Structure Database (LMSD)

Common Name
9,10-epoxy-11,13-docosadiynoic acid
Systematic Name
9,10-epoxy-docosa-11,13-diynoic acid
Synonyms
LM ID
LMFA01070037
Formula
C22H34O3
Exact Mass
Calculate m/z
346.250795
Sum Composition
FA 22:5;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Epoxy fatty acids [FA0107]
Unsaturated fatty acids [FA0103]

References

Reference
Epoxy Acetylenic Lipids: Their analogues and derivatives. Dmitry V. Kuklev and Valery Dembitsky. Progress in Lipid Research, Volume 56, 2014, pp. 67-91.

https://www.sciencedirect.com/science/article/pii/S0163782714000423

String Representations

InChiKey (Click to copy)
RRAFKGMABGTGAF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-11-14-17-20-21(25-20)18-15-12-10-13-16-19-22(23)24/h20-21H,2-8,10,12-13,15-16,18-19H2,1H3,(H,23,24)
SMILES (Click to copy)
C(C1OC1C#CC#CCCCCCCCC)CCCCCCC(O)=O

Other Databases

CHEBI ID
187321
PubChem CID
137323803

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 389.97
Topological Polar Surface Area 49.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.90
Molar Refractivity 103.18

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Updated at
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