In-Silico Structure Database (LMISSD)

Common Name
TG(14:0/14:1(9Z)/20:3(8Z,11Z,14Z))
Systematic Name
1-tetradecanoyl-2-(9Z-tetradecenoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol
LM ID
LMGL03014155
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
798.673740
Formula
C51H90O6
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)
GRAMQDDTGXQCSO-DBBGLFJASA-N
InChi (Click to copy)
InChI=1S/C51H90O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-30-32-35-38-41-44-50(53)56-47-48(57-51(54)45-42-39-36-33-29-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-28-20-17-14-11-8-5-2/h15-16,18-19,23-24,26-27,48H,4-14,17,20-22,25,28-47H2,1-3H3/b18-15-,19-16-,24-23-,27-26-/t48-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 0
Aromatic Rings 0
Rotatable Bonds 46
Van der Waals Molecular Volume 925.12
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 16.39
Molar Refractivity 243.85