Structure database (LMSD)

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LM IDLMFA01150012
Common Name11-(3,4-dimethyl-5-propylfuran-2-yl)-undecanoic acid
Systematic Name11-(5-propyl-3,4-dimethylfuran-2-yl)-undecanoic acid
Synonyms11D3
Exact Mass
322.2508 (neutral)    Calculate m/z:
FormulaC20H34O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHeterocyclic fatty acids [FA0115]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
PubChem CID13963866
HMDB IDHMDB0061647
InChIKeyHDHYFCAMRUJRJJ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H34O3/c1-4-13-18-16(2)17(3)19(23-18)14-11-9-7-5-6-8-10-12-15-20(21)22/h4-15H2,1-3H3,(H,21,22)
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SMILES
CCCC1=C(C)C(C)=C(CCCCCCCCCCC(=O)O)O1
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StatusActive
ReferencesFuran fatty acids: Occurrence, synthesis, and reactions. Are furan fatty acids responsible for the cardioprotective effects of a fish diet? Gerhard Spiteller. Lipids, Volume 40, Issue 8, August 2005. pp 755–771.

https://link.springer.com/article/10.1007/s11745-005-1438-5
Calculated physicochemical properties (?):
 Heavy Atoms23Rings1Aromatic Rings1Rotatable Bonds13
 van der Waals
Molecular Volume
349.75Topological Polar
Surface Area
50.44Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP5.99Molar
Refractivity
95.07