In-Silico Structure Database (LMISSD)

Common Name
TG(15:1(9Z)/16:1(9Z)/20:1(11Z))
Systematic Name
1-(9Z-pentadecenoyl)-2-(9Z-hexadecenoyl)-3-(11Z-eicosenoyl)-sn-glycerol
LM ID
LMGL03015394
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
842.736340
Formula
C54H98O6
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)
ZFFBCZNJPGVECH-WSODNUFCSA-N
InChi (Click to copy)
InChI=1S/C54H98O6/c1-4-7-10-13-16-19-22-25-26-27-28-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-23-20-17-14-11-8-5-2/h18,20-21,23,25-26,51H,4-17,19,22,24,27-50H2,1-3H3/b21-18-,23-20-,26-25-/t51-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCC/C=C\CCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C\CCCCCC)=O)COC(CCCCCCC/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 0
Aromatic Rings 0
Rotatable Bonds 50
Van der Waals Molecular Volume 979.66
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 17.78
Molar Refractivity 257.79