In-Silico Structure Database (LMISSD)

Common Name
PG(13:0/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name
1-tridecanoyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010087
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
726.447188
Formula
C39H67O10P
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)
IRKCQDBZUYZTFC-QCNWHNERSA-N
InChi (Click to copy)
InChI=1S/C39H67O10P/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/h5,7,11,13,16-17,19-20,23,25,36-37,40-41H,3-4,6,8-10,12,14-15,18,21-22,24,26-35H2,1-2H3,(H,44,45)/b7-5-,13-11-,17-16-,20-19-,25-23-/t36-,37+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 0
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 772.51
Topological Polar Surface Area 148.82
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 11.04
Molar Refractivity 203.28