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CHEBI:171852 - Squamone

ChEBI IDCHEBI:171852
ChEBI NameSquamone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H62O7
Net Charge0
Average Mass594.874
Monoisotopic Mass594.44955
SMILESCCCCCCCCCCCCC(O)C1CCC(C(O)CCCCCC(=O)CCCCC2CC(CC(C)=O)C(=O)O2)O1
InChIInChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(37)19-16-17-20-30-26-28(25-27(2)36)35(40)41-30/h28,30-34,38-39H,3-26H2,1-2H3
InChIKeyPAFMHAFYJMTISR-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
Pooled sample (NCIT:C45910) MetaboLights (MTBLS2128)
blood plasma (BTO:0000131) MetaboLights (MTBLS2128)
ChEBI Ontology
Outgoing Relation(s)
Squamone (CHEBI:171852) is a polyketide (CHEBI:26188)
IUPAC Name 
5-[11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one
Manual XrefsDatabases
HMDB0035939HMDB
LMFA05000698LIPID MAPS
115760ChemSpider
Registry NumbersSources
CAS:126655-24-1ChemIDplus