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P42

Summary
Name:(2S)-2-{[(1R)-1-hydroxyhexadecyl]oxy}-3-{[(1R)-1-hydroxyoctadecyl]oxy}propyl 2-(trimethylammonio)ethyl phosphate
Synonyms:1-Stearoyl-2-Palmitoyl-sn-Glycero-3-Phosphocholine
Formula:C42 H88 N O8 P
Formal charge:0
Formula weight:766.124 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(2S)-2-{[(1R)-1-hydroxyhexadecyl]oxy}-3-{[(1R)-1-hydroxyoctadecyl]oxy}propyl 2-(trimethylammonio)ethyl phosphate
OpenEye OEToolkits1.5.0[(2S)-2-[(1R)-1-hydroxyhexadecoxy]-3-[(1R)-1-hydroxyoctadecoxy]propyl] 2-trimethylazaniumylethyl phosphate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04[O-]P(=O)(OCC[N+](C)(C)C)OCC(OC(O)CCCCCCCCCCCCCCC)COC(O)CCCCCCCCCCCCCCCCC
InChIInChI1.03InChI=1S/C42H88NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h40-42,44-45H,6-39H2,1-5H3/t40-,41+,42+/m0/s1
InChIKeyInChI1.03LYKCEYRWVRQPBD-FEWNNGCESA-N
SMILES_CANONICALCACTVS3.385CCCCCCCCCCCCCCCCC[C@H](O)OC[C@@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)O[C@@H](O)CCCCCCCCCCCCCCC
SMILESCACTVS3.385CCCCCCCCCCCCCCCCC[CH](O)OC[CH](CO[P]([O-])(=O)OCC[N+](C)(C)C)O[CH](O)CCCCCCCCCCCCCCC
SMILES_CANONICALOpenEye OEToolkits1.7.5CCCCCCCCCCCCCCCCC[C@H](O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)O[C@H](CCCCCCCCCCCCCCC)O
SMILESOpenEye OEToolkits1.7.5CCCCCCCCCCCCCCCCCC(O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(CCCCCCCCCCCCCCC)O

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PDB entries from 2024-07-10

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