In-Silico Structure Database (LMISSD)

Common Name
PG(O-14:0/26:2(5Z,9Z))
Systematic Name
1-tetradecyl-2-(5Z,9Z-hexacosadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04029AB7
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
816.624423
Formula
C46H89O9P
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]
Glycerophosphoglycerols [GP04]
1-alkyl,2-acylglycerophosphoglycerols [GP0402]

String Representations

InChiKey (Click to copy)
XNIKGYIGPDZASP-GAXCJYNXSA-N
InChi (Click to copy)
InChI=1S/C46H89O9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-46(49)55-45(43-54-56(50,51)53-41-44(48)40-47)42-52-39-37-35-33-31-29-16-14-12-10-8-6-4-2/h25-26,30,32,44-45,47-48H,3-24,27-29,31,33-43H2,1-2H3,(H,50,51)/b26-25-,32-30-/t44-,45+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CCC/C=C\CC/C=C\CCCCCCCCCCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)COCCCCCCCCCCCCCC

References

Other Databases