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Substance Name: 3-Benzoylcholic acid
RN: 118121-37-2
InChIKey: ZCCKQNFUBAJTGM-MBBAGFOSSA-N

Molecular Formula

  • C31-H44-O6

Molecular Weight

  • 512.6826
 
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Names and Synonyms

Name of Substance

  • 3-Benzoylcholic acid

Synonyms

  • (3alpha,5beta,7alpha,12alpha)-3-(Benzoyloxy)-7,12-dihydroxycholan-24-oic acid
  • 3-(Benzoyloxy)-7,12-dihydroxycholan-24-oic acid (3alpha,5beta,7alpha,12alpha)-

Systematic Name

  • Cholan-24-oic acid, 3-(benzoyloxy)-7,12-dihydroxy-, (3alpha,5beta,7alpha,12alpha)-

Registry Numbers

CAS Registry Number

  • 118121-37-2

System Generated Number

  • 0118121372

Structure Descriptors

InChI

1S/C31H44O6/c1-18(9-12-27(34)35)22-10-11-23-28-24(17-26(33)31(22,23)3)30(2)14-13-21(15-20(30)16-25(28)32)37-29(36)19-7-5-4-6-8-19/h4-8,18,20-26,28,32-33H,9-17H2,1-3H3,(H,34,35)/t18-,20+,21-,22-,23+,24+,25-,26+,28+,30+,31-/m1/s1

InChIKey

ZCCKQNFUBAJTGM-MBBAGFOSSA-N

Smiles

C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OC(=O)c5ccccc5)C)O)O)C