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- ChemComp-L9R: (2S)-3-(octadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(tri... -

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Basic information

EntryDatabase: PDB chemical components / ID: L9R
NameName: (2S)-3-(octadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate
Synonyms: 1-stearoyl-2-oleoyl-sn-glycero-3-phosphocholine
CommentSOPC, phospholipid*YM

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Chemical information

Composition
Formula: C44H86NO8P / Number of atoms: 140 / Formula weight: 788.129 / Formal charge: 0
Others

3l9r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L9R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3L9R
History
Create componentMar 19, 2010
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / 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 12.01O=C(OCC(OC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCC
CACTVS 3.370CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC

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SMILES CANONICAL

CACTVS 3.370CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCCCCCC(=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/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,42H,6-20,22,24-41H2,1-5H3/b23-21-/t42-/m0/s1

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InChIKey

InChI 1.03ATHVAWFAEPLPPQ-FLHXZNPISA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 4 items

PDB-3l9r:
Crystal structure of bovine CD1b3 with endogenously bound ligands

PDB-3m7o:
Crystal structure of mouse MD-1 in complex with phosphatidylcholine

PDB-7tzc:
A drug and ATP binding site in type 1 ryanodine receptor

PDB-9e17:
Structure of RyR1 in the primed state in the presence of caffeine (reprocessed/reanalyzed from EMPIAR-10997, 7TZC, EMD-26205)

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