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Methyl 3a,7a,12a-trihydroxy-5b-cholan-24-oate
SpectraBase Compound ID 4MXd7G0VCoc
InChI InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1
InChIKey DLYVTEULDNMQAR-SRNOMOOLSA-N
Mol Weight 422.6 g/mol
Molecular Formula C25H42O5
Exact Mass 422.303224 g/mol
Enantiomer InChIKey DLYVTEULDNMQAR-XQXZXKLNSA-N
Copyright Copyright © 2012-2024 John Wiley & Sons, Inc. All Rights Reserved.
Source of Sample Alfa Aesar, a Johnson Matthey Company
Source of Spectrum Forensic Spectral Research
Catalog Number L05129
Technique KBr1 0.62mg
Copyright Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Source of Sample M. L. LEWBART, CROZER-CHESTER MEDICAL CENTER, CHESTER, PENNSYLVANIA
Technique KBr WAFER
Copyright Copyright © 2012-2024 John Wiley & Sons, Inc. All Rights Reserved.
Source of Sample Alfa Aesar, a Johnson Matthey Company
Source of Spectrum Forensic Spectral Research
Catalog Number L05129
Copyright Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved.
Solvent CDCl3
Copyright Copyright © 2013-2024 John Wiley & Sons, Inc. All Rights Reserved.
Source of Sample Alfa Aesar, a Johnson Matthey Company
Source of Spectrum Forensic Spectral Research
Catalog Number L05129
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Solvent CDCl3
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Solvent CH2Cl2
  • Methyl cholate
  • Cholicacid, methyl ester
  • Methyl 3a,7a,12a-trihydroxy-5b-cholanoate
  • 3-ALPHA,7-ALPHA,12-ALPHA-TRIHYDROXY-5-BETA-CHOLSAEUREMETHYLESTER
Title Journal or Book Year
Carbon‐13 NMR spectra of hydroxylated bile acid stereoisomers Organic Magnetic Resonance 1983
13C n.m.r. spectra of steroids —a survey and commentary Organic Magnetic Resonance 1977

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