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3,7,12-trioxo-5β-cholan-24-oic acid, sodium salt

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3,7,12-trioxo-5β-cholan-24-oic acid, sodium salt
SpectraBase Compound ID AozaiAsOpr4
InChI InChI=1S/C24H34O5.Na/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;/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29);/q;+1/p-1/t13-,14+,16-,17+,18+,22+,23+,24-;/m1./s1
InChIKey FKJIJBSJQSMPTI-CAOXKPNISA-M
Mol Weight 424.51276928 g/mol
Molecular Formula C24H33NaO5
Exact Mass 424.222568 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID IwQMKs4ZJHc
Name 3,7,12-trioxo-5β-cholan-24-oic acid, sodium salt
Source of Sample Aldrich Chemical Company, Inc., Milwaukee, Wisconsin
Comments Some carbon atoms are unassigned
Copyright Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C24H33NaO5
InChI InChI=1S/C24H34O5.Na/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;/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29);/q;+1/p-1/t13-,14+,16-,17+,18+,22+,23+,24-;/m1./s1
InChIKey FKJIJBSJQSMPTI-CAOXKPNISA-M
Molecular Weight 424.52
Solvent Deuterium oxide; Reference=Dioxane Spectrometer= Varian CFT-20
Synonyms DEHYDROCHOLIC ACID, SODIUM SALT 5B-CHOLANIC ACID, 3,7,12-DIOXO-, SODIUM SALT