In-Silico Structure Database (LMISSD)

Common Name
TG(14:1(9Z)/20:4(5Z,8Z,11Z,14Z)/22:4(7Z,10Z,13Z,16Z))
Systematic Name
1-(9Z-tetradecenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol
LM ID
LMGL03014939
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
900.720690
Formula
C59H96O6
Predict MS/MS spectrum ([M+NH4]+)
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Main

Classification

Category
Main Class
Sub Class
Glycerolipids [GL]
Triradylglycerols [GL03]
Triacylglycerols [GL0301]

String Representations

InChiKey (Click to copy)
BOGNZWFVCFWTDN-OZSVHGTMSA-N
InChi (Click to copy)
InChI=1S/C59H96O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-33-30-27-25-23-20-17-14-11-8-5-2/h15-20,24-27,29,31,33-35,37,41,44,56H,4-14,21-23,28,30,32,36,38-40,42-43,45-55H2,1-3H3/b18-15-,19-16-,20-17-,26-24-,27-25-,31-29-,35-33-,37-34-,44-41-/t56-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\CCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 65
Rings 0
Aromatic Rings 0
Rotatable Bonds 49
Van der Waals Molecular Volume 1050.32
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 18.39
Molar Refractivity 280.32