Structure Database (LMSD)
Common Name
FAHFA 18:1(9Z)/5O(FA 18:0)
Systematic Name
5-(9Z-octadecenoyloxy)-octadecanoic acid
Synonyms
- 5-OAHSA
LM ID
LMFA07090025
Formula
Exact Mass
Calculate m/z
564.51176
Sum Composition
Abbrev Chains
FAHFA 18:1/18:0;O
Status
Active
3D model of FAHFA 18:1(9Z)/5O(FA 18:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
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
Other Databases
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