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CHEBI:58417 - 3-demethylubiquinone-9(1−)

ChEBI IDCHEBI:58417
ChEBI Name3-demethylubiquinone-9(1−)
Stars
ASCII Name3-demethylubiquinone-9(1-)
DefinitionConjugate base of 3-demethylubiquinone-9.
Last Modified21 January 2015
DownloadsMolfile
FormulaC53H79O4
Net Charge-1
Average Mass780.211
Monoisotopic Mass779.59838
SMILESCOC1=C([O-])C(=O)C(C)=C(C/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)CC/C=C(\C)CCC=C(C)C)C1=O
InChIInChI=1S/C53H80O4/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)50(54)52(56)53(57-12)51(49)55/h21,23,25,27,29,31,33,35,37,56H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/p-1/b40-23+,41-25+,42-27+,43-29+,44-31+,45-33+,46-35+,47-37+
InChIKeyYFPCPZJYSKOLNK-NSCWJZNLSA-M
Roles Classification
Biological Roles:
Escherichia coli metabolite  Any bacterial metabolite produced during a metabolic reaction in Escherichia coli.
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
ChEBI Ontology
Outgoing Relation(s)
3-demethylubiquinone-9(1−) (CHEBI:58417) is a 3-demethylubiquinone(1-) (CHEBI:231825)
3-demethylubiquinone-9(1−) (CHEBI:58417) is a organic anion (CHEBI:25696)
3-demethylubiquinone-9(1−) (CHEBI:58417) is conjugate base of 3-demethylubiquinone-9 (CHEBI:18238)
Incoming Relation(s)
3-demethylubiquinone-9 (CHEBI:18238) is conjugate acid of 3-demethylubiquinone-9(1−) (CHEBI:58417)
IUPAC Name 
2-methoxy-5-methyl-4-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]-3,6-dioxocyclohexa-1,4-dien-1-olate
UniProt Name  Source
3-demethylubiquinone-9UniProt