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
C23H40O4
Abbrev
FOH 23:4;O3
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

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

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
Persin
HMDB ID
HMDB0041103
PubChem CID
6443027

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