Structure database (LMSD)

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LM IDLMPR02010038
Common NameSulfated Dihydromenaquinone-9
Systematic Name(2E,6E,10E,14E,18E,22E,26E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-(3-
methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)hexatriaconta-2,6,10,14,18,22,26,
34-octaenyl hydrogen sulfate
SynonymsMK-S881
Exact Mass
882.5832 (neutral)    Calculate m/z:
FormulaC56H82O6S
CategoryPrenol Lipids [PR]
Main ClassQuinones and hydroquinones [PR02]
Sub ClassUbiquinones [PR0201]
PubChem CID52929833
InChIKeyYLFBUPJPGZEDIM-HSHHTCJHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C56H82O6S/c1-42(22-14-24-44(3)26-16-28-46(5)30-18-32-48(7)34-20-36-50(9
)41-62-63(59,60)61)21-13-23-43(2)25-15-27-45(4)29-17-31-47(6)33-19-35-49(8)39-40
-52-51(10)55(57)53-37-11-12-38-54(53)56(52)58/h11-12,21,24-25,28-29,32,36-39,47H
,13-20,22-23,26-27,30-31,33-35,40-41H2,1-10H3,(H,59,60,61)/b42-21+,43-25+,44-24+
,45-29+,46-28+,48-32+,49-39+,50-36+
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)/COS(O)(=O)=O)C(=O)C2=C(C=CC=C2)C(=O)C=1C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms63Rings2Aromatic Rings1Rotatable Bonds30
 van der Waals
Molecular Volume
976.03Topological Polar
Surface Area
97.74Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
6
 logP17.97Molar
Refractivity
268.03