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PC6

Summary
Name:7-[(DODECANOYLOXY)METHYL]-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-3,5,8-TRIOXA-4-PHOSPHADOTRIACONTAN-1-AMINIUM 4-OXIDE
Formula:C45 H90 N O8 P
Formal charge:0
Formula weight:804.172 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(2R)-3-(dodecanoyloxy)-2-(pentacosanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate
OpenEye OEToolkits1.5.0[(2R)-3-dodecanoyloxy-2-pentacosanoyloxy-propyl] 2-trimethylazaniumylethyl phosphate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(OC(COP([O-])(=O)OCC[N+](C)(C)C)COC(=O)CCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCC
SMILES_CANONICALCACTVS3.341CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)CO[P]([O-])(=O)OCC[N+](C)(C)C
SMILESCACTVS3.341CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCCC)CO[P]([O-])(=O)OCC[N+](C)(C)C
SMILES_CANONICALOpenEye OEToolkits1.5.0CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)CO[P@@](=O)([O-])OCC[N+](C)(C)C
SMILESOpenEye OEToolkits1.5.0CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI1.03InChI=1S/C45H90NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-15-13-11-9-7-2/h43H,6-42H2,1-5H3/t43-/m1/s1
InChIKeyInChI1.03KWHAREAUZBVBDS-VZUYHUTRSA-N

218853

PDB entries from 2024-04-24

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