In-Silico Structure Database (LMISSD)

O O H O O OH
Common Name
DG(12:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)
Systematic Name
1-dodecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol
LM ID
LMGL02010353
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
584.444075
Formula
C37H60O5
Predict MS/MS spectrum ([M+NH4]+)
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Main

Classification

Category
Main Class
Sub Class
Glycerolipids [GL]
Diradylglycerols [GL02]
Diacylglycerols [GL0201]

String Representations

InChiKey (Click to copy)
YMDAKYHPHHIDDO-QZXJYXSHSA-N
InChi (Click to copy)
InChI=1S/C37H60O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,21-22,26,28,35,38H,3-4,6,8-10,12,14,17,20,23-25,27,29-34H2,1-2H3/b7-5-,13-11-,16-15-,19-18-,22-21-,28-26-/t35-/m0/s1
SMILES (Click to copy)
OC[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 0
Aromatic Rings 0
Rotatable Bonds 30
Van der Waals Molecular Volume 671.49
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 10.69
Molar Refractivity 178.71