Structure Database (LMSD)

Common Name
3R-hydroxy-docosan-5S-olide
Systematic Name
3R-hydroxy-docosan-5S-olide
Synonyms
  • Tetrahydro-4R-hydroxy-6beta-heptadecyl-2H-pyran-2-one
LM ID
LMFA07040129
Formula
C22H42O3
Exact Mass
Calculate m/z
354.313395
Sum Composition
FA 22:1;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Lactones [FA0704]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Plumeria rubra (#62097)
Magnoliopsida (#3398)
Potential anti-diabetic isoprenoids and a long-chain δ-lactone from frangipani (Plumeria rubra).,
Fitoterapia, 2020
Pubmed ID: 32634455

String Representations

InChiKey (Click to copy)
JOCMRDCTSUBGEL-RTWAWAEBSA-N
InChi (Click to copy)
InChI=1S/C22H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-20(23)19-22(24)25-21/h20-21,23H,2-19H2,1H3/t20-,21+/m1/s1
SMILES (Click to copy)
O1[C@@H](CCCCCCCCCCCCCCCCC)C[C@@H](O)CC1=O

Other Databases

PubChem CID
171119051

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 400.53
Topological Polar Surface Area 48.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 6.89
Molar Refractivity 105.69

Admin

Created at
28th Aug 2020
Updated at
28th Aug 2020