Structure database (LMSD)

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LM IDLMPR02010032
Common Name2-decaprenyl-6-methoxy-3-methyl-1,4-benzoquinone
Systematic Name3-[(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-methoxy-2-
methylcyclohexa-2,5-diene-1,4-dione
Synonyms-
Exact Mass
832.6733 (neutral)    Calculate m/z:
FormulaC58H88O3
CategoryPrenol Lipids [PR]
Main ClassQuinones and hydroquinones [PR02]
Sub ClassUbiquinones [PR0201]
PubChem CID25010748
HMDB IDHMDB0060251
CHEBI ID50772
InChIKeyDLBRMPAESNEOJM-RGIWONJESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C58H88O3/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(
6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-
55-54(12)56(59)43-57(61-13)58(55)60/h23,25,27,29,31,33,35,37,39,41,43H,14-22,24,
26,28,30,32,34,36,38,40,42H2,1-13H3/b45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,5
1-37+,52-39+,53-41+
SMILESC1(=O)C(OC)=CC(=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 Atoms61Rings1Aromatic Rings0Rotatable Bonds30
 van der Waals
Molecular Volume
989.01Topological Polar
Surface Area
43.37Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
3
 logP17.88Molar
Refractivity
268.77