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CHEBI:141136 - 4,5-di-O-caffeoylquinic acid

ChEBI IDCHEBI:141136
ChEBI Name4,5-di-O-caffeoylquinic acid
Stars
ASCII Name4,5-di-O-caffeoylquinic acid
Last Modified22 June 2018
Submittermwilliams
DownloadsMolfile
FormulaC25H24O12
Net Charge0
Average Mass516.455
Monoisotopic Mass516.12678
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)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
InChIKeyUFCLZKMFXSILNL-RVXRWRFUSA-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 Role:
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)
4,5-di-O-caffeoylquinic acid (CHEBI:141136) is a quinic acid (CHEBI:26493)
4,5-di-O-caffeoylquinic acid (CHEBI:141136) is conjugate acid of 4,5-di-O-caffeoyl quinate (CHEBI:232974)
Incoming Relation(s)
4,5-di-O-caffeoyl quinate (CHEBI:232974) is conjugate base of 4,5-di-O-caffeoylquinic acid (CHEBI:141136)
Synonym  Source
Isochlorogenic acid cChEBI