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Obsolete: 9TL

9TL was replaced with PEE on
Summary
Name:2-azaniumylethyl (2R)-2,3-bis{[(9Z)-octadec-9-enoyl]oxy}propyl phosphate
Formula:C41 H78 N O8 P
Formal charge:0
Formula weight:744.034 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-azaniumylethyl (2R)-2,3-bis{[(9Z)-octadec-9-enoyl]oxy}propyl phosphate
OpenEye OEToolkits2.0.62-azaniumylethyl [(2~{R})-2,3-bis[[(~{Z})-octadec-9-enoyl]oxy]propyl] phosphate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CCCCCCCC[C@H]=[C@H]CCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[NH3+]
InChIInChI1.03InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18-/t39-/m1/s1
InChIKeyInChI1.03MWRBNPKJOOWZPW-NYVOMTAGSA-N
SMILES_CANONICALCACTVS3.385CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCCCC
SMILESCACTVS3.385CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P]([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCC=CCCCCCCCC
SMILES_CANONICALOpenEye OEToolkits2.0.6CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\CCCCCCCC
SMILESOpenEye OEToolkits2.0.6CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCC=CCCCCCCCC

218500

數據於2024-04-17公開中

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