Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR02010033
Common Name2-decaprenyl-6-methoxy-1,4-benzoquinone
Systematic Name-
Synonyms2-[(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]-6-
methoxycyclohexa-2,5-diene-1,4-dione
Exact Mass
818.6577 (neutral)    Calculate m/z:
FormulaC57H86O3
CategoryPrenol Lipids [PR]
Main ClassQuinones and hydroquinones [PR02]
Sub ClassUbiquinones [PR0201]
PubChem CID25010761
HMDB IDHMDB0060248
CHEBI ID50773
InChIKeyPOYJNCVGTDCCPK-RDSVHMIISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C57H86O3/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(
6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-
54-42-55(58)43-56(60-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43H,13-21,23,
25,27,29,31,33,35,37,39,41H2,1-12H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,5
1-36+,52-38+,53-40+
SMILESC1(=O)C(OC)=CC(=O)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 Atoms60Rings1Aromatic Rings0Rotatable Bonds30
 van der Waals
Molecular Volume
971.71Topological Polar
Surface Area
43.37Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
3
 logP17.49Molar
Refractivity
264.16