In-Silico Structure Database (LMISSD)

Common Name
TG(13:0/18:3(9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z))
Systematic Name
1-tridecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-3-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycerol
LM ID
LMGL03013984
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
806.642440
Formula
C52H86O6
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)
WAPOJOQUYSXWID-ZOXQXJCJSA-N
InChi (Click to copy)
InChI=1S/C52H86O6/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-29-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,24-27,30,33,49H,4-6,9,12-15,18,21-23,28-29,31-32,34-48H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,26-24-,27-25-,33-30-/t49-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 0
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 934.50
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 16.11
Molar Refractivity 248.18