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- ChemComp-POV: (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(tri... -

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Basic information

EntryDatabase: PDB chemical components / ID: POV
NameName: (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate
Synonyms: POPC
Composition
Formula: C42H82NO8P / Number of atoms: 134 / Formula weight: 760.076 / Formal charge: 0
Others

3k2s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: POV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3K2S
WikipediaWikipedia - POPC: POPC is a phosphatidylcholine. It is a diacylglycerol and phospholipid...
History
Create componentMar 17, 2010
Modify descriptorJun 4, 2011
External linksChemSpider / TOXNET, NIH / PubChem

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(OCC(OC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C)CCCCCCCCCCCCCCC
CACTVS 3.370CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC

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SMILES CANONICAL

CACTVS 3.370CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC

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InChI

InChI 1.03InChI=1S/C42H82NO8P/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/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m0/s1

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InChIKey

InChI 1.03WTJKGGKOPKCXLL-PFDVCBLKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate
OpenEye OEToolkits 1.7.0[(2S)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxy-propyl] 2-(trimethylazaniumyl)ethyl phosphate

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