CHEBI:169847 - 3,4-Dicaffeoyl-1,5-quinolactone

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ChEBI Name 3,4-Dicaffeoyl-1,5-quinolactone
ChEBI ID CHEBI:169847
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H22O11
Net Charge 0
Average Mass 498.440
Monoisotopic Mass 498.11621
InChI InChI=1S/C25H22O11/c26-15-5-1-13(9-17(15)28)3-7-21(30)34-19-11-25(33)12-20(35-24(25)32)23(19)36-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,33H,11-12H2/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1
InChIKey ZLYIWYCHNAZAQI-PSEXTPKNSA-N
SMILES O1[C@@]2(C[C@@](O)(C[C@@H](OC(=O)/C=C/C3=CC(O)=C(O)C=C3)[C@H]2OC(=O)/C=C/C4=CC(O)=C(O)C=C4)C1=O)[H]
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 3,4-Dicaffeoyl-1,5-quinolactone (CHEBI:169847) is a hydroxycinnamic acid (CHEBI:24689)
IUPAC Name
[(1R,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Manual Xrefs Databases
30776762 ChemSpider
HMDB0029291 HMDB
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