In-Silico Structure Database (LMISSD)

Common Name
DG(16:1(9Z)/22:0/0:0)
Systematic Name
1-(9Z-hexadecenoyl)-2-docosanoyl-sn-glycerol
LM ID
LMGL02010105
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
650.584925
Formula
C41H78O5
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)
BZRVDTDUKMXTCU-QZEPCWIRSA-N
InChi (Click to copy)
InChI=1S/C41H78O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h14,16,39,42H,3-13,15,17-38H2,1-2H3/b16-14-/t39-/m0/s1
SMILES (Click to copy)
OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 753.89
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 13.37
Molar Refractivity 197.65