Structure database (LMSD)

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LM IDLMPR02030027
Common Name2-demethylmenaquinone-8
Systematic Name2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,
10,14,18,22,26,30-octaen-1-yl]naphthalene-1,4-dione
Synonyms(all-E)-2-(3,7,11,15,19,23,27,31-octamethyl-2,6,10,14,18,22,26,30-
dotriacontaoctaenyl)-1,4-naphthalenedione; demethylmenaquinone
Exact Mass
702.5376 (neutral)    Calculate m/z:
FormulaC50H70O2
CategoryPrenol Lipids [PR]
Main ClassQuinones and hydroquinones [PR02]
Sub ClassVitamin K [PR0203]
PubChem Compound ID (CID)5376004
METABOLOMICS ID-
KEGG ID-
HMDB ID-
YMDB ID-
CHEBI ID48455
InChIKeyGDUBPWSFXUAETN-AENDIINCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C50H70O2/c1-38(2)19-12-20-39(3)21-13-22-40(4)23-14-24-41(5)25-15-26-42(
6)27-16-28-43(7)29-17-30-44(8)31-18-32-45(9)35-36-46-37-49(51)47-33-10-11-34-48(
47)50(46)52/h10-11,19,21,23,25,27,29,31,33-35,37H,12-18,20,22,24,26,28,30,32,36H
2,1-9H3/b39-21+,40-23+,41-25+,42-27+,43-29+,44-31+,45-35+
SMILESCC(C)=CCC/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/CC1=CC(=O)c2ccccc2C1=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms52Rings2Aromatic Rings1Rotatable Bonds23
 van der Waals
Molecular Volume
818.56Topological Polar
Surface Area
34.14Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP15.43Molar
Refractivity
228.17    
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