Taurolithocholic acid

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Systematic / IUPAC Name: 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-Hydroxy-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: Reference14110

Other Names: AA-2820

Formula: C26H45NO5S

Class: Steroids/Vitamins/Hormones Endogenous Metabolites

Spectral Data

Taurolithocholic 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 1340
Tandem Spectra MS1, MS2, MS3, MS4, MS5
Ionization Methods NSI
Analyzers FT
Last Modification 11/4/2026 3:56:44 PM
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Identificators

InChI InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1
InChI Key QBYUNVOYXHFVKC-GBURMNQMSA-N
Canonical SMILES C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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Other Names AA-2820

In Other Databases

PubChem 439763
ChemSpider 388820
KEGG C02592
ChEBI CHEBI:36259
LipidsMAPs LMST05040003
ChEMBL CHEMBL408701
Wikipedia Taurolithocholic acid