In-Silico Structure Database (LMISSD)

Common Name
DG(18:2(9Z,12Z)/18:2(9Z,12Z)/0:0)
Systematic Name
1-(9Z,12Z-octadecadienoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycerol
LM ID
LMGL02010063
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
616.506675
Formula
C39H68O5
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)
MQGBAQLIFKSMEM-ZHARMHCNSA-N
InChi (Click to copy)
InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,40H,3-10,15-16,21-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t37-/m0/s1
SMILES (Click to copy)
OC[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\C/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 0
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 711.37
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 11.92
Molar Refractivity 188.13