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CHEBI:175265 - 3-Caffeoyl-1,5-quinolactone

ChEBI IDCHEBI:175265
ChEBI Name3-Caffeoyl-1,5-quinolactone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC16H16O8
Net Charge0
Average Mass336.296
Monoisotopic Mass336.08452
SMILES[H][C@@]12C[C@@](O)(C[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]1O)C(=O)O2
InChIInChI=1S/C16H16O8/c17-9-3-1-8(5-10(9)18)2-4-13(19)23-11-6-16(22)7-12(14(11)20)24-15(16)21/h1-5,11-12,14,17-18,20,22H,6-7H2/b4-2+/t11-,12-,14-,16+/m1/s1
InChIKeyFXXATDNXMJKMSF-JUHZACGLSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3-Caffeoyl-1,5-quinolactone (CHEBI:175265) is a hydroxycinnamic acid (CHEBI:24689)
IUPAC Name 
[(1R,3R,4R,5R)-1,4-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Manual XrefsDatabases
30776761ChemSpider
HMDB0029287HMDB