Structure Database (LMSD)

Common Name
Persediene
Systematic Name
2S-hydroxy-4-oxononadeca-16E,18E-dien-1-yl acetate
Synonyms
  • (S,E)-2-hydroxy-4-oxononadeca-16,18-dien-1-yl acetate
  • pahuatin
LM ID
LMFA05000716
Formula
C21H36O4
Exact Mass
Calculate m/z
352.26136
Sum Composition
FOH 21:4;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)
IMNSNWGUJWPUOQ-FNEOHHHZSA-N
InChi (Click to copy)
InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)17-21(24)18-25-19(2)22/h3-5,21,24H,1,6-18H2,2H3/b5-4+/t21-/m0/s1
SMILES (Click to copy)
CC(=O)OC[C@@H](O)CC(=O)CCCCCCCCCCC/C=C/C=C

Other Databases

PubChem CID
171120963

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 0
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 396.46
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 5.47
Molar Refractivity 103.39

Admin

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