Structure Database (LMSD)

Common Name
11(E)-(3,4-dimethyl-5-(pent-1-en-1-yl)furan-2-yl)-undecanoic acid
Systematic Name
(E)-11-(3,4-dimethyl-5-(pent-1-en-1-yl)furan-2-yl)-undecanoic acid
Synonyms
  • 3,4-dimethyl-5-((E)pent-1-en-1-yl)-2-furanundecanoic acid
LM ID
LMFA01150033
Formula
C22H36O3
Exact Mass
Calculate m/z
348.266445
Sum Composition
FA 22:4;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
Merluccius merluccius (#8063)
Actinopteri (#186623)
Furan fatty acids - Beneficial or harmful to health?,
Prog Lipid Res, 2017
Pubmed ID: 29051014
Olea europaea (#4146)
Magnoliopsida (#3398)
Furan fatty acids - Beneficial or harmful to health?,
Prog Lipid Res, 2017
Pubmed ID: 29051014

String Representations

InChiKey (Click to copy)
JDPJNLGDCVKZFL-NTCAYCPXSA-N
InChi (Click to copy)
InChI=1S/C22H36O3/c1-4-5-12-15-20-18(2)19(3)21(25-20)16-13-10-8-6-7-9-11-14-17-22(23)24/h12,15H,4-11,13-14,16-17H2,1-3H3,(H,23,24)/b15-12+
SMILES (Click to copy)
C(CC)/C=C/C1=C(C)C(C)=C(CCCCCCCCCCC(=O)O)O1

Other Databases

HMDB ID
HMDB0112073
CHEBI ID
187579
PubChem CID
13965212

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings 1
Rotatable Bonds 14
Van der Waals Molecular Volume 381.71
Topological Polar Surface Area 50.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 6.85
Molar Refractivity 105.02

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Created at
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Updated at
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