Structure Database (LMSD)

Common Name
FAHFA 18:1(9Z)/13O(FA 18:0)
Systematic Name
13-(9Z-octadecenoyloxy)-octadecanoic acid
Synonyms
  • 13-OAHSA
LM ID
LMFA07090032
Formula
C36H68O4
Exact Mass
Calculate m/z
564.51176
Sum Composition
FAHFA 36:1;O
Abbrev Chains
FAHFA 18:1/18:0;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]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]

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)
RCTXOTTXFKSGGU-SEYXRHQNSA-N
InChi (Click to copy)
InChI=1S/C36H68O4/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-25-29-33-36(39)40-34(30-26-6-4-2)31-27-23-20-17-16-18-21-24-28-32-35(37)38/h12-13,34H,3-11,14-33H2,1-2H3,(H,37,38)/b13-12-
SMILES (Click to copy)
C(CCCCCCCCCCC(=O)O)C(OC(CCCCCCC/C=C\CCCCCCCC)=O)CCCCC

Other Databases

HMDB ID
HMDB0112145
CHEBI ID
137083
PubChem CID
126456513
Cayman ID
17112

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 0
Aromatic Rings 0
Rotatable Bonds 33
Van der Waals Molecular Volume 658.60
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 12.18
Molar Refractivity 172.41

Admin

Created at
-
Updated at
14th Jun 2023