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PCF

Summary
Name:1,2-DIACYL-SN-GLYCERO-3-PHOSHOCHOLINE
Formula:C40 H80 N O8 P
Formal charge:0
Formula weight:734.039 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(2R)-2,3-bis(hexadecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate
OpenEye OEToolkits1.5.0[(2R)-2,3-di(hexadecanoyloxy)propyl] 2-trimethylazaniumylethyl phosphate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(OC(COP([O-])(=O)OCC[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
SMILES_CANONICALCACTVS3.341CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
SMILESCACTVS3.341CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
SMILES_CANONICALOpenEye OEToolkits1.5.0CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
SMILESOpenEye OEToolkits1.5.0CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
InChIInChI1.03InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1
InChIKeyInChI1.03KILNVBDSWZSGLL-KXQOOQHDSA-N

218853

PDB entries from 2024-04-24

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