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Substance Name: N-Cholyl-2-fluoro-beta-alanine
RN: 110501-27-4
InChIKey: XPDXADLFWGSPSP-DRRSVZEQSA-N

Note

  • Metabolite of 5-fluorouracil in bile of cancer patients.

Molecular Weight

  • 497.644
 
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Names and Synonyms

Name of Substance

  • N-Cholyl-2-fluoro-beta-alanine

Synonyms

  • Cholyl-fbal
  • Fbal cholate

Systematic Name

  • Propanoic acid, 2-fluoro-3-(((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)-

Registry Numbers

CAS Registry Number

  • 110501-27-4

System Generated Number

  • 0110501274

Structure Descriptors

InChI

1S/C27H44FNO6/c1-14(4-7-23(33)29-13-20(28)25(34)35)17-5-6-18-24-19(12-22(32)27(17,18)3)26(2)9-8-16(30)10-15(26)11-21(24)31/h14-22,24,30-32H,4-13H2,1-3H3,(H,29,33)(H,34,35)/t14-,15+,16-,17-,18?,19?,20?,21-,22+,24?,26+,27-/m1/s1

InChIKey

XPDXADLFWGSPSP-DRRSVZEQSA-N

Smiles

C([C@@H](CNC(CC[C@H]([C@H]1CC[C@@H]2[C@@H]3[C@@H](C[C@@H]4C[C@@H](CC[C@@]4([C@@H]3C[C@@H]([C@@]12C)O)C)O)O)C)=O)F)(=O)O