Structure database (LMSD)

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LM IDLMFA01150019
Common Name13-(3,4-dimethyl-5-propylfuran-2-yl)-tridecanoic acid
Systematic Name13-(5-propyl-3,4-dimethylfuran-2-yl)-tridecanoic acid
Synonyms13D3; 3,4-dimethyl-5-propyl-2-furantridecanoic acid
Exact Mass
350.2821 (neutral)    Calculate m/z:
FormulaC22H38O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHeterocyclic fatty acids [FA0115]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
PubChem CID71374382
HMDB IDHMDB0112078
InChIKeyIGZNOKSSNQTWMY-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H38O3/c1-4-15-20-18(2)19(3)21(25-20)16-13-11-9-7-5-6-8-10-12-14-17-2
2(23)24/h4-17H2,1-3H3,(H,23,24)
SMILESCCCC1=C(C)C(C)=C(CCCCCCCCCCCCC(=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 Atoms25Rings1Aromatic Rings1Rotatable Bonds15
 van der Waals
Molecular Volume
384.35Topological Polar
Surface Area
50.44Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP6.77Molar
Refractivity
104.30