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6PL

Summary
Name:(4S,7R)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE
Synonyms:1-PALMITOYL-2-STEAROYL-SN-GLYCERO-3-PHOSPHOCHOLINE
Formula:C42 H85 N O8 P
Formal charge:1
Formula weight:763.1 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(4S,7R)-7-[(hexadecanoyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-9-oxo-3,5,8-trioxa-4-phosphahexacosan-1-aminium 4-oxide
OpenEye OEToolkits1.5.02-[[(2R)-3-hexadecanoyloxy-2-octadecanoyloxy-propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-azanium

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCCCCCC
SMILES_CANONICALCACTVS3.341CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](O)(=O)OCC[N+](C)(C)C
SMILESCACTVS3.341CCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCCCCCCC)CO[P](O)(=O)OCC[N+](C)(C)C
SMILES_CANONICALOpenEye OEToolkits1.5.0CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C
SMILESOpenEye OEToolkits1.5.0CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI1.03InChI=1S/C42H84NO8P/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/h40H,6-39H2,1-5H3/p+1/t40-/m1/s1
InChIKeyInChI1.03PZNPLUBHRSSFHT-RRHRGVEJSA-O

218853

PDB entries from 2024-04-24

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