Structure Database (LMSD)

Common Name
3-(3,4-dimethyl-5-pentylfuran-2-yl)-propanoic acid
Systematic Name
3-(5-pentyl-3,4-dimethylfuran-2-yl)-propanoic acid
Synonyms
  • 3D5
  • 3,4-dimethyl-5-pentyl-2-furanpropanoic acid
LM ID
LMFA01150023
Formula
C14H22O3
Exact Mass
Calculate m/z
238.156895
Sum Composition
FA 14:3;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
Sarcophyton glaucum (#70919)
Anthozoa (#6101)
Furan fatty acids - Beneficial or harmful to health?,
Prog Lipid Res, 2017
Pubmed ID: 29051014

String Representations

InChiKey (Click to copy)
OSCJFAHVJDDMFL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C14H22O3/c1-4-5-6-7-12-10(2)11(3)13(17-12)8-9-14(15)16/h4-9H2,1-3H3,(H,15,16)
SMILES (Click to copy)
C(CC)CCC1=C(C)C(C)=C(CCC(=O)O)O1

Other Databases

HMDB ID
HMDB0112083
CHEBI ID
168605
PubChem CID
23425504

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 1
Aromatic Rings 1
Rotatable Bonds 7
Van der Waals Molecular Volume 245.95
Topological Polar Surface Area 50.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 3.65
Molar Refractivity 67.37

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Updated at
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