PEK

(1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE

Created: 2003-12-02
Last modified:  2020-05-27

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count131
Chiral Atom Count2
Bond Count130
Aromatic Bond Count0
2D diagram of PEK
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE
SynonymsPHOSPHATIDYLETHANOLAMINE; 2-ARACHIDONOYL-1-STEAROYL-SN-GLYCEROL-3-PHOSPHOETHANOLAMINE
Systematic Name (OpenEye OEToolkits)[(2R)-1-(2-aminoethoxy-hydroxy-phosphoryl)oxy-3-octadecanoyloxy-propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
FormulaC43 H78 N O8 P
Molecular Weight768.055
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(OCC(OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(OCCN)O)CCCCCCCCCCCCCCCCC
SMILESCACTVS3.341CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
SMILESOpenEye OEToolkits1.5.0CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
Canonical SMILESCACTVS3.341 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OCCN)OC(=O)CCC\C=C/C/C=C\C\C=C/C/C=C\CCCCC
Canonical SMILESOpenEye OEToolkits1.5.0 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
InChIInChI1.03 InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,41H,3-10,12,14-16,18,20-21,23,25-27,29,31-40,44H2,1-2H3,(H,47,48)/b13-11-,19-17-,24-22-,30-28-/t41-/m1/s1
InChIKeyInChI1.03 ANRKEHNWXKCXDB-BHFWLYLHSA-N

Related Resource References

Resource NameReference
PubChem 5289133, 46891781
ChEBI CHEBI:79110, CHEBI:78268