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A1LYA

Summary
Name:[(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-octadecanoyloxy-propyl] 2-(trimethylazaniumyl)ethyl phosphate
Formula:C42 H82 N O8 P
Formal charge:0
Formula weight:760.076 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7[(2~{R})-3-[(~{E})-hexadec-9-enoyl]oxy-2-octadecanoyloxy-propyl] 2-(trimethylazaniumyl)ethyl phosphate

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h17,19,40H,6-16,18,20-39H2,1-5H3/b19-17+/t40-/m1/s1
InChIKeyInChI1.06LJUDFFWSOQEQKW-NTUCYIKDSA-N
SMILES_CANONICALCACTVS3.385CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C\CCCCCC)CO[P]([O-])(=O)OCC[N+](C)(C)C
SMILESCACTVS3.385CCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCC=CCCCCCC)CO[P]([O-])(=O)OCC[N+](C)(C)C
SMILES_CANONICALOpenEye OEToolkits2.0.7CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
SMILESOpenEye OEToolkits2.0.7CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

225946

PDB entries from 2024-10-09

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