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3-demethylubiquinone-9

Properties

Image

Occurences in reactions

MNX_ID

MNXM1375732

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

formula

C₅₃H₈₀O₄

charge

mass

781.219

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

[CH3:1][C:39]([CH3:2])=[CH:21][CH2:13][CH2:22]/[C:40]([CH3:3])=[CH:23]/[CH2:14][CH2:24]/[C:41]([CH3:4])=[CH:25]/[CH2:15][CH2:26]/[C:42]([CH3:5])=[CH:27]/[CH2:16][CH2:28]/[C:43]([CH3:6])=[CH:29]/[CH2:17][CH2:30]/[C:44]([CH3:7])=[CH:31]/[CH2:18][CH2:32]/[C:45]([CH3:8])=[CH:33]/[CH2:19][CH2:34]/[C:46]([CH3:9])=[CH:35]/[CH2:20][CH2:36]/[C:47]([CH3:10])=[CH:37]/[CH2:38][C:49]1=[C:48]([CH3:11])[C:50](=[O:54])[C:52]([OH:56])=[C:53]([O:57][CH3:12])[C:51]1=[O:55]

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
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 seedM:M_cpd02064	secondary/obsolete/fantasy identifier