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PC1

Summary
Name:1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE
Synonyms:3-SN-PHOSPHATIDYLCHOLINE
Formula:C44 H88 N O8 P
Formal charge:0
Formula weight:790.145 Da
Component type:NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(OC(COP([O-])(=O)OCC[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
SMILES_CANONICALCACTVS3.341CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
SMILESCACTVS3.341CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
SMILES_CANONICALOpenEye OEToolkits1.5.0CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
SMILESOpenEye OEToolkits1.5.0CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI1.03InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/t42-/m1/s1
InChIKeyInChI1.03NRJAVPSFFCBXDT-HUESYALOSA-N

221716

PDB entries from 2024-06-26

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