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3-demethylubiquinone-9

Properties

Image

Occurences in reactions

MNX_ID

MNXM6792

	#reac
in my sandbox	0
in MNXref (generic)	3
in models (compartimentalized)	0

formula

C₅₃H₈₀O₄

charge

mass

780.60566

reference

chebi:18238

InChIKey

YFPCPZJYSKOLNK-NSCWJZNLSA-N

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+

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

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:18238 chebi:18238 lipidmaps:LMPR02010036 lipidmapsM:LMPR02010036	3-demethylubiquinone-9 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 3-Demethylubiquinone-9
kegg.compound:C03226 keggC:C03226	3-Demethylubiquinone-9
hmdb:HMDB0060370	3-Demethylubiquinone-9 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 3-demethylubiquinone-9
seed.compound:cpd02064 seedM:cpd02064	3-Demethylubiquinone-9 3dmubq9
CHEBI:58417 chebi:58417	3-demethylubiquinone-9 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 3-demethylubiquinone-9(1-)
hmdb:HMDB60370 chebi:11784 chebi:1491 chebi:20002 keggC:M_C03226 seedM:M_cpd02064	secondary/obsolete/fantasy identifier