Structure Database (LMSD)

Common Name
Cyclopentenone acid A
Systematic Name
11-(3-oxo-1-cyclopentenyl)-undecanoic acid
Synonyms
LM ID
LMFA01140102
Formula
C16H26O3
Exact Mass
Calculate m/z
266.188195
Sum Composition
FA 16:3;O
Status
Curated
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)
RBOLVCWMVYGKDY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H26O3/c17-15-12-11-14(13-15)9-7-5-3-1-2-4-6-8-10-16(18)19/h13H,1-12H2,(H,18,19)
SMILES (Click to copy)
C(CC1=CC(=O)CC1)CCCCCCCCC(=O)O

Other Databases

PubChem CID
171119990

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 1
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 291.45
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 4.26
Molar Refractivity 76.13

Admin

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