In-Silico Structure Database (LMISSD)

Common Name
TG(17:1(9Z)/20:1(11Z)/20:4(5Z,8Z,11Z,14Z))
Systematic Name
1-(9Z-heptadecenoyl)-2-(11Z-eicosenoyl)-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol
LM ID
LMGL03010804
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
920.783290
Formula
C60H104O6
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)
QWQBYQVSLAPZAQ-YKIHZVRASA-N
InChi (Click to copy)
InChI=1S/C60H104O6/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-33-31-29-26-23-20-17-14-11-8-5-2/h16,19,24-29,32,35,41,44,57H,4-15,17-18,20-23,30-31,33-34,36-40,42-43,45-56H2,1-3H3/b19-16-,27-24-,28-25-,29-26-,35-32-,44-41-/t57-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 66
Rings 0
Aromatic Rings 0
Rotatable Bonds 53
Van der Waals Molecular Volume 1075.54
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 19.45
Molar Refractivity 285.21