Structure Database (LMSD)
Common Name
FAHFA 17:0/7O(FA 18:0)
Systematic Name
7-heptadecanoyloxy-octadecanoic acid
Synonyms
- 7-HDAHSA
- 7-heptadecanoyloxystearic acid
LM ID
LMFA07090089
Formula
Exact Mass
Calculate m/z
552.51176
Sum Composition
Abbrev Chains
FAHFA 17:0/18:0;O
Status
Active
3D model of FAHFA 17:0/7O(FA 18:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
String Representations
InChiKey (Click to copy)
IFIYDYDBSNSPQB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C35H68O4/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-28-32-35(38)39-33(30-26-24-27-31-34(36)37)29-25-22-20-18-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H,36,37)
SMILES (Click to copy)
C(CCCCC(=O)O)C(OC(CCCCCCCCCCCCCCCC)=O)CCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
39
Rings
0
Aromatic Rings
0
Rotatable Bonds
33
Van der Waals Molecular Volume
643.94
Topological Polar Surface Area
63.60
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
4
logP
12.01
Molar Refractivity
167.89
Admin
Created at
9th Apr 2020
Updated at
14th Jun 2023