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CHEBI:18238 - 3-demethylubiquinone-9

ChEBI IDCHEBI:18238
ChEBI Name3-demethylubiquinone-9
Stars
Secondary ChEBI IDsCHEBI:1491, CHEBI:11784, CHEBI:20002
Last Modified3 June 2016
DownloadsMolfile
FormulaC53H80O4
Net Charge0
Average Mass781.219
Monoisotopic Mass780.60566
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/b40-23+,41-25+,42-27+,43-29+,44-31+,45-33+,46-35+,47-37+
InChIKeyYFPCPZJYSKOLNK-NSCWJZNLSA-N
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 (CHEBI:18238) is a monohydroxy-1,4-benzoquinones (CHEBI:67273)
3-demethylubiquinone-9 (CHEBI:18238) is a ubiquinones (CHEBI:16389)
3-demethylubiquinone-9 (CHEBI:18238) is conjugate acid of 3-demethylubiquinone-9(1−) (CHEBI:58417)
Incoming Relation(s)
3-demethylubiquinone-9(1−) (CHEBI:58417) is conjugate base of 3-demethylubiquinone-9 (CHEBI:18238)
IUPAC Name 
2-hydroxy-3-methoxy-6-methyl-5-[(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]cyclohexa-2,5-diene-1,4-dione
Synonym  Source
3-Demethylubiquinone-9KEGG COMPOUND
Manual XrefsDatabases
C03226KEGG COMPOUND
Registry NumbersSources
Beilstein:2688842Beilstein