Structure Database (LMSD)

Common Name
15-(3,4-dimethyl-5-pentylfuran-2-yl)-pentadecanoic acid
Systematic Name
15-(5-pentyl-3,4-dimethylfuran-2-yl)-pentadecanoic acid
Synonyms
  • 15D5
  • 3,4-dimethyl-5-pentyl-2-furanpentadecanoic acid
LM ID
LMFA01150031
Formula
C26H46O3
Exact Mass
Calculate m/z
406.344695
Sum Composition
FA 26:3;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
Shewanella putrefaciens (#24)
Gammaproteobacteria (#1236)
Furan fatty acids - Beneficial or harmful to health?,
Prog Lipid Res, 2017
Pubmed ID: 29051014

String Representations

InChiKey (Click to copy)
WYVWYCPRCDUPPH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C26H46O3/c1-4-5-16-19-24-22(2)23(3)25(29-24)20-17-14-12-10-8-6-7-9-11-13-15-18-21-26(27)28/h4-21H2,1-3H3,(H,27,28)
SMILES (Click to copy)
C(CC)CCC1=C(C)C(C)=C(CCCCCCCCCCCCCCC(=O)O)O1

Other Databases

HMDB ID
HMDB0112081
CHEBI ID
187706
PubChem CID
131819622

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 1
Aromatic Rings 1
Rotatable Bonds 19
Van der Waals Molecular Volume 453.55
Topological Polar Surface Area 50.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 8.33
Molar Refractivity 122.77

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Created at
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Updated at
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