Dataset

Tauroursodeoxycholic acid

This MassBank record with Accession MSBNK-BGC_Munich-RP006202 contains the MS2 mass spectrum of Tauroursodeoxycholic acid with the InChIkey BHTRKEVKTKCXOH-LBSADWJPSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
SMILES C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI Key BHTRKEVKTKCXOH-LBSADWJPSA-N
Molecular Formula C26H45NO6S
Exact Mass 499.297 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BGC_Munich-RP006202
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:27:14.620608
MetadataModified 2025-02-08T21:14:50.818477
MetadataPublished 2017-10-21
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL272427 ChEMBL
C16868 KEGG Ligand
5D5 PDBe
4746 Guide to Pharmacology
J339.141H Nikkaji
DB08834 DrugBank
80774 ChEBI
HY-19696 MedChemExpress
LMST05040015 LipidMaps
50236230 BindingDB
CB0404332 ChemicalBook
29518 Brenda
30431 Brenda
103821 Brenda
153419 Brenda
LSM-45947 LINCS
ZINC000003914813 ZINC
154404 Brenda
MTBLC80774 Metabolights
90015 Brenda
SCHEMBL40764 SureChEMBL
9848818 PubChem
14810898 PubChem: Thomson Pharma
60026030 NMRShiftDB
14810899 PubChem: Thomson Pharma
URSODOXICOLTAURINE clinicaltrials
TAURURSODIOL clinicaltrials
60EUX8MN5X FDA SRS
PD016227 ProbesDrugs
30152149 eMolecules
594563 eMolecules
The data in this table is sourced from UniChem at EBI.