Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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2-[2,3-di(hexanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium synonyms



Graphical representations:

2-[2,3-di(hexanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium image

View large 3D structure

Molecular Formula: C20H41NO8P+

Natural Isotopic Abundance Mass: 454.515201000001

Mono-Isotopic Molecular Masses:

  • C12N14: 454.256978907001
  • C13N14: 474.324075667001
  • C12N15: 455.254013800001
  • C13N15: 475.321110560001

InChI String: InChI=1S/C20H40NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18H,6-17H2,1-5H3/p+1/t18-/m0/s1


PubChem Substance (SID):   n/a
PubChem Compound (CID):   124161
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
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,