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METHYL-5-BETA-CHOL-3-ENOATE
SpectraBase Compound ID HsKkhUhQsu
InChI InChI=1S/C25H40O2/c1-17(8-13-23(26)27-4)20-11-12-21-19-10-9-18-7-5-6-15-24(18,2)22(19)14-16-25(20,21)3/h5,7,17-22H,6,8-16H2,1-4H3/t17-,18+,19+,20-,21+,22+,24+,25-/m1/s1
InChIKey SWOCCXUIQRXEJJ-ZXKBGTPZSA-N
Mol Weight 372.6 g/mol
Molecular Formula C25H40O2
Exact Mass 372.302831 g/mol
Enantiomer InChIKey SWOCCXUIQRXEJJ-APBXINRGSA-N
Copyright Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Source of Sample T. Iida, Nihon University, Fukushima, Japan J. Goto and T. Nambara, Tohoku University, Sendai, Japan Magn. Reson. Chem. 31, 421(1993)
Solvent Chloroform-d; Reference=TMS; Temperature=25C Spectrometer= Jeol FX-90Q
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Solvent CDCl3
Copyright Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved.
Source of Spectrum DigiLab GmbH (C) 2024
Technique GC/MS
  • 5β-chol-3-en-24-oic acid, methyl ester
  • Lithocholic acid-M/A (-H2O) ME
  • methyl 4-((1R,3aS,3bS,5aR,9aS,9bS,11aR)-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,8,9,9a,9b,10,11,\r11a-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl)pentanoate
Title Journal or Book Year
Carbon-13 NMR spectra of bile acid derivatives. Part III. Unsaturated 5β-cholanoic acids Magnetic Resonance in Chemistry 1993

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