Structure Database (LMSD)

Common Name
FAHFA 3:0/2O(FA 21:0)
Systematic Name
2-propanoyloxy-heneicosanoic acid
Synonyms
  • SFAHFA
  • 2propionyloxyheneicosanoic acid
LM ID
LMFA07090113
Formula
C24H46O4
Exact Mass
Calculate m/z
398.33961
Sum Composition
FAHFA 24:0;O
Abbrev Chains
FAHFA 3:0/21:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Fatty acid estolides [FA0709]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mus musculus (#10090)
Mammalia (#40674)
Identification of short-chain fatty acid esters of hydroxy fatty acids (SFAHFAs) in a murine model by nontargeted analysis using ultra-high-performance liquid chromatography/linear ion trap quadrupole-Orbitrap mass spectrometry.,
Rapid Commun Mass Spectrom, 2020
Pubmed ID: 32415683

String Representations

InChiKey (Click to copy)
XSSCHKHWCDQQDP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C24H46O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24(26)27)28-23(25)4-2/h22H,3-21H2,1-2H3,(H,26,27)
SMILES (Click to copy)
C(=O)(O)C(OC(CC)=O)CCCCCCCCCCCCCCCCCCC

Other Databases

PubChem CID
171120176

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 0
Aromatic Rings 0
Rotatable Bonds 22
Van der Waals Molecular Volume 453.64
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 7.72
Molar Refractivity 117.10

Admin

Created at
22nd May 2020
Updated at
14th Jun 2023