Structure database (LMSD)

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LM IDLMFA01150022
Common Name9-(3,4-dimethyl-5-butylfuran-2-yl)-nonanoic acid
Systematic Name9-(5-butyl-3,4-dimethylfuran-2-yl)-nonanoic acid
Synonyms9D4; 3,4-dimethyl-5-butyl-2-furannonanoic acid
Exact Mass
308.2351 (neutral)    Calculate m/z:
FormulaC19H32O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHeterocyclic fatty acids [FA0115]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
PubChem CID131819629
HMDB IDHMDB0112100
InChIKeyIZEBSZFMLJHHME-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C19H32O3/c1-4-5-12-17-15(2)16(3)18(22-17)13-10-8-6-7-9-11-14-19(20)21/h
4-14H2,1-3H3,(H,20,21)
SMILESC(C)CCC1=C(C)C(C)=C(CCCCCCCCC(=O)O)O1
StatusActive
ReferencesFuran 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
Calculated physicochemical properties (?):
 Heavy Atoms22Rings1Aromatic Rings1Rotatable Bonds12
 van der Waals
Molecular Volume
332.45Topological Polar
Surface Area
50.44Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP5.60Molar
Refractivity
90.45