Structure Database (LMSD)

Common Name
11-(3,4-dimethyl-5-butylfuran-2-yl)-undecanoic acid
Systematic Name
11-(5-butyl-3,4-dimethylfuran-2-yl)-undecanoic acid
Synonyms
  • 11D4
  • 3,4-dimethyl-5-butyl-2-furanundecanoic acid
  • 12,15-epoxy-13,14-dimethylnonadeca-12,14-dienoic acid
LM ID
LMFA01150021
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

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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cyprinus carpio (#7962)
Actinopteri (#186623)
Identification of furan fatty acids in the lipids of common carp (Cyprinus carpio L.).,
Food Chem, 2016
Pubmed ID: 26830577

String Representations

InChiKey (Click to copy)
HHLJTVKQHLQNRZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H36O3/c1-4-5-14-19-17(2)18(3)20(24-19)15-12-10-8-6-7-9-11-13-16-21(22)23/h4-16H2,1-3H3,(H,22,23)
SMILES (Click to copy)
C(C)CCC1=C(C)C(C)=C(CCCCCCCCCCC(=O)O)O1

Other Databases

HMDB ID
HMDB0112072
CHEBI ID
197085
PubChem CID
13963852

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 1
Aromatic Rings 1
Rotatable Bonds 14
Van der Waals Molecular Volume 367.05
Topological Polar Surface Area 50.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 6.38
Molar Refractivity 99.69

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Created at
-
Updated at
28th Jan 2022