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CHEBI:40407 - 2-octaprenylphenol

ChEBI IDCHEBI:40407
ChEBI Name2-octaprenylphenol
Stars
DefinitionA 2-polyprenylphenol in which the polyprenyl chain contains 8 prenyl units; major species at pH 7.3.
Secondary ChEBI IDsCHEBI:1236, CHEBI:40398
Last Modified9 March 2017
DownloadsMolfile
FormulaC46H70O
Net Charge0
Average Mass639.065
Monoisotopic Mass638.54267
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1ccccc1O
InChIInChI=1S/C46H70O/c1-37(2)19-12-20-38(3)21-13-22-39(4)23-14-24-40(5)25-15-26-41(6)27-16-28-42(7)29-17-30-43(8)31-18-32-44(9)35-36-45-33-10-11-34-46(45)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+
InChIKeyVUNQJPPPTJIREN-CMAXTTDKSA-N
Species of MetaboliteComponentSourceComments
Escherichia coli (ncbitaxon:562) - PubMed (21988831)
Roles Classification
Biological Role:
Escherichia coli metabolite  Any bacterial metabolite produced during a metabolic reaction in Escherichia coli.
ChEBI Ontology
Outgoing Relation(s)
2-octaprenylphenol (CHEBI:40407) has role Escherichia coli metabolite (CHEBI:76971)
2-octaprenylphenol (CHEBI:40407) is a 2-polyprenylphenol (CHEBI:1269)
IUPAC Name 
2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]phenol
Synonyms  Source
2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL]PHENOLPDBeChem
2-OctaprenylphenolKEGG COMPOUND
UniProt Name  Source
2-all-trans-octaprenylphenolUniProt
Manual XrefsDatabases
8PPPDBeChem
C05810KEGG COMPOUND
DB03232DrugBank