Structure database (LMSD)

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LM IDLMPR02010031
Common Name2-decaprenyl-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone
Systematic Name2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-
decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5-hydroxy-6-
methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
Synonyms-
Exact Mass
848.6683 (neutral)    Calculate m/z:
FormulaC58H88O4
CategoryPrenol Lipids [PR]
Main ClassQuinones and hydroquinones [PR02]
Sub ClassUbiquinones [PR0201]
PubChem CID25010754
CHEBI ID50771
InChIKeyONGWDJKIJUAIOD-AVRCVIBKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C58H88O4/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(
6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-
54-53(12)55(59)57(61)58(62-13)56(54)60/h23,25,27,29,31,33,35,37,39,41,61H,14-22,
24,26,28,30,32,34,36,38,40,42H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35
+,50-37+,51-39+,52-41+
SMILESC1(=O)C(OC)=C(O)C(=O)C(C)=C1C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=
C(/CC/C=C(/CC/C=C(/CC/C=C(/C)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms62Rings1Aromatic Rings0Rotatable Bonds30
 van der Waals
Molecular Volume
997.80Topological Polar
Surface Area
63.60Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP17.77Molar
Refractivity
270.34