In-Silico Structure Database (LMISSD)

Common Name
TG(12:0/12:0/16:1(9Z))
Systematic Name
1,2-di-dodecanoyl-3-(9Z-hexadecenoyl)-sn-glycerol
LM ID
LMGL03012633
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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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)
GKTDXHXZBFIZJU-OIJJMQLXSA-N
InChi (Click to copy)
InChI=1S/C43H80O6/c1-4-7-10-13-16-19-20-21-22-25-27-30-33-36-42(45)48-39-40(49-43(46)37-34-31-28-24-18-15-12-9-6-3)38-47-41(44)35-32-29-26-23-17-14-11-8-5-2/h19-20,40H,4-18,21-39H2,1-3H3/b20-19-/t40-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C\CCCCCC)[C@]([H])(OC(CCCCCCCCCCC)=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