Structure Database (LMSD)

Common Name
Phalarisin 1
Systematic Name
Octadeca-9Z,12Z-dienoyl-octadec-9Z-enoate
Synonyms
  • linoleic-oleic anhydride
  • linoleoyl-oleate
LM ID
LMFA00000052
Formula
C36H64O3
Exact Mass
Calculate m/z
544.485545
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Other Fatty Acyls [FA00]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Phalaris canariensis (#376798)
Magnoliopsida (#3398)
New acid anhydride from <i>Phalaris canariensis</i> with antimicrobial activity assessed through <i>in vitro</i> and <i>in silico</i> approaches.,
Nat Prod Res, 2024
Pubmed ID: 39397418

String Representations

InChiKey (Click to copy)
KKGQWCSLTDZZSH-LTEAFHAISA-N
InChi (Click to copy)
InChI=1S/C36H64O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20H,3-10,12,14-16,21-34H2,1-2H3/b13-11-,19-17-,20-18-
SMILES (Click to copy)
C(CCCCCCC/C=C\C/C=C\CCCCC)(=O)OC(CCCCCCC/C=C\CCCCCCCC)=O

Other Databases

PubChem CID
57504839

Calculated Physicochemical Properties

Heavy Atoms 39
Rings
Aromatic Rings
Rotatable Bonds 31
Van der Waals Molecular Volume 644.53
Topological Polar Surface Area 43.37
Hydrogen Bond Donors
Hydrogen Bond Acceptors 3
logP 11.91
Molar Refractivity 169.91

Admin

Created at
3rd Nov 2024
Updated at
3rd Nov 2024