In-Silico Structure Database (LMISSD)

Common Name
FAHFA 16:1(9Z)/12O(FA 18:0)
Systematic Name
12-(9Z-hexadecenoyloxy)-octadecanoic acid
LM ID
LMFA07090023
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
536.480460
Formula
C34H64O4
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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)
XSYATLPMKFNWBI-QXMHVHEDSA-N
InChi (Click to copy)
InChI=1S/C34H64O4/c1-3-5-7-9-10-11-12-13-14-15-20-23-27-31-34(37)38-32(28-24-8-6-4-2)29-25-21-18-16-17-19-22-26-30-33(35)36/h11-12,32H,3-10,13-31H2,1-2H3,(H,35,36)/b12-11-
SMILES (Click to copy)
CCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O

References

Other Databases

PubChem CID
126456517
KEGG ID
HMDB ID
HMDB0112117

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