Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.

Loading Pathway...

SMILES [H][C@]1(O)C(=CC=C[C@]1([H])OC(=C)C([O-])=O)C([O-])=O 1.0 937 ChemSpider SMILES NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O 1.0 5682 ChemSpider HMDB0012199 HMDB SMILES NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O SMILES OC(=O)C1=CC=CC(O)=C1O NADH Water 1.0 P15047 UniProt 439153 PubChem-compound 2-Pyrocatechuic acid SMILES O 1.0 1.0 isochorismate 1.0 Chorismate Biosynthesis SubPathway NAD C10H10O6 Chorismate 226.04774 2,3-dihydro-2,3-dihydroxybenzoate dehydrogenase 5.4.4.2 false 5.4.4.2 Chorismate → isochorismate LEFT_TO_RIGHT Reaction2453 false Water + isochorismate → (2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoate + Pyruvic acid LEFT_TO_RIGHT SubPathwayInteraction77589 SubPathway77589Reaction SubPathwayReaction 1.0 Pyruvic acid SMP0000774 SMPDB CHEBI:15846 ChEBI C3H4O3 Pyruvic acid 88.016045 11542 ChemSpider C10H8O6 isochorismate 224.03319 CHEBI:15941 ChEBI (2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoate ReactionCatalysis2392 ACTIVATION ReactionCatalysis2391 ACTIVATION Escherichia coli 1038 PubChem-compound 388299 ChemSpider Isochorismatase 7732-18-5 CAS 1.0 1.0 Chorismate SubPathwayOutput 952 ChemSpider HMDB0001487 HMDB Blue copper oxidase cueO HMDB0000397 HMDB 617-12-9 CAS SMILES O[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O O2 Oxygen 31.98983 127-17-3 CAS ReactionCatalysis2394 ACTIVATION SMILES OC1C=CC=C(C1O)C(O)=O CHEBI:16908 ChEBI SMP0000836 SMPDB Isochorismate synthase entC P0AEJ2 UniProt 1.0 CHEBI:18026 ChEBI CHEBI:17333 ChEBI 1010 ChemSpider 7782-44-7 CAS HMDB0001377 HMDB SMILES CC(=O)C(O)=O Reaction5866 false 2-Pyrocatechuic acid + Oxygen → 2-Carboxymuconate + Hydrogen Ion LEFT_TO_RIGHT 2,3-dihydro-2,3-dihydroxybenzoate dehydrogenase 8.0 CHEBI:29780 ChEBI ReactionCatalysis5832 ACTIVATION 962 PubChem-compound CPD-9517 BioCyc 2-Carboxymuconate Hydrogen Ion C00196 KEGG Compound CPD-6641 BioCyc P0ADI4 UniProt 5893 PubChem-compound 58-68-4 CAS 18 ChemSpider C00080 KEGG Compound SMILES O=O Oxygen 1.3.1.28 false 1.3.1.28 (2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoate + NAD → 2-Pyrocatechuic acid + Hydrogen Ion + NADH LEFT_TO_RIGHT HMDB0002111 HMDB CHEBI:32816 ChEBI PW000816 PathWhiz C7H8O4 (2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoate 156.04225 CHEBI:15377 ChEBI 19 PubChem-compound C00007 KEGG Compound CHEBI:15379 ChEBI CHEBI:15378 ChEBI SMILES [H+] PYRUVATE BioCyc SMILES [O-]C(=O)C=CC=C(C([O-])=O)C([O-])=O C00001 KEGG Compound C00885 KEGG Compound C00004 KEGG Compound C00003 KEGG Compound 1031 ChemSpider 2,3-dihydro-2,3-dihydroxybenzoate dehydrogenase 1.0 C04171 KEGG Compound Isochorismatase P36649 UniProt C21H28N7O14P2 NAD 664.11694 HMDB0000902 HMDB C00251 KEGG Compound C21H29N7O14P2 NADH 665.12476 H2O Water 18.010565 Isochorismate synthase entC C7H6O4 2-Pyrocatechuic acid 154.02661 NADH BioCyc 2,3-Dihydroxybenzoate Biosynthesis 562 TAXONOMY NAD BioCyc 1060 PubChem-compound H Hydrogen Ion 1.007825 977 PubChem-compound HMDB0059597 HMDB C7H3O6 2-Carboxymuconate 182.99297 PW000751 PathWhiz C00022 KEGG Compound 53-84-9 CAS Blue copper oxidase cueO 12039 PubChem-compound HMDB0000243 HMDB 25200400 PubChem-compound 303-38-8 CAS Blue copper oxidase cueO 2,3-dihydro- 2,3- dihydroxybenzoate dehydrogenase Isochorismatase Isochorismate synthase entC Chorismate 2-Pyrocatechuic acid O 2 H + 2- Carboxymuconate (2S,3S)-2,3- dihydroxy- 2,3- dihydrobenzoate NAD NADH H + H 2 O isochorismate Pyruvic acid Chorismate Biosynthesis
