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CHEBI:521393 - 3,5-di-O-caffeoyl-muco-quinic acid

Default Structure
ChEBI IDCHEBI:521393
ChEBI Name3,5-di-O-caffeoyl-muco-quinic acid
Stars
ASCII Name3,5-di-O-caffeoyl-muco-quinic acid
Definitionmuco-Quinic acid in which the hydroxy functions at C-3 and C-5 have been esterified with trans-caffeic acid.
Last Modified16 January 2013
DownloadsMolfile
FormulaC25H24O12
Net Charge0
Average Mass516.455
Monoisotopic Mass516.12678
SMILESO=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
InChIInChI=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)/b7-3+,8-4+/t19-,20+,23+,25-
InChIKeyKRZBCHWVBQOTNZ-KZIMDKONSA-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)
3,5-di-O-caffeoyl-muco-quinic acid (CHEBI:521393) is a cyclitol carboxylic acid (CHEBI:36123)
IUPAC Name 
(3R,5S)-3,5-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4-dihydroxycyclohexanecarboxylic acid
Synonym  Source
3,5-di-O-caffeoyl-muco-quinic acidChEMBL
Registry NumbersSources
Beilstein:7399519Beilstein
Citations