Structure Database (LMSD)

Common Name
11-(3-methyl-5-pentylfuran-2-yl)-undecanoic acid
Systematic Name
11-(5-pentyl-3-methylfuran-2-yl)-undecanoic acid
Synonyms
  • 11M5
  • MeF(11,5)
  • 3-methyl-5-pentyl-2-furanundecanoic acid
LM ID
LMFA01150013
Formula
C21H36O3
Exact Mass
Calculate m/z
336.266445
Sum Composition
FA 21:3;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Heterocyclic fatty acids [FA0115]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
QDTBMEGPXZUECM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H36O3/c1-3-4-11-14-19-17-18(2)20(24-19)15-12-9-7-5-6-8-10-13-16-21(22)23/h17H,3-16H2,1-2H3,(H,22,23)
SMILES (Click to copy)
C(CC)CCC1=CC(C)=C(CCCCCCCCCCC(=O)O)O1

References

Reference
Furan fatty acids: Occurrence, synthesis, and reactions. Are furan fatty acids responsible for the cardioprotective effects of a fish diet? Gerhard Spiteller. Lipids, Volume 40, Issue 8, August 2005. pp 755–771.

https://link.springer.com/article/10.1007/s11745-005-1438-5

Other Databases

HMDB ID
HMDB0031005
CHEBI ID
176707
PubChem CID
11056824
Cayman ID
25862

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 1
Aromatic Rings 1
Rotatable Bonds 15
Van der Waals Molecular Volume 367.05
Topological Polar Surface Area 50.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 6.46
Molar Refractivity 99.57

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Updated at
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