Dataset

Lithocholyltaurine

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N105812_E098 contains the MS2 mass spectrum of Lithocholyltaurine with the InChIkey QBYUNVOYXHFVKC-GBURMNQMSA-N.

Chemical Info

molecular Image
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
SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O
InChI Key QBYUNVOYXHFVKC-GBURMNQMSA-N
Molecular Formula C26H45NO5S
Exact Mass 483.302 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-Antwerp_Univ-METOX_N105812_E098
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:33:58.316177
MetadataModified 2025-02-08T18:51:11.789923
MetadataPublished 2022-04-07
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
50375593 BindingDB
230121 Brenda
230122 Brenda
HMDB0000722 Human Metabolome Database
LMST05040003 LipidMaps
4548 Guide to Pharmacology
J337.752K Nikkaji
C02592 KEGG Ligand
CHEMBL408701 ChEMBL
17425608 PubChem: Thomson Pharma
439763 PubChem
516-90-5 ACToR
PD048320 ProbesDrugs
60020921 NMRShiftDB
ZINC000004095893 ZINC
MTBLC36259 Metabolights
8194 Brenda
11157 Brenda
90013 Brenda
36259 ChEBI
SCHEMBL364160 SureChEMBL
The data in this table is sourced from UniChem at EBI.