In-Silico Structure Database (LMISSD)

OH HO H O O
Common Name
MG(16:0/0:0/0:0)
Systematic Name
1-hexadecanoyl-sn-glycerol
LM ID
LMGL01010009
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
330.277010
Formula
C19H38O4
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]
Monoradylglycerols [GL01]
Monoacylglycerols [GL0101]

String Representations

InChiKey (Click to copy)
QHZLMUACJMDIAE-SFHVURJKSA-N
InChi (Click to copy)
InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3/t18-/m0/s1
SMILES (Click to copy)
OC[C@]([H])(O)COC(CCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 369.78
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 5.22
Molar Refractivity 95.86