β-Muricholic acid

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Systematic / IUPAC Name: (3α,5β,6β,7β)-3,6,7-Trihydroxycholan-24-oic acid

ID: Reference9852

Other Names: 5b-Cholanic acid-3a,6b,7b-triol;
5β-Cholanic acid-3α,6β,7β-triol;
β-MCA;
b-Muricholic acid;
3,6,7-Trihydroxy-5β-cholan-24-oic acid ; more

Formula: C24H40O5

Class: Endogenous Metabolites

Spectral Data

β-Muricholic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion with FAIMS
No. of Spectral Trees 1
No. of Spectra 785
Tandem Spectra MS1, MS2, MS3
Ionization Methods NSI
Analyzers FT
Last Modification 7/30/2020 7:22:50 AM
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Identificators

InChI InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1
InChI Key DKPMWHFRUGMUKF-CRKPLTDNSA-N
Canonical SMILES CC(CCC(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C
CAS 239591
Splash
Other Names 5b-Cholanic acid-3a,6b,7b-triol;
5β-Cholanic acid-3α,6β,7β-triol;
β-MCA;
b-Muricholic acid;
3,6,7-Trihydroxy-5β-cholan-24-oic acid;
3a,6b,7b-Trihydroxy-5b-cholan-24-oate;
3a,6b,7b-Trihydroxy-5b-cholan-24-oic acid;
3a,6b,7b-Trihydroxy-5b-cholanate;
3a,6b,7b-Trihydroxy-5b-cholanic acid;
3a,6b,7b-Trihydroxy-5b-cholanoate;
3a,6b,7b-Trihydroxy-5b-cholanoic acid;
3α,6β,7β-Trihydroxy-5β-cholan-24-oic acid;
Cholan-24-oic acid, 3,6,7-trihydroxy-, (3a,5b,6b,7b)-;
Cholan-24-oic acid, 3,6,7-trihydroxy-, (3α,5β,6β,7β)-

In Other Databases

ChemSpider 4446941
PubChem 5283853
ChEBI CHEBI:81298
KEGG C17726
HMDb HMDB0000415