Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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[(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-trimethylazaniumylethyl Phosphate

[(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-trimethylazaniumylethyl Phosphate synonyms

16:0-18:1 PC, 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine


Graphical representations:

[(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-trimethylazaniumylethyl phosphate image

View large 3D structure

Molecular Formula: C42H82NO8P

Natural Isotopic Abundance Mass: 760.076140999997

Mono-Isotopic Molecular Masses:

  • C12N14: 759.577805219002
  • C13N14: 801.718708415002
  • C12N15: 760.574840112002
  • C13N15: 802.715743308002

InChI String: InChI=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


PubChem Substance (SID):   n/a
PubChem Compound (CID):   5497103
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   LBN
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,