Structure Database (LMSD)
Common Name
FAHFA 16:1(9Z)/13O(FA 18:0)
Systematic Name
13-(9Z-hexadecenoyloxy)-octadecanoic acid
Synonyms
- 13-POHSA
LM ID
LMFA07090024
Formula
Exact Mass
Calculate m/z
536.48046
Sum Composition
Abbrev Chains
FAHFA 16:1/18:0;O
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of FAHFA 16:1(9Z)/13O(FA 18:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
FHXCZZFHUCAQAA-KHPPLWFESA-N
InChi (Click to copy)
InChI=1S/C34H64O4/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/h10-11,32H,3-9,12-31H2,1-2H3,(H,35,36)/b11-10-
SMILES (Click to copy)
C(CCCCCCCCCCC(=O)O)C(OC(CCCCCCC/C=C\CCCCCC)=O)CCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
38
Rings
0
Aromatic Rings
0
Rotatable Bonds
31
Van der Waals Molecular Volume
624.00
Topological Polar Surface Area
63.60
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
4
logP
11.40
Molar Refractivity
163.17
Admin
Created at
-
Updated at
14th Jun 2023