Tauro-β-muricholic acid

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Systematic / IUPAC Name: 2-[[(4R)-4-[(3R,5R,6S,7R,8S,9S,10R,13R,14S,17R)-3,6,7-Trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid

ID: Reference14031

Other Names: AA-2834

Formula: C26H45NO7S

Class: Therapeutics/Prescription Drugs Steroids/Vitamins/Hormones Endogenous Metabolites

Spectral Data

Tauro-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 ID-X with ETD_Cal Gateshead
No. of Spectral Trees 1
No. of Spectra 165
Tandem Spectra MS1, MS2
Ionization Methods NSI
Analyzers FT
Last Modification 8/19/2026 3:41:10 PM
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Identificators

InChI InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17-,18+,19+,20+,22+,23+,24-,25-,26-/m1/s1
InChI Key XSOLDPYUICCHJX-UZUDEGBHSA-N
Canonical SMILES C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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Other Names AA-2834

In Other Databases

PubChem 21124703
ChEBI CHEBI:133057
ChemSpider 19990615
LipidsMAPs LMST05040012