Structure Database (LMSD)

Common Name
Cyclopentenone acid B
Systematic Name
13-(3-oxo-1-cyclopentenyl)-4E-tridecenoic acid
Synonyms
LM ID
LMFA01140104
Formula
C18H28O3
Exact Mass
Calculate m/z
292.203845
Sum Composition
FA 18:4;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]
Carbocyclic fatty acids [FA0114]
Unsaturated fatty acids [FA0103]
Oxo fatty acids [FA0106]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Hydnocarpus anthelminthicus (#467743)
Magnoliopsida (#3398)
Five new cyclopentenyl fatty acid derivatives from the seeds of Hydnocarpus anthelminthica.,
J Asian Nat Prod Res, 2022
Pubmed ID: 35142236

String Representations

InChiKey (Click to copy)
NLABPELXBSHGRI-SOFGYWHQSA-N
InChi (Click to copy)
InChI=1S/C18H28O3/c19-17-14-13-16(15-17)11-9-7-5-3-1-2-4-6-8-10-12-18(20)21/h6,8,15H,1-5,7,9-14H2,(H,20,21)/b8-6+
SMILES (Click to copy)
C(CC/C=C/CCC(=O)O)CCCCCC1=CC(=O)CC1

Other Databases

PubChem CID
171119991

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 1
Aromatic Rings
Rotatable Bonds 12
Van der Waals Molecular Volume 323.41
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 4.82
Molar Refractivity 85.27

Admin

Created at
5th Mar 2022
Updated at
5th Mar 2022