In-Silico Structure Database (LMISSD)

Common Name
TG(19:0/20:3(8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))
Systematic Name
1-nonadecanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol
LM ID
LMGL03011394
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
946.798940
Formula
C62H106O6
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)
FYCSHQUXTOOMRI-OCLPNHJXSA-N
InChi (Click to copy)
InChI=1S/C62H106O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,34-35,37-38,43,46,59H,4-15,18,21-24,27,30-33,36,39-42,44-45,47-58H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,37-34-,38-35-,46-43-/t59-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 68
Rings 0
Aromatic Rings 0
Rotatable Bonds 54
Van der Waals Molecular Volume 1107.50
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 20.01
Molar Refractivity 294.35