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CHEBI:231591 - 3,5-di-O-caffeoyl quinate
| Formula | C25H23O12 |
| Net Charge | -1 |
| Average Mass | 515.447 |
| Monoisotopic Mass | 515.11950 |
| 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]1O |
| InChI | InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/p-1/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1 |
| InChIKey | KRZBCHWVBQOTNZ-PSEXTPKNSA-M |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 3,5-di-O-caffeoyl quinate (CHEBI:231591) is a cyclitol carboxylic acid anion (CHEBI:36125) |
| 3,5-di-O-caffeoyl quinate (CHEBI:231591) is conjugate base of 3,5-di-O-caffeoyl quinic acid (CHEBI:65751) |
| Incoming Relation(s) |
| 3,5-di-O-caffeoyl quinic acid (CHEBI:65751) is conjugate acid of 3,5-di-O-caffeoyl quinate (CHEBI:231591) |
| UniProt Name | Source |
|---|---|
| 3,5-di-O-caffeoyl quinate | UniProt |
| Manual Xrefs | Databases |
|---|---|
| CPD-27088 | MetaCyc |