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CHEBI:233499 - 3,4,5-tri-(E)-caffeoylquinic acid
| Formula | C34H30O15 |
| Net Charge | 0 |
| Average Mass | 678.599 |
| Monoisotopic Mass | 678.15847 |
| SMILES | O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1 |
| InChI | InChI=1S/C34H30O15/c35-21-7-1-18(13-24(21)38)4-10-29(41)47-27-16-34(46,33(44)45)17-28(48-30(42)11-5-19-2-8-22(36)25(39)14-19)32(27)49-31(43)12-6-20-3-9-23(37)26(40)15-20/h1-15,27-28,32,35-40,46H,16-17H2,(H,44,45)/b10-4+,11-5+,12-6+/t27-,28-,32-,34+/m1/s1 |
| InChIKey | OAFXTKGAKYAFSI-YOWOTECTSA-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 Roles: | antiviral agent A substance that destroys or inhibits replication of viruses. anti-HIV agent An antiviral agent that destroys or inhibits the replication of the human immunodeficiency virus. |
| Applications: | nootropic agent Any compound that improves mental functions such as cognition, memory, intelligence, motivation, attention, and concentration. anti-inflammatory agent Any compound that has anti-inflammatory effects. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 3,4,5-tri-(E)-caffeoylquinic acid (CHEBI:233499) is a 3,4,5-tricaffeoylquinic acid (CHEBI:233498) |
| IUPAC Name |
|---|
| (1S,3R,4S,5R)-3,4,5-tris{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1-hydroxycyclohexanecarboxylic acid |
| Synonyms | Source |
|---|---|
| (1α,3R,4α,5R)-3,4,5-Tris[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1-hydroxycyclohexanecarboxylic acid | ChEBI |
| (E)-3,4,5-tricaffeoylquinic acid | ChEBI |
| 3,4,5-tri-trans-caffeoylquinic acid | ChEBI |
| Registry Numbers | Sources |
|---|---|
| CAS:86632-03-3 | ChEBI |