Structure database (LMSD)

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LM IDLMPR02010041
Common NameMenaquinone-9
Systematic Name2-methyl-3-((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-nonaenyl)naphthalene-1,4-dione
SynonymsMK-9
Exact Mass
784.6158 (neutral)    Calculate m/z:
FormulaC56H80O2
CategoryPrenol Lipids [PR]
Main ClassQuinones and hydroquinones [PR02]
Sub ClassUbiquinones [PR0201]
PubChem CID6289935
CHEBI ID44147
CAYMAN ID18242
InChIKeyWCRXHNIUHQUASO-UVZVDVBNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C56H80O2/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/h12-13,22,24,26,28,30,32,34,36,38-40H,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+,49-36+,50-40+
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SMILES
C1(C/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)/CC/C=C(\C)/CC/C=C(\C)/C)C(=O)C2=C(C=CC=C2)C(=O)C=1C
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms58Rings2Aromatic Rings1Rotatable Bonds26
 van der Waals
Molecular Volume
919.72Topological Polar
Surface Area
34.14Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP17.55Molar
Refractivity
255.78