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Cholic acid

View entire compound with spectra: 6 NMR, 3 FTIR, 1 Raman, and 3 MS (GC)

Cholic acid
SpectraBase Compound ID HPYHBX1QDqU
InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
InChIKey BHQCQFFYRZLCQQ-OELDTZBJSA-N
Mol Weight 408.6 g/mol
Molecular Formula C24H40O5
Exact Mass 408.287574 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 671E8LSCXQ8
Name Cholic acid
Source of Sample Aldrich Chemical Company, Inc., Milwaukee, Wisconsin
Comments Tentative assignment; Some carbon atoms are unassigned
Copyright Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C24H40O5
InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
InChIKey BHQCQFFYRZLCQQ-OELDTZBJSA-N
Melting Point 200-201C
Molecular Weight 408.58
Solvent Polysol; Reference=TMS Spectrometer= Varian CFT-20
Synonyms 5B-CHOLANIC ACID, 3A,7A,12A-TRIHYDROXY-,