BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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L-alpha-Phosphatidylcholine

Graphical representations:

L-alpha-Phosphatidylcholine image

Molecular Formula: C42 H80 N O8 P

Natural Isotopic Abundance Mass: 758.060261

Mono-Isotopic Molecular Masses:

  • C12N14: 757.56215506
  • C13N14: 799.7030582476
  • C12N15: 758.5591899532
  • C13N15: 800.7000931408

InCHi String:

canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC

isomeric SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC

PUBCHEM iupac NAME
[(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME
[(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

PUBCHEM iupac CAS NAME
[(2R)-3-(1-oxohexadecoxy)-2-[(9E,12E)-1-oxooctadeca-9,12-dienoxy]propyl] 2-(trimethylammonio)ethyl phosphate

PUBCHEM iupac SYSTEMATIC NAME
[(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-propyl] 2-(trimethylazaniumyl)ethyl phosphate

PubChem Substance (SID):   160963346   24874850   7983079
PubChem Compound (CID):   16213884
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 8002-43-5   Beilstein Registry Number 5209585   EC 232-307-2   Sigma-Aldrich 61752_FLUKA   ChemSpider 17341551   LipidMAPS LMGP01010592

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.