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Substance Name: N-Chenodeoxycholyl-2-fluoro-beta-alanine
RN: 114818-27-8
InChIKey: BILAUYJFCBEEOJ-ZMGWGPHFSA-N

Note

  • Metabolite of 5-fluorouracil.

Molecular Formula

  • C27-H44-F-N-O5

Molecular Weight

  • 481.6446
 
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Names and Synonyms

Name of Substance

  • N-Chenodeoxycholyl-2-fluoro-beta-alanine

Synonym

  • Ncdcfa

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 114818-27-8

System Generated Number

  • 0114818278

Structure Descriptors

InChI

1S/C27H44FNO5/c1-15(4-7-23(32)29-14-21(28)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)/t15-,16+,17-,18-,19?,20?,21?,22-,24?,26+,27-/m1/s1

InChIKey

BILAUYJFCBEEOJ-ZMGWGPHFSA-N

Smiles

C[C@H](CCC(=O)NCC(C(=O)O)F)[C@H]1CCC2[C@@]1(CCC3C2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C