Dataset

Nalbuphine

This MassBank record with Accession MSBNK-Waters-WA001518 contains the MS mass spectrum of Nalbuphine with the InChIkey NETZHAKZCGBWSS-CEDHKZHLSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16+,19-,20-,21+/m0/s1
SMILES C(C1)CC1CN(C6)C(C4)C(O)(C5)C(C6)(C(C(O)C5)2)c(c34)c(c(O)cc3)O2
InChI Key NETZHAKZCGBWSS-CEDHKZHLSA-N
Molecular Formula C21H27NO4
Exact Mass 357.194 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-WA001518
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:46:56.721268
MetadataModified 2024-01-11T22:46:56.896541
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
5311304 PubChem
PD009692 ProbesDrugs
L2T84IQI2K FDA SRS
DB00844 DrugBank
14828107 PubChem: Thomson Pharma
20594-83-6 ACToR
SCHEMBL3766 SureChEMBL
14828108 PubChem: Thomson Pharma
LSM-3477 LINCS
J14.212C Nikkaji
1663 Guide to Pharmacology
50105085 BindingDB
NALBUPHINE DailyMed
NALBUPHINE rxnorm
NALBUPHINE HYDROCHLORIDE rxnorm
ZINC000003812989 ZINC
NALBUPHINE HYDROCHLORIDE clinicaltrials
EN-2234A clinicaltrials
NUBAIN clinicaltrials
DTXSID8023345 EPA CompTox Dashboard
1874 DrugCentral
NALBUPHINE clinicaltrials
HMDB0014982 Human Metabolome Database
147356 Brenda
nalbuphine DailyMed
CHEMBL895 ChEMBL
C07251 KEGG Ligand
7454 ChEBI
The data in this table is sourced from UniChem at EBI.