In-Silico Structure Database (LMISSD)

Common Name
TG(13:0/15:0/21:0)
Systematic Name
1-tridecanoyl-2-pentadecanoyl-3-heneicosanoyl-sn-glycerol
LM ID
LMGL03013751
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
820.751990
Formula
C52H100O6
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)
GPFMCTLSRZEXBJ-ANFMRNGASA-N
InChi (Click to copy)
InChI=1S/C52H100O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-31-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-30-23-20-17-14-11-8-5-2/h49H,4-48H2,1-3H3/t49-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 0
Aromatic Rings 0
Rotatable Bonds 51
Van der Waals Molecular Volume 952.98
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 17.67
Molar Refractivity 248.84