In-Silico Structure Database (LMISSD)

Common Name
PA(O-22:1(9Z)/20:3(5Z,8Z,11Z))
Systematic Name
1-(9Z-docosenyl)-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phosphate
LM ID
LMGP10029A91
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
766.587643
Formula
C45H83O7P
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]
Glycerophosphates [GP10]
1-alkyl,2-acylglycerophosphates [GP1002]

String Representations

InChiKey (Click to copy)
CBQHCGJDELNREQ-ZLXOYARGSA-N
InChi (Click to copy)
InChI=1S/C45H83O7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-41-50-42-44(43-51-53(47,48)49)52-45(46)40-38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h18,20,23,25-26,28,32,34,44H,3-17,19,21-22,24,27,29-31,33,35-43H2,1-2H3,(H2,47,48,49)/b20-18-,25-23-,28-26-,34-32-/t44-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)COCCCCCCCC/C=C\CCCCCCCCCCCC

References

Other Databases