In-Silico Structure Database (LMISSD)

Common Name
DG(16:0/18:1(11Z)/0:0)
Systematic Name
1-hexadecanoyl-2-(11Z-octadecenoyl)-sn-glycerol
LM ID
LMGL02010307
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
594.522325
Formula
C37H70O5
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)
IIEPDWHEGOSXLD-NMYQGLQJSA-N
InChi (Click to copy)
InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,35,38H,3-12,14,16-34H2,1-2H3/b15-13-/t35-/m0/s1
SMILES (Click to copy)
OC[C@]([H])(OC(CCCCCCCCC/C=C\CCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 0
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 684.69
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 11.81
Molar Refractivity 179.18