In-Silico Structure Database (LMISSD)

Common Name
PG(13:0/20:1(11Z))
Systematic Name
1-tridecanoyl-2-(11Z-eicosenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010083
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
734.509788
Formula
C39H75O10P
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]
Diacylglycerophosphoglycerols [GP0401]

String Representations

InChiKey (Click to copy)
IFVBZNWVWZLXTQ-WQQOROIJSA-N
InChi (Click to copy)
InChI=1S/C39H75O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-39(43)49-37(35-48-50(44,45)47-33-36(41)32-40)34-46-38(42)30-28-26-24-22-14-12-10-8-6-4-2/h16-17,36-37,40-41H,3-15,18-35H2,1-2H3,(H,44,45)/b17-16-/t36-,37+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 0
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 783.07
Topological Polar Surface Area 148.82
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 11.94
Molar Refractivity 203.65