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CHEBI:169502 - Chloropanaxydiol

ChEBI IDCHEBI:169502
ChEBI NameChloropanaxydiol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC17H25ClO3
Net Charge0
Average Mass312.837
Monoisotopic Mass312.14922
SMILESCCCCCCCC1OC1CC#CC#CC(O)C(O)CCl
InChIInChI=1S/C17H25ClO3/c1-2-3-4-5-8-11-16-17(21-16)12-9-6-7-10-14(19)15(20)13-18/h14-17,19-20H,2-5,8,11-13H2,1H3
InChIKeyBPRJTLAULHNDLP-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Chloropanaxydiol (CHEBI:169502) is a alcohol (CHEBI:30879)
Chloropanaxydiol (CHEBI:169502) is a organochlorine compound (CHEBI:36683)
IUPAC Name 
1-chloro-8-(3-heptyloxiran-2-yl)octa-4,6-diyne-2,3-diol
Manual XrefsDatabases
115645ChemSpider
HMDB0032676HMDB
Registry NumbersSources
CAS:114687-51-3ChemIDplus