In-Silico Structure Database (LMISSD)

Common Name
TG(15:0/15:0/21:0)
Systematic Name
1,2-di-pentadecanoyl-3-heneicosanoyl-sn-glycerol
LM ID
LMGL03012891
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
848.783290
Formula
C54H104O6
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)
RISWYBPEIHBQRC-NLXJDERGSA-N
InChi (Click to copy)
InChI=1S/C54H104O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-35-38-41-44-47-53(56)59-50-51(60-54(57)48-45-42-39-36-32-24-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-31-23-20-17-14-11-8-5-2/h51H,4-50H2,1-3H3/t51-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 0
Aromatic Rings 0
Rotatable Bonds 53
Van der Waals Molecular Volume 987.58
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 18.45
Molar Refractivity 258.08