Structure database (LMSD)

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LM IDLMPR02010040
Common NameDihydromenaquinone-9
Systematic Name2-methyl-3-((2E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-
nonamethylhexatriaconta-2,10,14,18,22,26,30,34-octaenyl)naphthalene-1,4-dione
SynonymsMK-9(H2)
Exact Mass
786.6315 (neutral)    Calculate m/z:
FormulaC56H82O2
CategoryPrenol Lipids [PR]
Main ClassQuinones and hydroquinones [PR02]
Sub ClassUbiquinones [PR0201]
PubChem CID52929834
InChIKeySJOKRFJLUXNKIK-ISIUCFNPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C56H82O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(
6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)
53-38-12-13-39-54(53)56(52)58/h12-13,22,24,26,28,30,32,34,38-40,49H,14-21,23,25,
27,29,31,33,35-37,41H2,1-11H3/b43-24+,44-26+,45-28+,46-30+,47-32+,48-34+,50-40+
SMILESC1(C/C=C(\C)/CCCC(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=
C(\C)/CC/C=C(\C)/C)C(=O)C2=C(C=CC=C2)C(=O)C=1C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms58Rings2Aromatic Rings1Rotatable Bonds27
 van der Waals
Molecular Volume
922.36Topological Polar
Surface Area
34.14Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP17.63Molar
Refractivity
255.80