In-Silico Structure Database (LMISSD)

Common Name
TG(17:1(9Z)/20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-(9Z-heptadecenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol
LM ID
LMGL03011763
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
938.736340
Formula
C62H98O6
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)
RELXAZNBWVCJEB-SDCUDFABSA-N
InChi (Click to copy)
InChI=1S/C62H98O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,24-29,31,33,35,37-38,40,44,46-47,49,59H,4-6,8-9,11-15,18,21-23,30,32,34,36,39,41-43,45,48,50-58H2,1-3H3/b10-7-,19-16-,20-17-,27-24-,28-25-,29-26-,33-31-,38-35-,40-37-,47-44-,49-46-/t59-/m1/s1
SMILES (Click to copy)
C(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\CCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 68
Rings 0
Aromatic Rings 0
Rotatable Bonds 50
Van der Waals Molecular Volume 1096.94
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 19.11
Molar Refractivity 293.98