In-Silico Structure Database (LMISSD)

Common Name
DG(13:0/16:1(9Z)/0:0)
Systematic Name
1-tridecanoyl-2-(9Z-hexadecenoyl)-sn-glycerol
LM ID
LMGL02010355
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
524.444075
Formula
C32H60O5
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)
VLXCLCWPZGQMPU-LZMJFPNPSA-N
InChi (Click to copy)
InChI=1S/C32H60O5/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-32(35)37-30(28-33)29-36-31(34)26-24-22-20-18-14-12-10-8-6-4-2/h13,15,30,33H,3-12,14,16-29H2,1-2H3/b15-13-/t30-/m0/s1
SMILES (Click to copy)
OC[C@]([H])(OC(CCCCCCC/C=C\CCCCCC)=O)COC(CCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 0
Aromatic Rings 0
Rotatable Bonds 30
Van der Waals Molecular Volume 598.19
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 9.86
Molar Refractivity 156.10