Structure Database (LMSD)

Common Name
2-decaprenyl-6-methoxy-1,4-benzoquinone
Systematic Name
Synonyms
  • 2-[(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]-6-methoxycyclohexa-2,5-diene-1,4-dione
LM ID
LMPR02010033
Formula
C57H86O3
Exact Mass
Calculate m/z
818.657695
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
POYJNCVGTDCCPK-RDSVHMIISA-N
InChi (Click to copy)
InChI=1S/C57H86O3/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58)43-56(60-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+
SMILES (Click to copy)
C1(=O)C(OC)=CC(=O)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

Other Databases

HMDB ID
HMDB0060248
CHEBI ID
50773
PubChem CID
25010761

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 1
Aromatic Rings 0
Rotatable Bonds 30
Van der Waals Molecular Volume 971.71
Topological Polar Surface Area 43.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 17.49
Molar Refractivity 264.16

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Created at
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Updated at
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