Structure Database (LMSD)

Common Name
FAHFA 18:0/9O(FA 18:0)
Systematic Name
9-octadecanoyloxy-octadecanoic acid
Synonyms
  • 9-SAHSA
LM ID
LMFA07090012
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
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

String Representations

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

Other Databases

HMDB ID
HMDB0112112
CHEBI ID
137097
PubChem CID
72190299
Cayman ID
17109

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
-
Updated at
14th Jun 2023