CHEBI:5995 - Isochlorogenic acid b

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ChEBI Name Isochlorogenic acid b
ChEBI ID CHEBI:5995
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C25H24O12
Net Charge 0
Average Mass 516.452
Monoisotopic Mass 516.12678
InChI InChI=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
InChIKey UFCLZKMFXSILNL-PSEXTPKNSA-N
SMILES [C@@H]1([C@@H](C[C@@](C(O)=O)(O)C[C@H]1O)OC(/C=C/C=2C=C(C(O)=CC2)O)=O)OC(/C=C/C=3C=C(C(O)=CC3)O)=O
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
(via quinic acid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Isochlorogenic acid b (CHEBI:5995) is a quinic acid (CHEBI:26493)
Synonyms Sources
3,4-Dicaffeoylquinic acid KNApSAcK
Isochlorogenic acid b KEGG COMPOUND
Manual Xrefs Databases
C00002751 KNApSAcK
C10468 KEGG COMPOUND
HMDB0030705 HMDB
View more database links
Registry Number Type Source
14534-61-3 CAS Registry Number KEGG COMPOUND
Last Modified
22 June 2018