In-Silico Structure Database (LMISSD)

Common Name
TG(15:0/15:0/16:0)
Systematic Name
1,2-di-pentadecanoyl-3-hexadecanoyl-sn-glycerol
LM ID
LMGL03012872
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
778.705040
Formula
C49H94O6
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)
NYQQFKYIZVRSQX-YACUFSJGSA-N
InChi (Click to copy)
InChI=1S/C49H94O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-48(51)54-45-46(55-49(52)43-40-37-34-31-27-24-21-18-15-12-9-6-3)44-53-47(50)41-38-35-32-29-26-23-20-17-14-11-8-5-2/h46H,4-45H2,1-3H3/t46-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 0
Aromatic Rings 0
Rotatable Bonds 48
Van der Waals Molecular Volume 901.08
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 16.50
Molar Refractivity 234.99