In-Silico Structure Database (LMISSD)

Common Name
PA(O-14:0/20:4(7E,10E,13E,16E))
Systematic Name
1-tetradecyl-2-(7E,10E,13E,16E-eicosatetraenoyl)-sn-glycero-3-phosphate
LM ID
LMGP10029ABN
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
654.462443
Formula
C37H67O7P
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)
PDJYWXZNIDKYID-XZDRGQRGSA-N
InChi (Click to copy)
InChI=1S/C37H67O7P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-37(38)44-36(35-43-45(39,40)41)34-42-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h7,9,13,15,18-19,21-22,36H,3-6,8,10-12,14,16-17,20,23-35H2,1-2H3,(H2,39,40,41)/b9-7+,15-13+,19-18+,22-21+/t36-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCC)=O)COCCCCCCCCCCCCCC

References

Other Databases