In-Silico Structure Database (LMISSD)

Common Name
PA(O-18:0/20:3(5Z,8Z,11Z))
Systematic Name
1-octadecyl-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phosphate
LM ID
LMGP10029AMZ
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
712.540693
Formula
C41H77O7P
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)
DPLINMBUWORERR-CDQBFJEKSA-N
InChi (Click to copy)
InChI=1S/C41H77O7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-41(42)48-40(39-47-49(43,44)45)38-46-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17,19,22,24,28,30,40H,3-16,18,20-21,23,25-27,29,31-39H2,1-2H3,(H2,43,44,45)/b19-17-,24-22-,30-28-/t40-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)COCCCCCCCCCCCCCCCCCC

References

Other Databases