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- ChemComp-LPE: 1-O-OCTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE -

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Basic information

EntryDatabase: PDB chemical components / ID: LPE
NameName: 1-O-octadecyl-sn-glycero-3-phosphocholine / Synonyms: LPC-ETHER

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Chemical information

Composition
Formula: C26H57NO6P / Number of atoms: 91 / Formula weight: 510.708 / Formal charge: 1
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: LPE
History
Create componentMar 29, 2002
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / DrugBank / Nikkaji / PubChem / SureChEMBL / ZINC / 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=P(OCC(O)COCCCCCCCCCCCCCCCCCC)(OCC[N+](C)(C)C)O
CACTVS 3.341CCCCCCCCCCCCCCCCCCOC[CH](O)CO[P](O)(=O)OCC[N+](C)(C)C
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C26H56NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h26,28H,5-25H2,1-4H3/p+1/t26-/m1/s1

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InChIKey

InChI 1.03XKBJVQHMEXMFDZ-AREMUKBSSA-O

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SYSTEMATIC NAME

ACDLabs 10.04(4S,7R)-4,7-dihydroxy-N,N,N-trimethyl-3,5,9-trioxa-4-phosphaheptacosan-1-aminium 4-oxide
OpenEye OEToolkits 1.5.02-[hydroxy-[(2R)-2-hydroxy-3-octadecoxy-propoxy]phosphoryl]oxyethyl-trimethyl-azanium

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