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CHEBI:168635 - Butyl 3-O-caffeoylquinate

ChEBI IDCHEBI:168635
ChEBI NameButyl 3-O-caffeoylquinate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H26O9
Net Charge0
Average Mass410.419
Monoisotopic Mass410.15768
SMILESCCCCOC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C\c2ccc(O)c(O)c2)C1
InChIInChI=1S/C20H26O9/c1-2-3-8-28-19(26)20(27)10-15(23)18(25)16(11-20)29-17(24)7-5-12-4-6-13(21)14(22)9-12/h4-7,9,15-16,18,21-23,25,27H,2-3,8,10-11H2,1H3/b7-5-
InChIKeyVNLREARKISTOAD-ALCCZGGFSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Roles Classification
Chemical Roles:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
Butyl 3-O-caffeoylquinate (CHEBI:168635) is a quinic acid (CHEBI:26493)
IUPAC Name 
butyl 3-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate
Manual XrefsDatabases
35013744ChemSpider
HMDB0034588HMDB