In-Silico Structure Database (LMISSD)

Common Name
TG(18:2(9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z)/21:0)
Systematic Name
1-(9Z,12Z-octadecadienoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-heneicosanoyl-sn-glycerol
LM ID
LMGL03011554
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)
FWBHNOJWHNQCLM-UVUSPCBHSA-N
InChi (Click to copy)
InChI=1S/C62H106O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-31-29-26-23-20-17-14-11-8-5-2/h8,11,17-18,20-21,26-27,29,33,35,38,44,47,59H,4-7,9-10,12-16,19,22-25,28,30-32,34,36-37,39-43,45-46,48-58H2,1-3H3/b11-8-,20-17-,21-18-,29-26-,33-27-,38-35-,47-44-/t59-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCC/C=C\C/C=C\CCCCC)=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