCPTFO0016
From Metabolomics.JP
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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 3 0 0 0 0 0 0 0 0 0 | + | 6.3301 1.7500 0.0000 C 0 0 3 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 2 0 0 0 0 0 0 0 0 0 | + | 13.2583 -0.2500 0.0000 C 0 0 2 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 |
− | 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 |
− | 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 |
− | 2 1 2 0 0 0 0 | + | 2 1 2 0 0 0 0 |
− | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
− | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
− | 4 12 1 0 0 0 0 | + | 4 12 1 0 0 0 0 |
− | 11 1 1 0 0 0 0 | + | 11 1 1 0 0 0 0 |
− | 12 11 2 0 0 0 0 | + | 12 11 2 0 0 0 0 |
− | 12 5 1 0 0 0 0 | + | 12 5 1 0 0 0 0 |
− | 6 5 1 4 0 0 0 | + | 6 5 1 4 0 0 0 |
− | 6 7 1 0 0 0 0 | + | 6 7 1 0 0 0 0 |
− | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
− | 8 11 1 0 0 0 0 | + | 8 11 1 0 0 0 0 |
− | 2 13 1 0 0 0 0 | + | 2 13 1 0 0 0 0 |
− | 4 27 1 0 0 0 0 | + | 4 27 1 0 0 0 0 |
− | 6 9 1 0 0 0 0 | + | 6 9 1 0 0 0 0 |
− | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
− | 10 14 1 0 0 0 0 | + | 10 14 1 0 0 0 0 |
− | 14 19 2 0 0 0 0 | + | 14 19 2 0 0 0 0 |
− | 19 18 1 0 0 0 0 | + | 19 18 1 0 0 0 0 |
− | 18 17 2 0 0 0 0 | + | 18 17 2 0 0 0 0 |
− | 17 16 1 0 0 0 0 | + | 17 16 1 0 0 0 0 |
− | 16 15 2 0 0 0 0 | + | 16 15 2 0 0 0 0 |
− | 15 14 1 0 0 0 0 | + | 15 14 1 0 0 0 0 |
− | 20 17 1 0 0 0 0 | + | 20 17 1 0 0 0 0 |
− | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
− | 20 28 2 0 0 0 0 | + | 20 28 2 0 0 0 0 |
− | 23 21 1 0 0 0 0 | + | 23 21 1 0 0 0 0 |
− | 23 24 1 6 0 0 0 | + | 23 24 1 6 0 0 0 |
− | 23 22 1 0 0 0 0 | + | 23 22 1 0 0 0 0 |
− | 22 30 2 0 0 0 0 | + | 22 30 2 0 0 0 0 |
− | 22 29 1 0 0 0 0 | + | 22 29 1 0 0 0 0 |
− | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
− | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
− | 26 32 1 0 0 0 0 | + | 26 32 1 0 0 0 0 |
− | 26 31 2 0 0 0 0 | + | 26 31 2 0 0 0 0 |
− | S SKP 7 | + | S SKP 7 |
− | ID BMCCPTFO0016 | + | ID BMCCPTFO0016 |
− | NAME | + | NAME (2S) -2- [ [4- [(2-Amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl) methylamino] benzoyl] amino] pentanedioic acid |
− | FORMULA C19H23N7O6 | + | CAS_RN 135-16-0 |
− | EXACTMASS 445.1709 | + | FORMULA C19H23N7O6 |
− | AVERAGEMASS 445.4295 | + | EXACTMASS 445.1709 |
− | SMILES c(c21)(NCC(CNc(c3)ccc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2)nc(N)nc1O | + | AVERAGEMASS 445.4295 |
− | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C05237 | + | SMILES c(c21)(NCC(CNc(c3)ccc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2)nc(N)nc1O |
+ | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C05237 | ||
M END | M END | ||
− |
Latest revision as of 17:58, 11 June 2010
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 3 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 2 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 14.9904 -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 2 1 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 12 1 0 0 0 0 11 1 1 0 0 0 0 12 11 2 0 0 0 0 12 5 1 0 0 0 0 6 5 1 4 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 11 1 0 0 0 0 2 13 1 0 0 0 0 4 27 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 14 1 0 0 0 0 14 19 2 0 0 0 0 19 18 1 0 0 0 0 18 17 2 0 0 0 0 17 16 1 0 0 0 0 16 15 2 0 0 0 0 15 14 1 0 0 0 0 20 17 1 0 0 0 0 20 21 1 0 0 0 0 20 28 2 0 0 0 0 23 21 1 0 0 0 0 23 24 1 6 0 0 0 23 22 1 0 0 0 0 22 30 2 0 0 0 0 22 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 32 1 0 0 0 0 26 31 2 0 0 0 0 S SKP 7 ID BMCCPTFO0016 NAME (2S) -2- [ [4- [(2-Amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl) methylamino] benzoyl] amino] pentanedioic acid CAS_RN 135-16-0 FORMULA C19H23N7O6 EXACTMASS 445.1709 AVERAGEMASS 445.4295 SMILES c(c21)(NCC(CNc(c3)ccc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2)nc(N)nc1O KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C05237 M END