Structure Database (LMSD)

OH O O O
Common Name
Pantheric acid D
Systematic Name
8-methoxy-2methylene-8-oxooctanoic acid
Synonyms
LM ID
LMFA07100004
Formula
C10H16O4
Exact Mass
Calculate m/z
200.10486
Sum Composition
SFE 10:2;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)
FCDRMUCICOISTD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C10H16O4/c1-8(10(12)13)6-4-3-5-7-9(11)14-2/h1,3-7H2,2H3,(H,12,13)
SMILES (Click to copy)
C(C(=C)CCCCCC(=O)OC)(=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
170990538

Calculated Physicochemical Properties

Heavy Atoms 14
Rings
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 208.80
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 1.75
Molar Refractivity 51.88

Admin

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