In-Silico Structure Database (LMISSD)

Common Name
TG(14:1(9Z)/14:1(9Z)/22:0)
Systematic Name
1,2-di-(9Z-tetradecenoyl)-3-docosanoyl-sn-glycerol
LM ID
LMGL03012835
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)
KUEBBDIGWKIOKM-HIEAHZGJSA-N
InChi (Click to copy)
InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-32-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-31-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-20-17-14-11-8-5-2/h14-15,17-18,50H,4-13,16,19-49H2,1-3H3/b17-14-,18-15-/t50-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCCCCC/C=C\CCCC)=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