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OPC

Summary
Name:(7R,17E)-4-HYDROXY-N,N,N,7-TETRAMETHYL-7-[(8E)-OCTADEC-8-ENOYLOXY]-10-OXO-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-17-EN-1-AMINIUM 4-OXIDE
Synonyms:DIOLEOYL-PHOSPHATIDYLCHOLINE
Formula:C45 H87 N O8 P
Formal charge:1
Formula weight:801.148 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(4S,7R,17Z)-4-hydroxy-N,N,N,7-tetramethyl-7-[(8E)-octadec-8-enoyloxy]-10-oxo-3,5,9-trioxa-4-phosphaheptacos-17-en-1-aminium 4-oxide
OpenEye OEToolkits1.5.02-[hydroxy-[(2R)-2-methyl-2,3-bis[[(E)-octadec-8-enoyl]oxy]propoxy]phosphoryl]oxyethyl-trimethyl-azanium

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(OC(COP(=O)(OCC[N+](C)(C)C)O)(C)COC(=O)CCCCCC\C=C/CCCCCCCCC)CCCCCC/C=C/CCCCCCCCC
SMILES_CANONICALCACTVS3.341CCCCCCCCC\C=C/CCCCCCC(=O)OC[C@](C)(CO[P@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C/CCCCCCCCC
SMILESCACTVS3.341CCCCCCCCCC=CCCCCCCC(=O)OC[C](C)(CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC=CCCCCCCCCC
SMILES_CANONICALOpenEye OEToolkits1.5.0CCCCCCCCC\C=C/CCCCCCC(=O)OC[C@](C)(CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C\CCCCCCCCC
SMILESOpenEye OEToolkits1.5.0CCCCCCCCCC=CCCCCCCC(=O)OCC(C)(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC=CCCCCCCCCC
InChIInChI1.03InChI=1S/C45H86NO8P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(47)51-41-45(3,42-53-55(49,50)52-40-39-46(4,5)6)54-44(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h23-26H,7-22,27-42H2,1-6H3/p+1/b25-23-,26-24+/t45-/m1/s1
InChIKeyInChI1.03CTQFGTDUPDRLRZ-CNMUNUSJSA-O

219869

PDB entries from 2024-05-15

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