In-Silico Structure Database (LMISSD)

Common Name
TG(15:0/17:2(9Z,12Z)/22:0)
Systematic Name
1-pentadecanoyl-2-(9Z,12Z-heptadecadienoyl)-3-docosanoyl-sn-glycerol
LM ID
LMGL03015118
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
886.798940
Formula
C57H106O6
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)
VONKOYWCCCHUCT-SHDSOPDPSA-N
InChi (Click to copy)
InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-33-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-32-26-23-20-17-14-11-8-5-2/h14,17,23,26,54H,4-13,15-16,18-22,24-25,27-53H2,1-3H3/b17-14-,26-23-/t54-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)COC(CCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 63
Rings 0
Aromatic Rings 0
Rotatable Bonds 54
Van der Waals Molecular Volume 1034.20
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 19.18
Molar Refractivity 271.74