In-Silico Structure Database (LMISSD)

O O O H O O O
Common Name
TG(14:0/16:1(9Z)/18:3(9Z,12Z,15Z))
Systematic Name
1-tetradecanoyl-2-(9Z-hexadecenoyl)-3-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycerol
LM ID
LMGL03014254
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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Main

Classification

Category
Main Class
Sub Class
Glycerolipids [GL]
Triradylglycerols [GL03]
Triacylglycerols [GL0301]

String Representations

InChiKey (Click to copy)
YADAGWFRJZDFQR-GCSINGPQSA-N
InChi (Click to copy)
InChI=1S/C51H90O6/c1-4-7-10-13-16-19-22-24-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h7,10,16,19-20,23-25,48H,4-6,8-9,11-15,17-18,21-22,26-47H2,1-3H3/b10-7-,19-16-,23-20-,25-24-/t48-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCC/C=C\CCCCCC)=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