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CHEBI:177641 - Elsibucol

ChEBI IDCHEBI:177641
ChEBI NameElsibucol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H54O4S2
Net Charge0
Average Mass602.947
Monoisotopic Mass602.34635
SMILESCC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OCCCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C35H54O4S2/c1-31(2,3)24-18-22(19-25(29(24)38)32(4,5)6)40-35(13,14)41-23-20-26(33(7,8)9)30(27(21-23)34(10,11)12)39-17-15-16-28(36)37/h18-21,38H,15-17H2,1-14H3,(H,36,37)
InChIKeyYHFUPQNXMNMQAK-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Sus scrofa (ncbitaxon:9823) sausage (ENVO:00002166) MetaboLights (MTBLS2871)
ChEBI Ontology
Outgoing Relation(s)
Elsibucol (CHEBI:177641) is a alkylbenzene (CHEBI:38976)
IUPAC Name 
4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulanylpropan-2-ylsulanyl]phenoxy]butanoic acid
Manual XrefsDatabases
8394224ChemSpider
D06582KEGG DRUG
Registry NumbersSources
CAS:216167-95-2ChemIDplus