Dataset

Taurocholic acid

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N109416_2347 contains the MS2 mass spectrum of Taurocholic acid with the InChIkey WBWWGRHZICKQGZ-HZAMXZRMSA-N.

Chemical Info

InChI	InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,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([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI Key	WBWWGRHZICKQGZ-HZAMXZRMSA-N
Molecular Formula	C26H45NO7S
Exact Mass	515.292 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_N109416_2347
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:29:36.953191
MetadataModified	2024-01-11T09:29:37.102734
MetadataPublished	2022-04-07

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
28865	ChEBI
CHEMBL224867	ChEMBL
4546	Guide to Pharmacology
4547	Guide to Pharmacology
J8.603G	Nikkaji
tchola	Recon
LSM-5866	LINCS
15805741	PubChem: Thomson Pharma
6675	PubChem
PD048547	ProbesDrugs
5E090O0G3Z	FDA SRS
TCH	PDBe
113341-22-3	ACToR
SCHEMBL3705	SureChEMBL
105693	Brenda
CB2133861	ChemicalBook
HMDB0000036	Human Metabolome Database
DTXSID00883259	EPA CompTox Dashboard
DB04348	DrugBank
2289	Brenda
1260	Brenda
45181	Brenda
154398	Brenda
153413	Brenda
MTBLC28865	Metabolights
230117	Brenda
230118	Brenda
ZINC000008214684	ZINC
HY-B1788	MedChemExpress
LMST05040001	LipidMaps
50375594	BindingDB
The data in this table is sourced from UniChem at EBI.