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CHEBI:5995 - Isochlorogenic acid b

ChEBI IDCHEBI:5995
ChEBI NameIsochlorogenic acid b
Stars
Last Modified22 June 2018
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-PSEXTPKNSA-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)
Isochlorogenic acid b (CHEBI:5995) is a quinic acid (CHEBI:26493)
Synonyms  Source
Isochlorogenic acid bKEGG COMPOUND
3,4-Dicaffeoylquinic acidKNApSAcK
Manual XrefsDatabases
C10468KEGG COMPOUND
C00002751KNApSAcK
HMDB0030705HMDB
Registry NumbersSources
CAS:14534-61-3KEGG COMPOUND