In-Silico Structure Database (LMISSD)

Common Name
TG(15:1(9Z)/20:0/22:4(7Z,10Z,13Z,16Z))
Systematic Name
1-(9Z-pentadecenoyl)-2-eicosanoyl-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol
LM ID
LMGL03015626
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
922.798940
Formula
C60H106O6
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)
SWLNDSNCSOVTCS-OXAVGDIASA-N
InChi (Click to copy)
InChI=1S/C60H106O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-34-31-28-26-23-20-17-14-11-8-5-2/h16,18-19,21,25,27,30,32,35,38,57H,4-15,17,20,22-24,26,28-29,31,33-34,36-37,39-56H2,1-3H3/b19-16-,21-18-,27-25-,32-30-,38-35-/t57-/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(CCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 66
Rings 0
Aromatic Rings 0
Rotatable Bonds 54
Van der Waals Molecular Volume 1078.18
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 19.68
Molar Refractivity 285.31