Structure Database (LMSD)

O O O O O
Common Name
methyl 10-acetoxy-8,9-epoxy-2Z-decen-4,6-diynoate
Systematic Name
methyl 10-acetoxy-8,9-epoxy-2Z-decen-4,6-diynoate
Synonyms
LM ID
LMFA01070035
Formula
C13H12O5
Exact Mass
Calculate m/z
248.068475
Sum Composition
FA 13:7;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

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]

String Representations

InChiKey (Click to copy)
BNQDPVXVNJANSG-VURMDHGXSA-N
InChi (Click to copy)
InChI=1S/C13H12O5/c1-10(14)17-9-12-11(18-12)7-5-3-4-6-8-13(15)16-2/h6,8,11-12H,9H2,1-2H3/b8-6-
SMILES (Click to copy)
C(=C/C#CC#CC1OC1COC(C)=O)/C(=O)OC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Ericameria nauseosa (#71039)
Magnoliopsida (#3398)
Epoxy acetylenic lipids: their analogues and derivatives.,
Prog Lipid Res, 2014
Pubmed ID: 25193612

Other Databases

CHEBI ID
185770
PubChem CID
137323801

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 1
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 246.57
Topological Polar Surface Area 65.13
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 0.91
Molar Refractivity 63.52

Admin

Created at
-
Updated at
6th Jun 2022