In-Silico Structure Database (LMISSD)

Common Name
DG(16:0/21:0/0:0)
Systematic Name
1-hexadecanoyl-2-heneicosanoyl-sn-glycerol
LM ID
LMGL02010087
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
638.584925
Formula
C40H78O5
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]
Diradylglycerols [GL02]
Diacylglycerols [GL0201]

String Representations

InChiKey (Click to copy)
LNOCPOZKFMJKJK-LHEWISCISA-N
InChi (Click to copy)
InChI=1S/C40H78O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-40(43)45-38(36-41)37-44-39(42)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h38,41H,3-37H2,1-2H3/t38-/m0/s1
SMILES (Click to copy)
OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 739.23
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 13.20
Molar Refractivity 193.13