Structure Database (LMSD)

OH O O O
Common Name
FAHFA 16:0/13O(FA 18:0)
Systematic Name
13-hexadecanoyloxy-octadecanoic acid
Synonyms
  • 13-PAHSA
LM ID
LMFA07090008
Formula
C34H66O4
Exact Mass
Calculate m/z
538.49611
Sum Composition
FAHFA 34:0;O
Abbrev Chains
FAHFA 16:0/18:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
XCOROKUALFOQRK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C34H66O4/c1-3-5-7-8-9-10-11-12-13-17-20-23-27-31-34(37)38-32(28-24-6-4-2)29-25-21-18-15-14-16-19-22-26-30-33(35)36/h32H,3-31H2,1-2H3,(H,35,36)
SMILES (Click to copy)
C(CCCCCCCCCCC(=O)O)C(OC(CCCCCCCCCCCCCCC)=O)CCCCC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Discovery of a class of endogenous mammalian lipids with anti-diabetic and anti-inflammatory effects,
Cell, 2014
Pubmed ID: 25303528

Other Databases

HMDB ID
HMDB0112121
CHEBI ID
84469
PubChem CID
86290204

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 0
Aromatic Rings 0
Rotatable Bonds 32
Van der Waals Molecular Volume 626.64
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 11.62
Molar Refractivity 163.27

Admin

Created at
-
Updated at
14th Jun 2023