Structure database (LMSD)

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LM IDLMPR02010036
Common Name3-demethylubiquinone-9
Systematic Name2-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
Synonyms3-Demethylubiquinone-9
Exact Mass
780.6057 (neutral)    Calculate m/z:
FormulaC53H80O4
CategoryPrenol Lipids [PR]
Main ClassQuinones and hydroquinones [PR02]
Sub ClassUbiquinones [PR0201]
PubChem CID11953820
KEGG IDC03226
HMDB IDHMDB0060370
CHEBI ID18238
InChIKeyYFPCPZJYSKOLNK-NSCWJZNLSA-N  Show lipids differing only in stereochemistry/bond geometry
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+
SMILESC1(C(C(OC)=C(O)C(=O)C=1C)=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/CC/C=C(\C)/C
C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/C)\C)\C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms57Rings1Aromatic Rings0Rotatable Bonds27
 van der Waals
Molecular Volume
913.94Topological Polar
Surface Area
63.60Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP16.04Molar
Refractivity
247.35