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Substance Name: 2-Hexadecanoylamino-4-nitrophenylphosphorylcholine
RN: 60438-73-5
InChIKey: CDTKXKMMWVIQDN-UHFFFAOYSA-N

Note

  • Sphingomyelin analog cleaved by sphingomyelinase used for detection of homozygotes and heterozygous carriers of Niemann-Pick disease.

Molecular Formula

  • C27-H49-N3-O7-P.H-O

Molecular Weight

  • 575.679
 
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Names and Synonyms

Name of Substance

  • 2-Hexadecanoylamino-4-nitrophenylphosphorylcholine

Synonym

  • EINECS 262-234-1

Systematic Names

  • (2-((Hydroxy(4-nitro-2-(palmitoylamino)phenoxy)phosphinyl)oxy)ethyl)trimethylammonium hydroxide
  • 2-((Hydroxy(4-nitro-2-((1-oxohexadecyl)amino)phenoxy)phosphinyl)oxy)-N,N,N-trimethylethanaminium, hydroxide

Registry Numbers

CAS Registry Number

  • 60438-73-5

System Generated Number

  • 0060438735

Molecular Formulas

Molecular Formula

  • C27-H49-N3-O7-P.H-O

Molecular Formula Fragments

  • C27-H49-N3-O7-P
  • COMPONENT
  • H-O

Structure Descriptors

InChI

1S/C27H48N3O7P.H2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(31)28-25-23-24(29(32)33)19-20-26(25)37-38(34,35)36-22-21-30(2,3)4;/h19-20,23H,5-18,21-22H2,1-4H3,(H-,28,31,34,35);1H2

InChIKey

CDTKXKMMWVIQDN-UHFFFAOYSA-N

Smiles

[N+](CCO[P@@](=O)(Oc1c(cc(cc1)[N+](=O)[O-])NC(CCCCCCCCCCCCCCC)=O)O)(C)(C)C.[OH-]