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
C34H64O4
Exact Mass
Calculate m/z
536.48046
Sum Composition
FAHFA 34:1;O
Abbrev Chains
FAHFA 16:1/18:0;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]

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

Other Databases

HMDB ID
HMDB0112139
CHEBI ID
137086
PubChem CID
126456519
Cayman ID
17111

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