In-Silico Structure Database (LMISSD)

Common Name
DG(15:0/18:1(9Z)/0:0)
Systematic Name
1-pentadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol
LM ID
LMGL02010432
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
580.506675
Formula
C36H68O5
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)
GWAPRYUVSHVZHN-PDGPHRJUSA-N
InChi (Click to copy)
InChI=1S/C36H68O5/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36(39)41-34(32-37)33-40-35(38)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,34,37H,3-16,19-33H2,1-2H3/b18-17-/t34-/m0/s1
SMILES (Click to copy)
OC[C@]([H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 0
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 667.39
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 11.42
Molar Refractivity 174.56