Structure Database (LMSD)

OH O O O
Common Name
FAHFA 18:1(9Z)/5O(FA 18:0)
Systematic Name
5-(9Z-octadecenoyloxy)-octadecanoic acid
Synonyms
  • 5-OAHSA
LM ID
LMFA07090025
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

Main

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]

String Representations

InChiKey (Click to copy)
FQZBGGYKEFIGPO-MSUUIHNZSA-N
InChi (Click to copy)
InChI=1S/C36H68O4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-33-36(39)40-34(31-29-32-35(37)38)30-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,34H,3-15,18-33H2,1-2H3,(H,37,38)/b17-16-
SMILES (Click to copy)
C(CCC(=O)O)C(OC(CCCCCCC/C=C\CCCCCCCC)=O)CCCCCCCCCCCCC

References

Other Databases

HMDB ID
HMDB0112140
CHEBI ID
137106
PubChem CID
126456528
Cayman ID
17115

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

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Created at
-
Updated at
14th Jun 2023