In-Silico Structure Database (LMISSD)

Common Name
TG(15:1(9Z)/18:2(9Z,12Z)/21:0)
Systematic Name
1-(9Z-pentadecenoyl)-2-(9Z,12Z-octadecadienoyl)-3-heneicosanoyl-sn-glycerol
LM ID
LMGL03015528
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
884.783290
Formula
C57H104O6
Predict MS/MS spectrum ([M+NH4]+)
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Main

Classification

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

String Representations

InChiKey (Click to copy)
CWQOOKKIOSTTPE-LGVQPDTQSA-N
InChi (Click to copy)
InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-27-28-29-31-32-35-38-41-44-47-50-56(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)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h17-18,20-21,26,30,54H,4-16,19,22-25,27-29,31-53H2,1-3H3/b20-17-,21-18-,30-26-/t54-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 63
Rings 0
Aromatic Rings 0
Rotatable Bonds 53
Van der Waals Molecular Volume 1031.56
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 18.95
Molar Refractivity 271.65