Structure Database (LMSD)

Common Name
FAHFA 18:0/3O(FA 18:0)
Systematic Name
3-octadecanoyloxy-octadecanoic acid
Synonyms
  • 3-SAHSA
  • 3-Stearoyloxystearic Acid
LM ID
LMFA07090069
Formula
C36H70O4
Exact Mass
Calculate m/z
566.52741
Sum Composition
FAHFA 36:0;O
Abbrev Chains
FAHFA 18:0/18:0;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)
FAHFA footprint in the visceral fat of mice across their lifespan.,
Biochim Biophys Acta Mol Cell Biol Lipids, 2020
Pubmed ID: 31988049

String Representations

InChiKey (Click to copy)
BVBBUHHIUXRYAJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C36H70O4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(39)40-34(33-35(37)38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h34H,3-33H2,1-2H3,(H,37,38)
SMILES (Click to copy)
C(C(=O)O)C(OC(CCCCCCCCCCCCCCCCC)=O)CCCCCCCCCCCCCCC

Other Databases

PubChem CID
72764065

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 0
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 661.24
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 12.40
Molar Refractivity 172.50

Admin

Created at
9th Apr 2020
Updated at
14th Jun 2023