Structure Database (LMSD)

Common Name
methyl 9,10-Epoxy-11,13-docosadiynoate
Systematic Name
methyl 9,10-Epoxy-docosa-11,13-diynoate
Synonyms
LM ID
LMFA01070038
Formula
C23H36O3
Exact Mass
Calculate m/z
360.266445
Sum Composition
FA 23:5;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]
Fatty esters [FA07]
Short fatty esters [FA0710]

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)
NFNUHDOFCNVCAD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H36O3/c1-3-4-5-6-7-8-9-10-12-15-18-21-22(26-21)19-16-13-11-14-17-20-23(24)25-2/h21-22H,3-9,11,13-14,16-17,19-20H2,1-2H3
SMILES (Click to copy)
C(C1OC1C#CC#CCCCCCCCC)CCCCCCC(OC)=O

Other Databases

CHEBI ID
186872
PubChem CID
137323804

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 1
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 407.27
Topological Polar Surface Area 38.83
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 5.99
Molar Refractivity 107.57

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Created at
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Updated at
6th Jun 2022