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- ChemComp-PEK: (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)... -

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Basic information

EntryDatabase: PDB chemical components / ID: PEK
NameName: (1S)-2-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(stearoyloxy)methyl]ethyl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
Synonyms: PHOSPHATIDYLETHANOLAMINE; 2-ARACHIDONOYL-1-STEAROYL-SN-GLYCEROL-3-PHOSPHOETHANOLAMINE
Commentphospholipid*YM

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Chemical information

Composition
Formula: C43H78NO8P / Number of atoms: 131 / Formula weight: 768.055 / Formal charge: 0
Others

1v54

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PEK / Model coordinates PDB-ID: 1V54
History
Create componentDec 2, 2003
Modify descriptorJun 4, 2011
Modify synonymsMay 27, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / CompTox / HMDB / LipidMaps / Metabolights / NMRShiftDB / PubChem / Rhea / SureChEMBL / SwissLipids / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(OCC(OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(OCCN)O)CCCCCCCCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OCCN)OC(=O)CCC\C=C/C/C=C\C\C=C/C/C=C\CCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03ANRKEHNWXKCXDB-BHFWLYLHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R)-2-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(octadecanoyloxy)methyl]ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
OpenEye OEToolkits 1.5.0[(2R)-1-(2-aminoethoxy-hydroxy-phosphoryl)oxy-3-octadecanoyloxy-propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

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