In-Silico Structure Database (LMISSD)

Common Name
FAHFA 18:1(9Z)/12O(FA 18:0)
Systematic Name
12-(9Z-octadecenoyloxy)-octadecanoic acid
LM ID
LMFA07090031
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
564.511760
Formula
C36H68O4
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Fatty acid estolides [FA0709]

String Representations

InChiKey (Click to copy)
OCHJVQODRYVDAA-YPKPFQOOSA-N
InChi (Click to copy)
InChI=1S/C36H68O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-22-25-29-33-36(39)40-34(30-26-8-6-4-2)31-27-23-20-18-19-21-24-28-32-35(37)38/h13-14,34H,3-12,15-33H2,1-2H3,(H,37,38)/b14-13-
SMILES (Click to copy)
CCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O

References

Other Databases

PubChem CID
87633653
KEGG ID
HMDB ID
HMDB0112105

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