In-Silico Structure Database (LMISSD)

O O H O O O O
Common Name
TG(12:0/14:0/14:1(9Z))
Systematic Name
1-dodecanoyl-2-tetradecanoyl-3-(9Z-tetradecenoyl)-sn-glycerol
LM ID
LMGL03013208
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
692.595490
Formula
C43H80O6
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)
OTNUCNNOSLXPOR-LQYADDJZSA-N
InChi (Click to copy)
InChI=1S/C43H80O6/c1-4-7-10-13-16-19-21-24-27-30-33-36-42(45)48-39-40(38-47-41(44)35-32-29-26-23-18-15-12-9-6-3)49-43(46)37-34-31-28-25-22-20-17-14-11-8-5-2/h13,16,40H,4-12,14-15,17-39H2,1-3H3/b16-13-/t40-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C\CCCC)[C@]([H])(OC(CCCCCCCCCCCCC)=O)COC(CCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 0
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 794.64
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 13.94
Molar Refractivity 207.20