Dataset

Spironolactone

This MassBank record with Accession MSBNK-Waters-WA000350 contains the MS mass spectrum of Spironolactone with the InChIkey LXMSZDCAJNLERA-ZHYRCANASA-N.

Chemical Info

molecular Image
InChI InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1
SMILES C(C23[H])(SC(C)=O)CC(C(C2([H])CCC(C(C5)(OC(=O)C5)4)(C3([H])CC4)C)(C)1)=CC(=O)CC1
InChI Key LXMSZDCAJNLERA-ZHYRCANASA-N
Molecular Formula C24H32O4S
Exact Mass 416.202 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000350
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:41:56.682043
MetadataModified 2025-02-09T20:27:26.591738
MetadataPublished 2016-01-19
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
50228080 BindingDB
ATPRCL CCDC
SPIRONOLACTONE DailyMed
J4.474A Nikkaji
CAROSPIR rxnorm
ALDACTONE rxnorm
SPIRONOLACTONE rxnorm
SC-9420 clinicaltrials
SPIRONOLACTONE clinicaltrials
2875 Guide to Pharmacology
2475 DrugCentral
ALDACTONE clinicaltrials
HY-B0561 MedChemExpress
DTXSID6034186 EPA CompTox Dashboard
CHEMBL1393 ChEMBL
9241 ChEBI
SAM002264648 NIH Clinical Collection
SNL PDBe
C07310 KEGG Ligand
DB00421 DrugBank
22395181 PubChem: Drugs of the Future
HMDB0014565 Human Metabolome Database
spironolactone DailyMed
PA451483 PharmGKB
ZINC000003861599 ZINC
CB9743463 ChemicalBook
MCULE-4394091100 Mcule
5833 PubChem
SCHEMBL20939 SureChEMBL
14855731 PubChem: Thomson Pharma
14782265 PubChem: Thomson Pharma
LSM-4018 LINCS
PD002860 ProbesDrugs
496916-40-6 ACToR
27O7W4T232 FDA SRS
spironolactone Selleck
29702936 eMolecules
31590111 eMolecules
594297 eMolecules
The data in this table is sourced from UniChem at EBI.