In-Silico Structure Database (LMISSD)

Common Name
DG(14:1(9Z)/21:0/0:0)
Systematic Name
1-(9Z-tetradecenoyl)-2-heneicosanoyl-sn-glycerol
LM ID
LMGL02010418
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
608.537975
Formula
C38H72O5
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)
AFXVKYJKSBKCSK-WSVSASBZSA-N
InChi (Click to copy)
InChI=1S/C38H72O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-38(41)43-36(34-39)35-42-37(40)32-30-28-26-24-22-14-12-10-8-6-4-2/h10,12,36,39H,3-9,11,13-35H2,1-2H3/b12-10-/t36-/m0/s1
SMILES (Click to copy)
OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 0
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 701.99
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 12.20
Molar Refractivity 183.80