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CHEBI:176887 - trans-4-p-coumaroylquinic acid
| Formula | C16H18O8 |
| Net Charge | 0 |
| Average Mass | 338.312 |
| Monoisotopic Mass | 338.10017 |
| SMILES | O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1O |
| InChI | InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(20)24-14-11(18)7-16(23,15(21)22)8-12(14)19/h1-6,11-12,14,17-19,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14-,16+/m1/s1 |
| InChIKey | XWRHBGVVCOSNKO-OTCYKTEZSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Juglans regia (ncbitaxon:51240) | leaf (BTO:0000713) | PubMed (29762631) |
| 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 Roles: | plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms. 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) |
| trans-4-p-coumaroylquinic acid (CHEBI:176887) has role plant metabolite (CHEBI:76924) |
| trans-4-p-coumaroylquinic acid (CHEBI:176887) is a 4-p-coumaroylquinic acid (CHEBI:1945) |
| IUPAC Name |
|---|
| (1S,3R,4S,5R)-1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid |
| Synonyms | Source |
|---|---|
| (1S,3R,4S,5R)-1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid | IUPAC |
| trans-4-O-coumaroylquinic acid | ChEBI |
| (E)-4-p-coumaroylquinic acid | ChEBI |
| trans-4-coumaroylquinic acid | ChEBI |
| trans-4-O-p-coumaroylquinic acid | ChEBI |
| Manual Xrefs | Databases |
|---|---|
| 22912791 | ChemSpider |
| Registry Numbers | Sources |
|---|---|
| CAS:1108200-72-1 | ChemIDplus |
| Citations |
|---|