Dataset

Prednisolone

This MassBank record with Accession MSBNK-Waters-WA002341 contains the MS mass spectrum of Prednisolone with the InChIkey OIGNJSKKLXVSLS-VWUMJDOOSA-N.

Chemical Info

InChI	InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
SMILES	OCC(=O)C(O)(C4)C(C)(C3)C([H])(C4)C([H])(C1)C([H])(C(O)3)C(C)(C=2)C(=CC(=O)C2)C1
InChI Key	OIGNJSKKLXVSLS-VWUMJDOOSA-N
Molecular Formula	C21H28O5
Exact Mass	360.194 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA002341
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:47:50.993396
MetadataModified	2024-01-11T22:47:51.194238
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
SCHEMBL3233	SureChEMBL
2866	Guide to Pharmacology
JIWPEL	CCDC
J39.548J	Nikkaji
5755	PubChem
14876794	PubChem: Thomson Pharma
PD002902	ProbesDrugs
prednisolone	Atlas
14876795	PubChem: Thomson Pharma
LSM-24954	LINCS
Prednisolone(Hydroretrocortine)	Selleck
PA451096	PharmGKB
9PHQ9Y1OLM	FDA SRS
DTXSID9021184	EPA CompTox Dashboard
LMST02030179	LipidMaps
2245	DrugCentral
ZINC000003833821	ZINC
19190	BindingDB
TUA	PDBe
PREDNISOLONE	DailyMed
PRED-G	rxnorm
PREDNISOLONE	rxnorm
METI-DERM	clinicaltrials
PREDNISOLONE	clinicaltrials
DELTA-CORTEF	clinicaltrials
DELTACORTRIL	clinicaltrials
STERANE	clinicaltrials
HY-17463	MedChemExpress
CORTALONE	clinicaltrials
12663	Brenda
HMDB0014998	Human Metabolome Database
145212	Brenda
104300	Brenda
90422	Brenda
MTBLC8378	Metabolights
31999	Brenda
prednisolone	DailyMed
CB4109000	ChemicalBook
DB00860	DrugBank
C07369	KEGG Ligand
CHEMBL131	ChEMBL
SAM002264639	NIH Clinical Collection
8378	ChEBI
12012573	PubChem: Drugs of the Future
511677	eMolecules
36644749	eMolecules
30512726	eMolecules
31411129	eMolecules
The data in this table is sourced from UniChem at EBI.