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- ChemComp-QEH: (7R)-4,7-DIHYDROXY-N,N,N-TRIMETHYL-10-OXO-3,5,9-TRIOXA-4-PHOSPHAH... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: QEH
Status

LP3

Status: Obsoleted / Replaced by: LP3
NameName: (7R)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacosan-1-aminium 4-oxide
Synonyms: L-ALPHA LYSOPHOSPHATIDYLCHOLINE,STEAROYL

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Chemical information

Composition
Formula: C26H55NO7P / Number of atoms: 90 / Formula weight: 524.691 / Formal charge: 1
Others

2rkn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: QEH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2RKN
History
Create componentOct 30, 2007
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(O)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCCCCCC(=O)OC[CH](O)CO[P](O)(=O)OCC[N+](C)(C)C
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O

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SMILES CANONICAL

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

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InChI

InChI 1.02bInChI=1/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/p+1/t25-/m1/s1/fC26H55NO7P/h30H/q+1

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InChIKey

InChI 1.02bIHNKQIMGVNPMTC-LLOMDWCMDD

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SYSTEMATIC NAME

ACDLabs 10.04(4R,7R)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacosan-1-aminium 4-oxide
OpenEye OEToolkits 1.5.02-[hydroxy-[(2R)-2-hydroxy-3-octadecanoyloxy-propoxy]phosphoryl]oxyethyl-trimethyl-azanium

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