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- ChemComp-6PL: (4S,7R)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6PL
NameName: (4S,7R)-4-hydroxy-N,N,N-trimethyl-9-oxo-7-[(palmitoyloxy)methyl]-3,5,8-trioxa-4-phosphahexacosan-1-aminium 4-oxide
Synonyms: 1-PALMITOYL-2-STEAROYL-SN-GLYCERO-3-PHOSPHOCHOLINE
Commentphospholipid*YM

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Chemical information

Composition
Formula: C42H85NO8P / Number of atoms: 137 / Formula weight: 763.1 / Formal charge: 1
Others

2h26

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6PL / Model coordinates PDB-ID: 2H26
History
Create componentMay 24, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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)CCCCCCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCCCCCCC)CO[P](O)(=O)OCC[N+](C)(C)C
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](O)(=O)OCC[N+](C)(C)C
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C

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InChI

InChI 1.03InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3/p+1/t40-/m1/s1

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InChIKey

InChI 1.03PZNPLUBHRSSFHT-RRHRGVEJSA-O

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SYSTEMATIC NAME

ACDLabs 10.04(4S,7R)-7-[(hexadecanoyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-9-oxo-3,5,8-trioxa-4-phosphahexacosan-1-aminium 4-oxide
OpenEye OEToolkits 1.5.02-[[(2R)-3-hexadecanoyloxy-2-octadecanoyloxy-propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-azanium

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