In-Silico Structure Database (LMISSD)

Common Name
DG(18:4(6Z,9Z,12Z,15Z)/18:3(9Z,12Z,15Z)/0:0)
Systematic Name
1-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycerol
LM ID
LMGL02010506
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
610.459725
Formula
C39H62O5
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)
RKSUIYABXCMIDT-NSCDTNHQSA-N
InChi (Click to copy)
InChI=1S/C39H62O5/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/h5-8,11-14,17-20,23,25,37,40H,3-4,9-10,15-16,21-22,24,26-36H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-/t37-/m0/s1
SMILES (Click to copy)
OC[C@]([H])(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)COC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 0
Aromatic Rings 0
Rotatable Bonds 31
Van der Waals Molecular Volume 703.45
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 11.24
Molar Refractivity 187.85