Structure Database (LMSD)

Common Name
Cyclopentenone acid B
Systematic Name
13-(3-oxo-1-cyclopentenyl)-4E-tridecenoic acid
Synonyms
LM ID
LMFA01140104
Status
Active
Exact Mass
Calculate m/z
292.203845
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

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

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

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