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CHEBI:232974 - 4,5-di-O-caffeoyl quinate

ChEBI IDCHEBI:232974
ChEBI Name4,5-di-O-caffeoyl quinate
Stars
ASCII Name4,5-di-O-caffeoyl quinate
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC25H23O12
Net Charge-1
Average Mass515.447
Monoisotopic Mass515.11950
SMILESO=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(C(=O)[O-])C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/p-1/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1
InChIKeyUFCLZKMFXSILNL-PSEXTPKNSA-M
ChEBI Ontology
Outgoing Relation(s)
4,5-di-O-caffeoyl quinate (CHEBI:232974) is a cyclitol carboxylic acid anion (CHEBI:36125)
4,5-di-O-caffeoyl quinate (CHEBI:232974) is conjugate base of 4,5-di-O-caffeoylquinic acid (CHEBI:141136)
Incoming Relation(s)
4,5-di-O-caffeoylquinic acid (CHEBI:141136) is conjugate acid of 4,5-di-O-caffeoyl quinate (CHEBI:232974)
UniProt Name  Source
4,5-di-O-caffeoyl quinateUniProt
Manual XrefsDatabases
CPD-27087MetaCyc
Citations