Structure Database (LMSD)

Common Name
2-carboxyethyl-5-furanpentanoic acid
Systematic Name
5-(5-(2-carboxyethyl)furan-2-yl)pentanoic acid
Synonyms
  • 5-carboxyethyl-2-furanpentanoic acid
LM ID
LMFA01150056
Formula
C12H16O5
Exact Mass
Calculate m/z
240.099775
Sum Composition
FA 12:4;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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Bos taurus (#9913)
Mammalia (#40674)
Furancarboxylic Acids in Cattle Urine,
Helvetica quimica Acta, 1985

String Representations

InChiKey (Click to copy)
BLYHZIBKUKIQDU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H16O5/c13-11(14)4-2-1-3-9-5-6-10(17-9)7-8-12(15)16/h5-6H,1-4,7-8H2,(H,13,14)(H,15,16)
SMILES (Click to copy)
C(C(O)=O)CC1=CC=C(CCCCC(=O)O)O1

Other Databases

CHEBI ID
187095
PubChem CID
86139902

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 1
Aromatic Rings 1
Rotatable Bonds 8
Van der Waals Molecular Volume 226.29
Topological Polar Surface Area 87.74
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 2.09
Molar Refractivity 59.86

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Updated at
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