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9Y0

Summary
Name:(2R)-3-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-2-(palmitoyloxy)propyl (E)-octadec-9-enoate
Formula:C39 H76 N O8 P
Formal charge:0
Formula weight:717.996 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2R)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(hexadecanoyloxy)propyl (9Z)-octadec-9-enoate
OpenEye OEToolkits2.0.6[(2~{R})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-hexadecanoyloxy-propyl] (~{Z})-octadec-9-enoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01NCCOP(=O)(O)OCC(COC(=O)CCCCCCC[C@H]=[C@H]CCCCCCCC)OC(CCCCCCCCCCCCCCC)=O
InChIInChI1.03InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1
InChIKeyInChI1.03DVXMEPWDARXHCX-OTMQOFQLSA-N
SMILES_CANONICALCACTVS3.385CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)CO[P](O)(=O)OCCN
SMILESCACTVS3.385CCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCC=CCCCCCCCC)CO[P](O)(=O)OCCN
SMILES_CANONICALOpenEye OEToolkits2.0.6CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN
SMILESOpenEye OEToolkits2.0.6CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN

218853

PDB entries from 2024-04-24

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