In-Silico Structure Database (LMISSD)

Common Name
PA(O-22:1(11Z)/17:2(9Z,12Z))
Systematic Name
1-(11Z-docosenyl)-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phosphate
LM ID
LMGP10029A6X
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
726.556343
Formula
C42H79O7P
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]
Glycerophosphates [GP10]
1-alkyl,2-acylglycerophosphates [GP1002]

String Representations

InChiKey (Click to copy)
IDPRESDMYUIADS-JOLCDSCLSA-N
InChi (Click to copy)
InChI=1S/C42H79O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-47-39-41(40-48-50(44,45)46)49-42(43)37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h10,12,16,18,20-21,41H,3-9,11,13-15,17,19,22-40H2,1-2H3,(H2,44,45,46)/b12-10-,18-16-,21-20-/t41-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)COCCCCCCCCCC/C=C\CCCCCCCCCC

References

Other Databases