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CHEBI:168246 - Chlorogenoquinone

ChEBI IDCHEBI:168246
ChEBI NameChlorogenoquinone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC16H16O9
Net Charge0
Average Mass352.295
Monoisotopic Mass352.07943
SMILESO=C(/C=C\C1=CC(=O)C(=O)C=C1)OC1CC(O)(C(=O)O)CC(O)C1O
InChIInChI=1S/C16H16O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,19,21,24H,6-7H2,(H,22,23)/b4-2-
InChIKeyITENTBHADJNDDH-RQOWECAXSA-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)
Chlorogenoquinone (CHEBI:168246) is a quinic acid (CHEBI:26493)
IUPAC Name 
3-[(Z)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
Manual XrefsDatabases
HMDB0029383HMDB
35032860ChemSpider