CHEBI:73387 - caldariellaquinone

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ChEBI Name caldariellaquinone
ChEBI ID CHEBI:73387
Definition A 1-benzothiophene that is 1-benzothiophene-4,7-dione bearing additional methylthio and 3,7,11,15,19,23-hexamethyltetracosyl substituents at positions 5 and 6 respectively. Isolated from Caldariella acidophila.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter KAX
Supplier Information
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Formula C39H66O2S2
Net Charge 0
Average Mass 631.07000
Monoisotopic Mass 630.45042
InChI InChI=1S/C39H66O2S2/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-37(41)39-35(26-27-43-39)36(40)38(34)42-8/h26-33H,9-25H2,1-8H3
InChIKey GHRWXPXOBGRSHG-UHFFFAOYSA-N
SMILES CSC1=C(CCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)c2sccc2C1=O
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing caldariellaquinone (CHEBI:73387) has role metabolite (CHEBI:25212)
caldariellaquinone (CHEBI:73387) is a 1-benzothiophenes (CHEBI:38836)
caldariellaquinone (CHEBI:73387) is a p-quinones (CHEBI:25830)
caldariellaquinone (CHEBI:73387) is a organic sulfide (CHEBI:16385)
IUPAC Name
6-(3,7,11,15,19,23-hexamethyltetracosyl)-5-(methylsulfanyl)-1-benzothiophene-4,7-dione
Synonyms Sources
6-(3,7,11,15,19,23-hexamethyltetracosyl)-5-methylthiobenzo[b]thiophen-4,7-quinone SUBMITTER
caldariellaquinone UniProt
Manual Xref Database
CPD-9612 MetaCyc
View more database links
Registry Number Type Source
63693-26-5 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
16021 PubMed citation Europe PMC
23194730 PubMed citation Europe PMC
2512282 PubMed citation SUBMITTER
Last Modified
05 June 2016