CHEBI:169502 - Chloropanaxydiol

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Chloropanaxydiol
ChEBI ID CHEBI:169502
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C17H25ClO3
Net Charge 0
Average Mass 312.830
Monoisotopic Mass 312.14922
InChI InChI=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
InChIKey BPRJTLAULHNDLP-UHFFFAOYSA-N
SMILES ClCC(O)C(O)C#CC#CCC1OC1CCCCCCC
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xrefs Databases
115645 ChemSpider
HMDB0032676 HMDB
View more database links
Registry Number Type Source
114687-51-3 CAS Registry Number ChemIDplus