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Substance Name: N-(1,3,7,12-Tetrahydroxycholan-24-oyl)-2-aminopropionic acid
RN: 145644-16-2
InChIKey: KHYZGCGRKWKJSL-ARRWNMQOSA-N

Note

  • Used as a hapten for raising antisera for the detection of 1,3,7,12-tetrahydroxycholanoic acid in urine.

Molecular Formula

  • C27-H45-N-O7

Molecular Weight

  • 495.652
 
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Names and Synonyms

Name of Substance

  • N-(1,3,7,12-Tetrahydroxycholan-24-oyl)-2-aminopropionic acid

Synonyms

  • CA-1beta-ol-Apa
  • N-(1-Hydroxycholyl)-2-aminopropionic acid

Systematic Name

  • L-Alanine, N-((1beta,3alpha,5beta,7alpha,12alpha)-1,3,7,12-tetrahydroxy-24-oxocholan-24-yl)-

Registry Numbers

CAS Registry Number

  • 145644-16-2

System Generated Number

  • 0145644162

Structure Descriptors

InChI

1S/C27H45NO7/c1-13(5-8-23(33)28-14(2)25(34)35)17-6-7-18-24-19(12-22(32)27(17,18)4)26(3)15(10-20(24)30)9-16(29)11-21(26)31/h13-22,24,29-32H,5-12H2,1-4H3,(H,28,33)(H,34,35)/t13-,14+,15+,16+,17-,18?,19?,20-,21-,22+,24?,26+,27-/m1/s1

InChIKey

KHYZGCGRKWKJSL-ARRWNMQOSA-N

Smiles

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