Structure Database (LMSD)

Common Name
13-(3,4-dimethyl-5-propylfuran-2-yl)-tridecanoic acid
Systematic Name
13-(5-propyl-3,4-dimethylfuran-2-yl)-tridecanoic acid
Synonyms
  • 13D3
  • 3,4-dimethyl-5-propyl-2-furantridecanoic acid
LM ID
LMFA01150019
Status
Active
Exact Mass
Calculate m/z
350.282095
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
IGZNOKSSNQTWMY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H38O3/c1-4-15-20-18(2)19(3)21(25-20)16-13-11-9-7-5-6-8-10-12-14-17-22(23)24/h4-17H2,1-3H3,(H,23,24)
SMILES (Click to copy)
CCCC1=C(C)C(C)=C(CCCCCCCCCCCCC(=O)O)O1

References

Reference
Furan fatty acids – Beneficial or harmful to health?
Long Xua, Andrew J. Sinclair, Muniba Faiza, Daoming Li, Xianlin Han, Huiyong Yin,
Yonghua Wang. Progress in Lipid Research, Volume 68, October 2017, pp. 119-137.

https://www.sciencedirect.com/science/article/pii/S016378271730053X

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Bos taurus (#9913)
Mammalia (#40674)
Furan fatty acids - Beneficial or harmful to health?,
Prog Lipid Res, 2017
Pubmed ID: 29051014
Oncorhynchus keta (#8018)
Actinopteri (#186623)
Furan fatty acids - Beneficial or harmful to health?,
Prog Lipid Res, 2017
Pubmed ID: 29051014

Other Databases

HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings 1
Rotatable Bonds 15
Van der Waals Molecular Volume 384.35
Topological Polar Surface Area 50.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 6.77
Molar Refractivity 104.30

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Updated at
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