In-Silico Structure Database (LMISSD)

Common Name
TG(15:0/16:1(9Z)/18:4(6Z,9Z,12Z,15Z))
Systematic Name
1-pentadecanoyl-2-(9Z-hexadecenoyl)-3-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycerol
LM ID
LMGL03015039
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
810.673740
Formula
C52H90O6
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)
SXYGTUCPTIEYHP-ZRKLPMPJSA-N
InChi (Click to copy)
InChI=1S/C52H90O6/c1-4-7-10-13-16-19-22-25-26-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-24-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2/h7,10,16,19-20,23,25-26,30,33,49H,4-6,8-9,11-15,17-18,21-22,24,27-29,31-32,34-48H2,1-3H3/b10-7-,19-16-,23-20-,26-25-,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\CCCCCC)=O)COC(CCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 0
Aromatic Rings 0
Rotatable Bonds 46
Van der Waals Molecular Volume 939.78
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 16.55
Molar Refractivity 248.37