In-Silico Structure Database (LMISSD)

Common Name
DG(13:0/18:1(9Z)/0:0)
Systematic Name
1-tridecanoyl-2-(9Z-octadecenoyl)-sn-glycerol
LM ID
LMGL02010360
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
552.475375
Formula
C34H64O5
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)
OUUNAURDSADCTO-FTIXDTTBSA-N
InChi (Click to copy)
InChI=1S/C34H64O5/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-34(37)39-32(30-35)31-38-33(36)28-26-24-22-20-14-12-10-8-6-4-2/h16-17,32,35H,3-15,18-31H2,1-2H3/b17-16-/t32-/m0/s1
SMILES (Click to copy)
OC[C@]([H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 0
Aromatic Rings 0
Rotatable Bonds 32
Van der Waals Molecular Volume 632.79
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 10.64
Molar Refractivity 165.33