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CHEBI:17947 - 3-dehydroquinic acid
| Formula | C7H10O6 |
| Net Charge | 0 |
| Average Mass | 190.151 |
| Monoisotopic Mass | 190.04774 |
| SMILES | O=C1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O |
| InChI | InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/t3-,5+,7-/m1/s1 |
| InChIKey | WVMWZWGZRAXUBK-SYTVJDICSA-N |
| Wikipedia |
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| Roles Classification |
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| Chemical Role: | Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| Biological Role: | Escherichia coli metabolite Any bacterial metabolite produced during a metabolic reaction in Escherichia coli. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 3-dehydroquinic acid (CHEBI:17947) has functional parent (−)-quinic acid (CHEBI:17521) |
| 3-dehydroquinic acid (CHEBI:17947) has role Escherichia coli metabolite (CHEBI:76971) |
| 3-dehydroquinic acid (CHEBI:17947) is a 2-hydroxy monocarboxylic acid (CHEBI:49302) |
| 3-dehydroquinic acid (CHEBI:17947) is a 4-hydroxy monocarboxylic acid (CHEBI:35970) |
| 3-dehydroquinic acid (CHEBI:17947) is a 4-oxo monocarboxylic acid (CHEBI:35950) |
| 3-dehydroquinic acid (CHEBI:17947) is a 5-hydroxy monocarboxylic acid (CHEBI:37125) |
| 3-dehydroquinic acid (CHEBI:17947) is a secondary α-hydroxy ketone (CHEBI:2468) |
| 3-dehydroquinic acid (CHEBI:17947) is conjugate acid of 3-dehydroquinate (CHEBI:32364) |
| Incoming Relation(s) |
| 3-dehydroquinate (CHEBI:32364) is conjugate base of 3-dehydroquinic acid (CHEBI:17947) |
| IUPAC Name |
|---|
| rel-(1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexanecarboxylic acid |
| Synonyms | Source |
|---|---|
| 3-Dehydroquinic acid | KEGG COMPOUND |
| 5-Dehydroquinic acid | KEGG COMPOUND |
| Manual Xrefs | Databases |
|---|---|
| 3-Dehydroquinic_acid | Wikipedia |
| C00019664 | KNApSAcK |
| C00944 | KEGG COMPOUND |
| C00944 | KEGG COMPOUND |
| DB03868 | DrugBank |
| DEHYDROQUINATE | MetaCyc |
| DQA | PDBeChem |
| HMDB0012710 | HMDB |
| Registry Numbers | Sources |
|---|---|
| Reaxys:2115114 | Reaxys |
| Citations |
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