Structure Database (LMSD)

Common Name
2-decaprenyl-6-methoxy-3-methyl-1,4-benzoquinone
Systematic Name
3-[(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]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione
Synonyms
LM ID
LMPR02010032
Status
Active
Exact Mass
Calculate m/z
832.673345
Formula
C58H88O3
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Quinones and hydroquinones [PR02]
Ubiquinones [PR0201]

String Representations

InChiKey (Click to copy)
DLBRMPAESNEOJM-RGIWONJESA-N
InChi (Click to copy)
InChI=1S/C58H88O3/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-55-54(12)56(59)43-57(61-13)58(55)60/h23,25,27,29,31,33,35,37,39,41,43H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+,53-41+
SMILES (Click to copy)
C1(=O)C(OC)=CC(=O)C(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

References

Other Databases

HMDB ID
HMDB0060251
CHEBI ID
50772
PubChem CID
25010748

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 1
Aromatic Rings 0
Rotatable Bonds 30
Van der Waals Molecular Volume 989.01
Topological Polar Surface Area 43.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 17.88
Molar Refractivity 268.77

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Updated at
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