Structure Database (LMSD)

Common Name
docebenone
Systematic Name
2-(12-hydroxydodeca-5,10-diyn-1-yl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
Synonyms
  • 2,3,5-trimethyl-6-(12-hydroxy-5,10-dodecadiynyl)-1,4-benzoquinone
  • 2-(12-Hydroxy-5,10-dodecadiynyl)-3,5,6-trimethyl-p-benzoquinone
  • 2-(12-hydroxydodeca-5,10-diynyl)-3,5,6-trimethyl-1,4-benzoquinone
  • 6-(12-hydroxydodeca-5,10-diyn-1-yl)-2,3,5-trimethyl-1,4-benzoquinone
  • AA-861
  • AA861
LM ID
LMFA05000652
Formula
C21H26O3
Exact Mass
Calculate m/z
326.188195
Sum Composition
FOH 21:9;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty alcohols [FA05]

String Representations

InChiKey (Click to copy)
WDEABJKSGGRCQA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H26O3/c1-16-17(2)21(24)19(18(3)20(16)23)14-12-10-8-6-4-5-7-9-11-13-15-22/h22H,5,7-10,12,14-15H2,1-3H3
SMILES (Click to copy)
C(CCCC#CCCCC#CCO)C1=C(C)C(=O)C(C)=C(C)C1=O

Other Databases

KEGG ID
C01349
CHEBI ID
2340
PubChem CID
1967
Cayman ID
13263

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 1
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 364.75
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 3.81
Molar Refractivity 96.53

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Created at
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Updated at
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