In-Silico Structure Database (LMISSD)

Common Name
DG(18:3(6Z,9Z,12Z)/16:0/0:0)
Systematic Name
1-(6Z,9Z,12Z-octadecatrienoyl)-2-hexadecanoyl-sn-glycerol
LM ID
LMGL02010474
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
590.491025
Formula
C37H66O5
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)
NFVDEXJHCNKRNB-XEQVECQLSA-N
InChi (Click to copy)
InChI=1S/C37H66O5/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,21,23,35,38H,3-10,12,14-16,19-20,22,24-34H2,1-2H3/b13-11-,18-17-,23-21-/t35-/m0/s1
SMILES (Click to copy)
OC[C@]([H])(OC(CCCCCCCCCCCCCCC)=O)COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 0
Aromatic Rings 0
Rotatable Bonds 33
Van der Waals Molecular Volume 679.41
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 11.36
Molar Refractivity 178.99