In-Silico Structure Database (LMISSD)

Common Name
TG(13:0/22:4(7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z))
Systematic Name
1-tridecanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol
LM ID
LMGL03012750
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
916.751990
Formula
C60H100O6
Predict MS/MS spectrum ([M+NH4]+)
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MDLMOL SDF CSV TSV PNG
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Main

Classification

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

String Representations

InChiKey (Click to copy)
ZYZGVOATSBJAFI-IQAIGPSZSA-N
InChi (Click to copy)
InChI=1S/C60H100O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h16-17,19-20,24-27,30-33,36-39,57H,4-15,18,21-23,28-29,34-35,40-56H2,1-3H3/b19-16-,20-17-,26-24-,27-25-,32-30-,33-31-,38-36-,39-37-/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(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 66
Rings 0
Aromatic Rings 0
Rotatable Bonds 51
Van der Waals Molecular Volume 1070.26
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 19.00
Molar Refractivity 285.03