Structure Database (LMSD)

Common Name
3-(3-methylfuran-2,5-diyl)-dipropionic acid
Systematic Name
3-methylfuran-(2,5-diyl)-dipropionic acid
Synonyms
  • 3-methyl-5-carboxyethyl-2-furanpropanoic acid
LM ID
LMFA01150046
Formula
C11H14O5
Exact Mass
Calculate m/z
226.084125
Sum Composition
FA 11:4;O3
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
Rattus norvegicus (#10116)
Mammalia (#40674)
Furan fatty acids - Beneficial or harmful to health?,
Prog Lipid Res, 2017
Pubmed ID: 29051014

String Representations

InChiKey (Click to copy)
LVVGOPQBDMGEIB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C11H14O5/c1-7-6-8(2-4-10(12)13)16-9(7)3-5-11(14)15/h6H,2-5H2,1H3,(H,12,13)(H,14,15)
SMILES (Click to copy)
C1(CCC(=O)O)OC(CCC(=O)O)=CC=1C

Other Databases

CHEBI ID
185436
PubChem CID
86080306

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 1
Aromatic Rings 1
Rotatable Bonds 6
Van der Waals Molecular Volume 208.99
Topological Polar Surface Area 87.74
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 1.62
Molar Refractivity 55.36

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Updated at
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