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3PE

Summary
Name:1,2-Distearoyl-sn-glycerophosphoethanolamine
Synonyms:3-SN-PHOSPHATIDYLETHANOLAMINE
1,2-DIACYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE
Formula:C41 H82 N O8 P
Formal charge:0
Formula weight:748.065 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2R)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(octadecanoyloxy)propyl octadecanoate
OpenEye OEToolkits2.0.7[(2~{R})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-octadecanoyloxy-propyl] octadecanoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01NCCOP(O)(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI1.03InChI=1S/C41H82NO8P/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/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1
InChIKeyInChI1.03LVNGJLRDBYCPGB-LDLOPFEMSA-N
SMILES_CANONICALCACTVS3.385CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
SMILESCACTVS3.385CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
SMILES_CANONICALOpenEye OEToolkits2.0.7CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
SMILESOpenEye OEToolkits2.0.7CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC

222624

PDB entries from 2024-07-17

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