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CHEBI:16428 - 4-coumaroylshikimic acid
| Formula | C16H16O7 |
| Net Charge | 0 |
| Average Mass | 320.297 |
| Monoisotopic Mass | 320.08960 |
| SMILES | O=C(/C=C/c1ccc(O)cc1)O[C@@H]1CC(C(=O)O)=C[C@@H](O)[C@H]1O |
| InChI | InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/b6-3+/t12-,13-,15-/m1/s1 |
| InChIKey | GVECSFFLZYNEBO-PDXJTRCTSA-N |
| Roles Classification |
|---|
| Chemical Role: | Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 4-coumaroylshikimic acid (CHEBI:16428) has functional parent shikimic acid (CHEBI:16119) |
| 4-coumaroylshikimic acid (CHEBI:16428) is a cyclohexenecarboxylic acid (CHEBI:23483) |
| 4-coumaroylshikimic acid (CHEBI:16428) is a α,β-unsaturated monocarboxylic acid (CHEBI:79020) |
| 4-coumaroylshikimic acid (CHEBI:16428) is conjugate acid of 4-coumaroylshikimate (CHEBI:57768) |
| Incoming Relation(s) |
| 4-coumaroylshikimate (CHEBI:57768) is conjugate base of 4-coumaroylshikimic acid (CHEBI:16428) |
| IUPAC Name |
|---|
| (3R,4R,5R)-3,4-dihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohex-1-ene-1-carboxylic acid |
| Synonyms | Source |
|---|---|
| 4-Coumaroylshikimate | KEGG COMPOUND |
| trans-5-O-(4-coumaroyl)shikimate | ChEBI |
| trans-5-O-(4-Coumaroyl)shikimate | KEGG COMPOUND |