CHEBI:176204 - 1,4-Di-O-caffeoylquinic acid

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ChEBI Name 1,4-Di-O-caffeoylquinic acid
ChEBI ID CHEBI:176204
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H24O12
Net Charge 0
Average Mass 516.455
Monoisotopic Mass 516.12678
InChI InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(32)36-23-19(30)11-25(24(34)35,12-20(23)31)37-22(33)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-31H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23?,25?/m1/s1
InChIKey IYXQRCXQQWUFQV-RDJMKVHDSA-N
SMILES O(C1(C[C@@H](O)C(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)[C@H](O)C1)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 1,4-Di-O-caffeoylquinic acid (CHEBI:176204) is a quinic acid (CHEBI:26493)
IUPAC Name
(3R,5R)-1,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-3,5-dihydroxycyclohexane-1-carboxylic acid
Manual Xref Database
65793557 ChemSpider
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