SMILES [H][C@]1(O)C(=CC=C[C@]1([H])OC(=C)C([O-])=O)C([O-])=O 1.0 937 ChemSpider SMILES NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O 1.0 5682 ChemSpider HMDB0012199 HMDB SMILES NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O SMILES OC(=O)C1=CC=CC(O)=C1O NADH Water 1.0 P15047 UniProt 439153 PubChem-compound 2-Pyrocatechuic acid SMILES O 1.0 1.0 isochorismate 1.0 Chorismate Biosynthesis SubPathway NAD C10H10O6 Chorismate 226.04774 2,3-dihydro-2,3-dihydroxybenzoate dehydrogenase 5.4.4.2 false 5.4.4.2 Chorismate → isochorismate LEFT_TO_RIGHT Reaction2453 false Water + isochorismate → (2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoate + Pyruvic acid LEFT_TO_RIGHT SubPathwayInteraction77589 SubPathway77589Reaction SubPathwayReaction 1.0 Pyruvic acid SMP0000774 SMPDB CHEBI:15846 ChEBI C3H4O3 Pyruvic acid 88.016045 11542 ChemSpider C10H8O6 isochorismate 224.03319 CHEBI:15941 ChEBI (2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoate ReactionCatalysis2392 ACTIVATION ReactionCatalysis2391 ACTIVATION Escherichia coli 1038 PubChem-compound 388299 ChemSpider Isochorismatase 7732-18-5 CAS 1.0 1.0 Chorismate SubPathwayOutput 952 ChemSpider HMDB0001487 HMDB Blue copper oxidase cueO HMDB0000397 HMDB 617-12-9 CAS SMILES O[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O O2 Oxygen 31.98983 127-17-3 CAS ReactionCatalysis2394 ACTIVATION SMILES OC1C=CC=C(C1O)C(O)=O CHEBI:16908 ChEBI SMP0000836 SMPDB Isochorismate synthase entC P0AEJ2 UniProt 1.0 CHEBI:18026 ChEBI CHEBI:17333 ChEBI 1010 ChemSpider 7782-44-7 CAS HMDB0001377 HMDB SMILES CC(=O)C(O)=O Reaction5866 false 2-Pyrocatechuic acid + Oxygen → 2-Carboxymuconate + Hydrogen Ion LEFT_TO_RIGHT 2,3-dihydro-2,3-dihydroxybenzoate dehydrogenase 8.0 CHEBI:29780 ChEBI ReactionCatalysis5832 ACTIVATION 962 PubChem-compound CPD-9517 BioCyc 2-Carboxymuconate Hydrogen Ion C00196 KEGG Compound CPD-6641 BioCyc P0ADI4 UniProt 5893 PubChem-compound 58-68-4 CAS 18 ChemSpider C00080 KEGG Compound SMILES O=O Oxygen 1.3.1.28 false 1.3.1.28 (2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoate + NAD → 2-Pyrocatechuic acid + Hydrogen Ion + NADH LEFT_TO_RIGHT HMDB0002111 HMDB CHEBI:32816 ChEBI PW000816 PathWhiz C7H8O4 (2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoate 156.04225 CHEBI:15377 ChEBI 19 PubChem-compound C00007 KEGG Compound CHEBI:15379 ChEBI CHEBI:15378 ChEBI SMILES [H+] PYRUVATE BioCyc SMILES [O-]C(=O)C=CC=C(C([O-])=O)C([O-])=O C00001 KEGG Compound C00885 KEGG Compound C00004 KEGG Compound C00003 KEGG Compound 1031 ChemSpider 2,3-dihydro-2,3-dihydroxybenzoate dehydrogenase 1.0 C04171 KEGG Compound Isochorismatase P36649 UniProt C21H28N7O14P2 NAD 664.11694 HMDB0000902 HMDB C00251 KEGG Compound C21H29N7O14P2 NADH 665.12476 H2O Water 18.010565 Isochorismate synthase entC C7H6O4 2-Pyrocatechuic acid 154.02661 NADH BioCyc 2,3-Dihydroxybenzoate Biosynthesis 562 TAXONOMY NAD BioCyc 1060 PubChem-compound H Hydrogen Ion 1.007825 977 PubChem-compound HMDB0059597 HMDB C7H3O6 2-Carboxymuconate 182.99297 PW000751 PathWhiz C00022 KEGG Compound 53-84-9 CAS Blue copper oxidase cueO 12039 PubChem-compound HMDB0000243 HMDB 25200400 PubChem-compound 303-38-8 CAS cueO entA entB entC Chorismate 2-Pyrocatechuic acid Oxygen Hydrogen Ion 2- Carboxymuconate (2S,3S)-2,3- dihydroxy- 2,3- dihydrobenzoate NAD NADH Hydrogen Ion Water isochorismate Pyruvic acid Chorismate Biosynthesis