Structure Database (LMSD)

Systematic Name
14-oxo-12E-octadecenoic acid
Synonyms
LM ID
LMFA02000460
Formula
C18H32O3
Exact Mass
Calculate m/z
296.235146
Sum Composition
FA 18:2;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Other Octadecanoids [FA0200]
Fatty Acids and Conjugates [FA01]
Oxo fatty acids [FA0106]
Unsaturated fatty acids [FA0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Streptomyces sundarbansensis (#265730)
Actinomycetes (#1760)
Anti-inflammatory Fatty Acid Derivatives From Mangrove-derived Actinomycetes Streptomyces sp.,
Chem Biodivers, 2024
Pubmed ID: 39439174

String Representations

InChiKey (Click to copy)
RESSGZJPPMBPGH-NTCAYCPXSA-N
InChi (Click to copy)
InChI=1S/C18H32O3/c1-2-3-14-17(19)15-12-10-8-6-4-5-7-9-11-13-16-18(20)21/h12,15H,2-11,13-14,16H2,1H3,(H,20,21)/b15-12+
SMILES (Click to copy)
C(CCCCCCCCCC/C=C/C(=O)CCCC)(=O)O

Calculated Physicochemical Properties

Heavy Atoms 21
Rings
Aromatic Rings
Rotatable Bonds 15
Van der Waals Molecular Volume 338.41
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.29
Molar Refractivity 87.48

Admin

Created at
9th Dec 2024
Updated at
9th Dec 2024