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K9G

Summary
Name:[(2~{R})-1-hexadecanoyloxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propan-2-yl] octadec-9-enoate
Formula:C42 H83 N O8 P
Formal charge:0
Formula weight:761.084 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.6[(2~{R})-1-hexadecanoyloxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propan-2-yl] octadec-9-enoate

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C42H83NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3,(H,46,47)/t40-/m1/s1
InChIKeyInChI1.03BOJPVJHVFVFGBS-RRHRGVEJSA-N
SMILES_CANONICALCACTVS3.385CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCC[N](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
SMILESCACTVS3.385CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
SMILES_CANONICALOpenEye OEToolkits2.0.6CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
SMILESOpenEye OEToolkits2.0.6CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC

222415

PDB entries from 2024-07-10

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