In-Silico Structure Database (LMISSD)

Common Name
TG(12:0/16:0/22:2(13Z,16Z))
Systematic Name
1-dodecanoyl-2-hexadecanoyl-3-(13Z,16Z-docosadienoyl)-sn-glycerol
LM ID
LMGL03013342
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
830.736340
Formula
C53H98O6
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)
KHZIZTVACHAKPB-HIEAXLITSA-N
InChi (Click to copy)
InChI=1S/C53H98O6/c1-4-7-10-13-16-19-21-23-24-25-26-27-28-30-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-22-20-17-14-11-8-5-2/h16,19,23-24,50H,4-15,17-18,20-22,25-49H2,1-3H3/b19-16-,24-23-/t50-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 59
Rings 0
Aromatic Rings 0
Rotatable Bonds 50
Van der Waals Molecular Volume 965.00
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 17.62
Molar Refractivity 253.27