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PEK : Summary
Code
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PEK
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One-letter code
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X
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Molecule name
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(1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE
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Synonyms
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PHOSPHATIDYLETHANOLAMINE
2-ARACHIDONOYL-1-STEAROYL-SN-GLYCEROL-3-PHOSPHOETHANOLAMINE
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Systematic names
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Formula
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C43 H78 N O8 P
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Formal charge
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0
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Molecular weight
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768.055 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(OCC(OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(OCCN)O)CCCCCCCCCCCCCCCCC |
SMILES
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CACTVS |
3.341 |
CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC |
Canonical SMILES
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CACTVS |
3.341 |
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 SMILES
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OpenEye OEToolkits |
1.5.0 |
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 |
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IUPAC InChI | 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 |
IUPAC InChI key | ANRKEHNWXKCXDB-BHFWLYLHSA-N |
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wwPDB Information |
Atom count
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131 (53 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2003-12-02
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Last modified at
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2020-05-27
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Status
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Released
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Obsoleted
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Not Assigned
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