Structure Database (LMSD)

OH O O O
Common Name
Pantheric acid E
Systematic Name
8-ethoxy-2methylene-8-oxooctanoic acid
Synonyms
LM ID
LMFA07100005
Formula
C11H18O4
Exact Mass
Calculate m/z
214.12051
Sum Composition
SFE 11:2;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Short fatty esters [FA0710]
Fatty Acids and Conjugates [FA01]
Dicarboxylic acids [FA0117]

String Representations

InChiKey (Click to copy)
MNHXIBYXPCAIOQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C11H18O4/c1-3-15-10(12)8-6-4-5-7-9(2)11(13)14/h2-8H2,1H3,(H,13,14)
SMILES (Click to copy)
C(C(=C)CCCCCC(=O)OCC)(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Aspergillus sp. (#5065)
Eurotiomycetes (#147545)
Three new unsaturated fatty acids from marine-derived fungus Aspergillus sp. SCAU150.,
Nat Prod Res, 2022
Pubmed ID: 33764238

Other Databases

PubChem CID
170990539

Calculated Physicochemical Properties

Heavy Atoms 15
Rings
Aromatic Rings
Rotatable Bonds 9
Van der Waals Molecular Volume 226.10
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 2.43
Molar Refractivity 56.98

Admin

Created at
9th May 2023
Updated at
9th May 2023