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U3D

Summary
Name:[(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
Synonyms:[(2~{R})-2-[(~{Z})-octadec-9-enoyl]oxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propyl] (~{Z})-icos-11-enoate
Formula:C46 H88 N O8 P
Formal charge:0
Formula weight:814.167 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2R)-3-{[(11Z)-icos-11-enoyl]oxy}-2-{[(9Z)-octadec-9-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate
OpenEye OEToolkits2.0.7[(2~{R})-3-[(~{Z})-icos-11-enoyl]oxy-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] 2-(trimethylazaniumyl)ethyl phosphate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(C=[C@H]CCCCCCCC)CCCCCCCCC(=O)OCC(OC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
InChIInChI1.03InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h20-22,24,44H,6-19,23,25-43H2,1-5H3/b22-20-,24-21-/t44-/m1/s1
InChIKeyInChI1.03QLEJPADMSQQACL-WWUFLCHTSA-N
SMILES_CANONICALCACTVS3.385CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
SMILESCACTVS3.385CCCCCCCCC=CCCCCCCCCCC(=O)OC[CH](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
SMILES_CANONICALOpenEye OEToolkits2.0.7CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
SMILESOpenEye OEToolkits2.0.7CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC

226262

PDB entries from 2024-10-16

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