In-Silico Structure Database (LMISSD)

Common Name
PA(O-22:0/18:4(9E,11E,13E,15E))
Systematic Name
1-docosyl-2-(9E,11E,13E,15E-octadecatetraenoyl)-sn-glycero-3-phosphate
LM ID
LMGP10029A46
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
738.556343
Formula
C43H79O7P
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)
YSVCGXIORZNQMI-GHKIZNLWSA-N
InChi (Click to copy)
InChI=1S/C43H79O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-48-40-42(41-49-51(45,46)47)50-43(44)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h6,8,10,12,14,16,18,24,42H,3-5,7,9,11,13,15,17,19-23,25-41H2,1-2H3,(H2,45,46,47)/b8-6+,12-10+,16-14+,24-18+/t42-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCC/C=C/C=C/C=C/C=C/CC)=O)COCCCCCCCCCCCCCCCCCCCCCC

References

Other Databases