In-Silico Structure Database (LMISSD)

OH O O O
Common Name
FAHFA 16:1(9Z)1/3O(FA 10:0)
Systematic Name
3-(9Z-hexadecenoyloxy)-decanoic acid
LM ID
LMFA07090135
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
424.355260
Formula
C26H48O4
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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)
NJJSIZAZJSWBRS-QXMHVHEDSA-N
InChi (Click to copy)
InChI=1S/C26H48O4/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-22-26(29)30-24(23-25(27)28)21-19-17-8-6-4-2/h11-12,24H,3-10,13-23H2,1-2H3,(H,27,28)/b12-11-
SMILES (Click to copy)
CCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCC)CC(=O)O

References

Other Databases

KEGG ID
HMDB ID

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 0
Aromatic Rings 0
Rotatable Bonds 23
Van der Waals Molecular Volume 485.60
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 8.28
Molar Refractivity 126.24