CHEBI:177641 - Elsibucol

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 Elsibucol
ChEBI ID CHEBI:177641
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C35H54O4S2
Net Charge 0
Average Mass 602.930
Monoisotopic Mass 602.34635
InChI InChI=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)
InChIKey YHFUPQNXMNMQAK-UHFFFAOYSA-N
SMILES S(C1=CC(C(C)(C)C)=C(OCCCC(O)=O)C(C(C)(C)C)=C1)C(SC2=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C2)(C)C
Metabolite of Species Details
Sus scrofa (NCBI:txid9823) Found in sausage (ENVO:00002166). See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xrefs Databases
8394224 ChemSpider
D06582 KEGG DRUG
View more database links
Registry Number Type Source
216167-95-2 CAS Registry Number ChemIDplus