In-Silico Structure Database (LMISSD)

Common Name
TG(14:1(9Z)/14:1(9Z)/15:0)
Systematic Name
1,2-di-(9Z-tetradecenoyl)-3-pentadecanoyl-sn-glycerol
LM ID
LMGL03012813
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
732.626790
Formula
C46H84O6
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)
OCPXLQCJPPNQTK-JPCAWIEKSA-N
InChi (Click to copy)
InChI=1S/C46H84O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-45(48)51-42-43(52-46(49)40-37-34-31-28-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h14-15,17-18,43H,4-13,16,19-42H2,1-3H3/b17-14-,18-15-/t43-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCCCCC/C=C\CCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 0
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 843.90
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 14.89
Molar Refractivity 220.95