In-Silico Structure Database (LMISSD)

Common Name
TG(13:0/15:1(9Z)/18:3(6Z,9Z,12Z))
Systematic Name
1-tridecanoyl-2-(9Z-pentadecenoyl)-3-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycerol
LM ID
LMGL03013767
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
770.642440
Formula
C49H86O6
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)
LLQIRUVTOKZEOY-YGZCQIEXSA-N
InChi (Click to copy)
InChI=1S/C49H86O6/c1-4-7-10-13-16-19-22-24-25-26-28-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-21-18-15-12-9-6-3)55-49(52)43-40-37-34-31-27-23-20-17-14-11-8-5-2/h16-17,19-20,24-25,28,30,46H,4-15,18,21-23,26-27,29,31-45H2,1-3H3/b19-16-,20-17-,25-24-,30-28-/t46-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCC/C=C\CCCCC)=O)COC(CCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 0
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 890.52
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 15.61
Molar Refractivity 234.62