In-Silico Structure Database (LMISSD)

Common Name
PC(14:0/20:4(5Z,8Z,12E,14Z)(11OH[S]))
Systematic Name
1-tetradecanoyl-2-(11S-HETE)-sn-glycero-3-phosphocholine
LM ID
LMGP20019AIQ
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
769.525772
Formula
C42H76NO9P
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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]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]

String Representations

InChiKey (Click to copy)
SFXYTYDLUQTEFK-SZNDZYCLSA-N
InChi (Click to copy)
InChI=1S/C42H76NO9P/c1-6-8-10-12-14-15-16-17-21-25-29-33-41(45)49-37-40(38-51-53(47,48)50-36-35-43(3,4)5)52-42(46)34-30-26-22-18-20-24-28-32-39(44)31-27-23-19-13-11-9-7-2/h18-19,22-24,27-28,31,39-40,44H,6-17,20-21,25-26,29-30,32-38H2,1-5H3/b22-18-,23-19-,28-24-,31-27+/t39-,40-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC/C=C\C/C=C\C[C@H](O)/C=C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCC)=O

References

Other Databases