CHEBI:18238 - 3-demethylubiquinone-9

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3-demethylubiquinone-9
ChEBI ID CHEBI:18238
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:11784, CHEBI:1491, CHEBI:20002
Supplier Information
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Formula C53H80O4
Net Charge 0
Average Mass 781.19990
Monoisotopic Mass 780.606
InChI InChI=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+
InChIKey YFPCPZJYSKOLNK-NSCWJZNLSA-N
SMILES COC1=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
Roles Classification
Biological Role(s): Escherichia coli metabolite
Any bacterial metabolite produced during a metabolic reaction in Escherichia coli.
(via ubiquinones )
mouse metabolite
Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
(via ubiquinones )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 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-9 KEGG COMPOUND
Database Link Database
C03226 KEGG COMPOUND
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Registry Number Type Source
2688842 Beilstein Registry Number Beilstein
Last Modified
03 June 2016