In-Silico Structure Database (LMISSD)

Common Name
PG(O-22:1(9Z)/18:1(4E))
Systematic Name
1-(9Z-docosenyl)-2-(4E-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04029A9E
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
816.624423
Formula
C46H89O9P
Predict MS/MS spectrum (Neg. Mode)
Download as...
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-alkyl,2-acylglycerophosphoglycerols [GP0402]

String Representations

InChiKey (Click to copy)
DFTQSHMIOMKLPK-PAQQDZMLSA-N
InChi (Click to copy)
InChI=1S/C46H89O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-52-42-45(43-54-56(50,51)53-41-44(48)40-47)55-46(49)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h22-23,32,34,44-45,47-48H,3-21,24-31,33,35-43H2,1-2H3,(H,50,51)/b23-22-,34-32+/t44-,45+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CC/C=C/CCCCCCCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)COCCCCCCCC/C=C\CCCCCCCCCCCC

References

Other Databases