In-Silico Structure Database (LMISSD)

Common Name
TG(18:2(9Z,12Z)/18:4(6Z,9Z,12Z,15Z)/22:5(7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-(9Z,12Z-octadecadienoyl)-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol
LM ID
LMGL03016323
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
924.720690
Formula
C61H96O6
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)
RCAVHXJASXMRHH-IVGWZICZSA-N
InChi (Click to copy)
InChI=1S/C61H96O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h7,9-10,12,16-21,25-28,30-33,36,39-40,43,58H,4-6,8,11,13-15,22-24,29,34-35,37-38,41-42,44-57H2,1-3H3/b10-7-,12-9-,19-16-,20-17-,21-18-,28-25-,31-30-,32-26-,33-27-,39-36-,43-40-/t58-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCC/C=C\C/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 67
Rings 0
Aromatic Rings 0
Rotatable Bonds 49
Van der Waals Molecular Volume 1079.64
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 18.72
Molar Refractivity 289.36