In-Silico Structure Database (LMISSD)

Common Name
TG(16:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)/22:4(7Z,10Z,13Z,16Z))
Systematic Name
1-(9Z-hexadecenoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol
LM ID
LMGL03011521
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
926.736340
Formula
C61H98O6
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)
SCXRHCCDSIMTTD-BQOPZCPSSA-N
InChi (Click to copy)
InChI=1S/C61H98O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-21,24-28,30,32,34,36-37,39,43,46,58H,4-7,9-10,12-15,18,22-23,29,31,33,35,38,40-42,44-45,47-57H2,1-3H3/b11-8-,19-16-,20-17-,24-21-,27-25-,28-26-,32-30-,37-34-,39-36-,46-43-/t58-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCC/C=C\CCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 67
Rings 0
Aromatic Rings 0
Rotatable Bonds 50
Van der Waals Molecular Volume 1082.28
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 18.95
Molar Refractivity 289.46