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CHEBI:73387 - caldariellaquinone

ChEBI IDCHEBI:73387
ChEBI Namecaldariellaquinone
Stars
DefinitionA 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.
Last Modified5 June 2016
SubmitterKAX
DownloadsMolfile
FormulaC39H66O2S2
Net Charge0
Average Mass631.089
Monoisotopic Mass630.45042
SMILESCSC1=C(CCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)c2sccc2C1=O
InChIInChI=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
InChIKeyGHRWXPXOBGRSHG-UHFFFAOYSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
caldariellaquinone (CHEBI:73387) has role metabolite (CHEBI:25212)
caldariellaquinone (CHEBI:73387) is a p-quinones (CHEBI:25830)
caldariellaquinone (CHEBI:73387) is a 1-benzothiophenes (CHEBI:38836)
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
Synonym  Source
6-(3,7,11,15,19,23-hexamethyltetracosyl)-5-methylthiobenzo[b]thiophen-4,7-quinoneSUBMITTER
UniProt Name  Source
caldariellaquinoneUniProt
Manual XrefsDatabases
CPD-9612MetaCyc
Registry NumbersSources
CAS:63693-26-5ChemIDplus
Citations