Dataset

Taurodeoxycholate

This MassBank record with Accession MSBNK-BGC_Munich-RP006003 contains the MS2 mass spectrum of Taurodeoxycholate with the InChIkey AWDRATDZQPNJFN-VAYUFCLWSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
SMILES C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI Key AWDRATDZQPNJFN-VAYUFCLWSA-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-RP006003
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:31:47.629546
MetadataModified 2025-02-09T08:43:45.366574
MetadataPublished 2017-10-21
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
85752426 PubChem: Thomson Pharma
60020837 NMRShiftDB
PD039445 ProbesDrugs
HY209 clinicaltrials
TUDCABIL clinicaltrials
LSM-5477 LINCS
HY-209 clinicaltrials
29935252 eMolecules
10791 Brenda
90019 Brenda
1833 Brenda
HMDB0000896 Human Metabolome Database
DTXSID00873418 EPA CompTox Dashboard
ZINC000004282168 ZINC
MTBLC9410 Metabolights
2733768 PubChem
SCHEMBL27304 SureChEMBL
CHEMBL412272 ChEMBL
9410 ChEBI
CB51236276 ChemicalBook
230119 Brenda
230120 Brenda
45178 Brenda
50375592 BindingDB
20668G0RPI FDA SRS
6SB PDBe
LMST05040013 LipidMaps
J339.140J Nikkaji
The data in this table is sourced from UniChem at EBI.