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- ChemComp-LBN: 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine -

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Basic information

EntryDatabase: PDB chemical components / ID: LBN
NameName: 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine
Synonyms: (2R)-2-[(9Z)-9-Octadecenoyloxy]-3-(palmitoyloxy)propyl 2-(trimethylammonio)ethyl phosphate
Commentphospholipid*YM

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Chemical information

Composition
Formula: C42H82NO8P / Number of atoms: 134 / Formula weight: 760.076 / Formal charge: 0
Others

6pqo

Type: non-polymer / PDB classification: HETAIN / Three letter code: LBN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PQO
History
Create componentFeb 14, 2013
Other modificationApr 18, 2018
Other modificationJan 2, 2020
Initial releaseJan 8, 2020
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 12.01C(C(COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCCC=[C@H]CCCCCCCC)=O)OP(OCC[N+](C)(C)C)([O-])=O
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=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-/m1/s1

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InChIKey

InChI 1.03WTJKGGKOPKCXLL-VYOBOKEXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-3-(hexadecanoyloxy)-2-{[(9Z)-octadec-9-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate
OpenEye OEToolkits 2.0.7[(2~{R})-3-hexadecanoyloxy-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] 2-(trimethylazaniumyl)ethyl phosphate

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