Structure database (LMSD)

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LM IDLMFA01150033
Common Name11(E)-(3,4-dimethyl-5-(pent-1-en-1-yl)furan-2-yl)-undecanoic acid
Systematic Name(E)-11-(3,4-dimethyl-5-(pent-1-en-1-yl)furan-2-yl)-undecanoic acid
Synonyms3,4-dimethyl-5-((E)pent-1-en-1-yl)-2-furanundecanoic acid
Exact Mass
348.2664 (neutral)    Calculate m/z:
FormulaC22H36O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHeterocyclic fatty acids [FA0115]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
AbbrevFA 22:4;O
PubChem CID13965212
HMDB IDHMDB0112073
InChIKeyJDPJNLGDCVKZFL-NTCAYCPXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C22H36O3/c1-4-5-12-15-20-18(2)19(3)21(25-20)16-13-10-8-6-7-9-11-14-17-22(23)24/h12,15H,4-11,13-14,16-17H2,1-3H3,(H,23,24)/b15-12+
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SMILES
C(CC)/C=C/C1=C(C)C(C)=C(CCCCCCCCCCC(=O)O)O1
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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 Bonds14
 van der Waals
Molecular Volume
381.71Topological Polar
Surface Area
50.44Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP6.85Molar
Refractivity
105.02