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
Status
Active
Exact Mass
Calculate m/z
380.29266
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

Category
Main Class
Sub Class

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
Pubmed ID: 8581318

Other Databases

Wikipedia
HMDB ID
PubChem CID

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

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Created at
-
Updated at
17th Mar 2021