Structure Database (LMSD)

Common Name
5-(3-methyl-5-pentylfuran-2-yl)-pentanoic acid
Systematic Name
5-(5-pentyl-3-methylfuran-2-yl)-pentanoic acid
Synonyms
  • 5M5
  • 3-methyl-5-pentyl-2-furanpentanoic acid
LM ID
LMFA01150025
Status
Active
Exact Mass
Calculate m/z
252.172545
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
OVQQXXHYNCJQNP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H24O3/c1-3-4-5-8-13-11-12(2)14(18-13)9-6-7-10-15(16)17/h11H,3-10H2,1-2H3,(H,16,17)
SMILES (Click to copy)
C(CC)CCC1=CC(C)=C(CCCCC(=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
Shewanella putrefaciens (#24)
Gammaproteobacteria (#1236)
Furan fatty acids - Beneficial or harmful to health?,
Prog Lipid Res, 2017
Pubmed ID: 29051014

Other Databases

HMDB ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 1
Aromatic Rings 1
Rotatable Bonds 9
Van der Waals Molecular Volume 263.25
Topological Polar Surface Area 50.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 4.12
Molar Refractivity 71.86

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Updated at
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