In-Silico Structure Database (LMISSD)

Common Name
DG(18:3(6Z,9Z,12Z)/17:0/0:0)
Systematic Name
1-(6Z,9Z,12Z-octadecatrienoyl)-2-heptadecanoyl-sn-glycerol
LM ID
LMGL02010476
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
604.506675
Formula
C38H68O5
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)
AARCHMPAXAGHQF-FPWCRIJJSA-N
InChi (Click to copy)
InChI=1S/C38H68O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-37(40)42-35-36(34-39)43-38(41)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,36,39H,3-10,12,14-16,18,20-21,23,25-35H2,1-2H3/b13-11-,19-17-,24-22-/t36-/m0/s1
SMILES (Click to copy)
OC[C@]([H])(OC(CCCCCCCCCCCCCCCC)=O)COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 0
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 696.71
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 11.75
Molar Refractivity 183.61