Structure Database (LMSD)

Common Name
Persin
Systematic Name
2S-hydroxy-4-oxoheneicosa-12E-en-1-yl acetate
Synonyms
  • (S,E)-2-hydroxy-4-oxoheneicosa-12-en-1-yl acetate
  • persenin
LM ID
LMFA05000720
Formula
C23H42O4
Exact Mass
Calculate m/z
382.30831
Sum Composition
FOH 23:3;O3
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty alcohols [FA05]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Persea americana (#3435)
Magnoliopsida (#3398)
A targeted metabolomics approach to characterize acetogenin profiles in avocado fruit (Persea americana Mill.),
RSC Advances, 2015

String Representations

InChiKey (Click to copy)
WIFCNYBDKJFWPO-YSESTWPTSA-N
InChi (Click to copy)
InChI=1S/C23H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h10-11,23,26H,3-9,12-20H2,1-2H3/b11-10+/t23-/m0/s1
SMILES (Click to copy)
CC(=O)OC[C@@H](O)CC(=O)CCCCCCC/C=C/CCCCCCCC

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 0
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 433.70
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 6.48
Molar Refractivity 112.72

Admin

Created at
29th Jul 2019
Updated at
29th Jul 2019