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CHEBI:18013 - 4-O-feruloyl-D-quinic acid
| Formula | C17H20O9 |
| Net Charge | 0 |
| Average Mass | 368.338 |
| Monoisotopic Mass | 368.11073 |
| SMILES | COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2O)ccc1O |
| InChI | InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,12-,15-,17+/m1/s1 |
| InChIKey | VTMFDSJJVNQXLT-KSQYBWRXSA-N |
| Roles Classification |
|---|
| Chemical Roles: | Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| Biological Role: | plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 4-O-feruloyl-D-quinic acid (CHEBI:18013) has functional parent (−)-quinic acid (CHEBI:17521) |
| 4-O-feruloyl-D-quinic acid (CHEBI:18013) has functional parent trans-ferulic acid (CHEBI:17620) |
| 4-O-feruloyl-D-quinic acid (CHEBI:18013) is a enoate ester (CHEBI:51702) |
| 4-O-feruloyl-D-quinic acid (CHEBI:18013) is a quinic acid (CHEBI:26493) |
| 4-O-feruloyl-D-quinic acid (CHEBI:18013) is conjugate acid of 4-O-feruloyl-D-quinate (CHEBI:60078) |
| Incoming Relation(s) |
| 4-O-feruloyl-D-quinate (CHEBI:60078) is conjugate base of 4-O-feruloyl-D-quinic acid (CHEBI:18013) |
| IUPAC Name |
|---|
| (1S,3R,4S,5R)-1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid |
| Synonym | Source |
|---|---|
| O-Feruloylquinate | KEGG COMPOUND |
| Manual Xrefs | Databases |
|---|---|
| C02572 | KEGG COMPOUND |
| Registry Numbers | Sources |
|---|---|
| Reaxys:2779349 | Reaxys |