In-Silico Structure Database (LMISSD)

Common Name
TG(15:1(9Z)/16:0/16:1(9Z))
Systematic Name
1-(9Z-pentadecenoyl)-2-hexadecanoyl-3-(9Z-hexadecenoyl)-sn-glycerol
LM ID
LMGL03015356
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
788.689390
Formula
C50H92O6
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)
UOVUYJFZELPCJJ-YZYWRJAPSA-N
InChi (Click to copy)
InChI=1S/C50H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h18-19,21-22,47H,4-17,20,23-46H2,1-3H3/b21-18-,22-19-/t47-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C\CCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 0
Aromatic Rings 0
Rotatable Bonds 47
Van der Waals Molecular Volume 913.10
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 16.45
Molar Refractivity 239.42