Structure database (LMSD)

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LM IDLMFA01150058
Common Name3-methyl-5-pentyl-2-furanoctanoic acid
Systematic Name8-(3-methyl-5-pentylfuran-2-yl)octanoic acid
SynonymsMeF(9,5)
Exact Mass
294.2195 (neutral)    Calculate m/z:
FormulaC18H30O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHeterocyclic fatty acids [FA0115]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
AbbrevFA 18:3;O
PubChem CID134812139
InChIKeyGJOKICFSPOJZMU-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H30O3/c1-3-4-8-11-16-14-15(2)17(21-16)12-9-6-5-7-10-13-18(19)20/h14H,3-13H2,1-2H3,(H,19,20)
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SMILES
C(CCC)CC1=CC(C)=C(CCCCCCCC(=O)O)O1
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StatusActive
ReferencesCatabolism of fish furan fatty acids to urofuran acids in the rat. Biochimica et Biophysica Acta (BBA). Lipids and Lipid Metabolism. D. M. Sand, H. Schlenka, H.Thoma and G. Spiteller. Volume 751, Issue 3, May 1983, Pages 455-461.
https://www.sciencedirect.com/science/article/pii/0005276083903065?via%3Dihub
Calculated physicochemical properties (?):
 Heavy Atoms21Rings1Aromatic Rings1Rotatable Bonds12
 van der Waals
Molecular Volume
315.15Topological Polar
Surface Area
50.44Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP5.29Molar
Refractivity
85.72