In-Silico Structure Database (LMISSD)

Common Name
TG(12:0/16:0/20:4(5Z,8Z,11Z,14Z))
Systematic Name
1-dodecanoyl-2-hexadecanoyl-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol
LM ID
LMGL03013337
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)
UBXOWENCPXRJJG-ACVUNZKHSA-N
InChi (Click to copy)
InChI=1S/C51H90O6/c1-4-7-10-13-16-19-21-23-24-25-26-28-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-27-22-20-17-14-11-8-5-2/h16,19,23-24,26,28,32,35,48H,4-15,17-18,20-22,25,27,29-31,33-34,36-47H2,1-3H3/b19-16-,24-23-,28-26-,35-32-/t48-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCC)=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