In-Silico Structure Database (LMISSD)

Common Name
TG(14:1(9Z)/14:1(9Z)/14:1(9Z))
Systematic Name
1,2,3-tri-(9Z-tetradecenoyl)-sn-glycerol
LM ID
LMGL03012620
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
716.595490
Formula
C45H80O6
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)
JNMDCUOOYCRSIP-WLFVLELZSA-N
InChi (Click to copy)
InChI=1S/C45H80O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h13-18,42H,4-12,19-41H2,1-3H3/b16-13-,17-14-,18-15-
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C\CCCC)[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCCCCC/C=C\CCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 0
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 823.96
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 14.27
Molar Refractivity 216.24