Dataset

Troglitazone

This MassBank record with Accession MSBNK-LCSB-LU070156 contains the MS2 mass spectrum of Troglitazone with the InChIkey GXPHKUHSUJUWKP-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)
SMILES CC1=C(O)C(C)=C2CCC(C)(COC3=CC=C(CC4SC(=O)NC4=O)C=C3)OC2=C1C
InChI Key GXPHKUHSUJUWKP-UHFFFAOYSA-N
Molecular Formula C24H27NO5S
Exact Mass 441.161 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-LCSB-LU070156
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T18:28:03.081745
MetadataModified 2025-02-09T14:38:40.046810
MetadataPublished 2020-08-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL408 ChEMBL
DB00197 DrugBank
9753 ChEBI
2693 Guide to Pharmacology
12013560 PubChem: Drugs of the Future
TROGLITAZONE rxnorm
CI-991 clinicaltrials
TROGLITAZONE clinicaltrials
PRELAY clinicaltrials
CS-045 clinicaltrials
HY-50935 MedChemExpress
HMDB0259292 Human Metabolome Database
DTXSID8023719 EPA CompTox Dashboard
2767 DrugCentral
J996.467C Nikkaji
REZULIN clinicaltrials
50088494 BindingDB
227109 Brenda
594751 eMolecules
5591 PubChem
PD009121 ProbesDrugs
troglitazone Atlas
14905963 PubChem: Thomson Pharma
97322-87-7 ACToR
SCHEMBL4959 SureChEMBL
PA451799 PharmGKB
LSM-4890 LINCS
83446 Brenda
CB0486895 ChemicalBook
3139 Brenda
The data in this table is sourced from UniChem at EBI.