Structure Database (LMSD)
Common Name
Persin
Systematic Name
1-acetoxy-2R-hydroxy-12Z,15Z-heneicosadien-4-one
Synonyms
- 1-acetoxy-2-hydroxy-heneicosa-12Z,15Z-dien-4-one
- (Z,Z)-1-(acetoxy)-2-hydroxy-12,15-heneicosadien-4-one
LM ID
LMFA05000011
Formula
Exact Mass
Calculate m/z
380.29266
Sum Composition
Status
Active
3D model of Persin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
IBDVBNUJEGRVQN-RHNLGMIQSA-N
InChi (Click to copy)
InChI=1S/C23H40O4/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/h7-8,10-11,23,26H,3-6,9,12-20H2,1-2H3/b8-7-,11-10-/t23-/m1/s1
SMILES (Click to copy)
C(C/C=C\C/C=C\CCCCC)CCCCCC(=O)C[C@@H](O)COC(=O)C
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Persea americana
(#3435)
Magnoliopsida
(#3398)
Isolation and identification of a compound from avocado (Persea americana) leaves which causes necrosis of the acinar epithelium of the lactating mammary gland and the myocardium.,
Nat Toxins, 1995
Nat Toxins, 1995
Pubmed ID:
8581318
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
27
Rings
0
Aromatic Rings
0
Rotatable Bonds
19
Van der Waals Molecular Volume
431.06
Topological Polar Surface Area
63.60
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
4
logP
6.25
Molar Refractivity
112.62
Admin
Created at
-
Updated at
17th Mar 2021