In-Silico Structure Database (LMISSD)

Common Name
PG(P-20:0/14:0)
Systematic Name
1-(1Z-eicosenyl)-2-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04030058
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
734.546173
Formula
C40H79O9P
Predict MS/MS spectrum (Neg. Mode)
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MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
1-(1Z-alkenyl),2-acylglycerophosphoglycerols [GP0403]

String Representations

InChiKey (Click to copy)
LOVRXYUUCRKYHE-UDZAHPOESA-N
InChi (Click to copy)
InChI=1S/C40H79O9P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-46-36-39(37-48-50(44,45)47-35-38(42)34-41)49-40(43)32-30-28-26-24-22-14-12-10-8-6-4-2/h31,33,38-39,41-42H,3-30,32,34-37H2,1-2H3,(H,44,45)/b33-31-/t38-,39+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)CO/C=C\CCCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 0
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 794.22
Topological Polar Surface Area 131.75
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 13.15
Molar Refractivity 207.88