Dataset

Naltrexone

This MassBank record with Accession MSBNK-Waters-WA000762 contains the MS mass spectrum of Naltrexone with the InChIkey DQCKKXVULJGBQN-XFWGSAIBSA-N.

InChI	InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
SMILES	Oc(c6)c(O5)c(c(c6)3)C(C1)(C45)C(O)(CCC(=O)4)C(C3)N(CC(C2)C2)C1
InChI Key	DQCKKXVULJGBQN-XFWGSAIBSA-N
Molecular Formula	C20H23NO4
Exact Mass	341.163 g/mol

Data and Resources

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000762
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:49:41.891036
MetadataModified	2024-01-11T22:49:42.040997
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
15882	Brenda
HMDB0014842	Human Metabolome Database
naltrexone	DailyMed
CB9394737	ChemicalBook
NALTREXONE HYDROCHLORIDE	clinicaltrials
DTXSID4046313	EPA CompTox Dashboard
1765	DrugCentral
NALTREXONE	clinicaltrials
VIVITROL	clinicaltrials
EN-1639A	clinicaltrials
REVIA	clinicaltrials
TREXAN	clinicaltrials
VIVITROL	rxnorm
NALTREXONE HYDROCHLORIDE	rxnorm
REVIA	rxnorm
NALTREXONE	DailyMed
60212	BindingDB
50000787	BindingDB
NALTREXONE	rxnorm
ZINC000000001773	ZINC
PD010071	ProbesDrugs
5S6W795CQM	FDA SRS
LSM-3962	LINCS
14875729	PubChem: Thomson Pharma
14753731	PubChem: Thomson Pharma
PA450588	PharmGKB
16590-41-3	ACToR
SCHEMBL34681	SureChEMBL
MCULE-7032963403	Mcule
1639	Guide to Pharmacology
J9.044A	Nikkaji
5360515	PubChem
CETQAW	CCDC
CHEMBL19019	ChEMBL
C07253	KEGG Ligand
DB00704	DrugBank
7465	ChEBI
8699294	eMolecules
The data in this table is sourced from UniChem at EBI.