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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 4,5-di-O-caffeoylquinic acid
ChEBI ID CHEBI:141136
ChEBI ASCII Name 4,5-di-O-caffeoylquinic acid
Stars This entity has been manually annotated by a third party.
Submitter Mark Williams
Supplier Information
Download Molfile XML SDF
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-RVXRWRFUSA-N
SMILES O([C@@H]1[C@H](OC(=O)/C=C/C2=CC(O)=C(O)C=C2)C[C@](O)(C[C@H]1O)C(=O)O)C(=O)/C=C/C3=CC(O)=C(O)C=C3
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 4,5-di-O-caffeoylquinic acid (CHEBI:141136) is a quinic acid (CHEBI:26493)
Synonym Source
Isochlorogenic acid c ChEBI
Last Modified
22 June 2018