Dataset

Thebaine

This MassBank record with Accession MSBNK-Washington_State_Univ-BML82450 contains the MS mass spectrum of Thebaine with the InChIkey FQXXSQDCDRQNQE-VMDGZTHMSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1
SMILES CN1CC[C@]23[C@@H]4C(=CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4)OC
InChI Key FQXXSQDCDRQNQE-VMDGZTHMSA-N
Molecular Formula C19H21NO3
Exact Mass 311.152 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML82450
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:26:36.186785
MetadataModified 2024-01-11T22:26:36.397097
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL403893 ChEMBL
9519 ChEBI
C06173 KEGG Ligand
594710 eMolecules
36096542 eMolecules
D4R PDBe
DTXSID7046099 EPA CompTox Dashboard
4569 Brenda
224032 BindingDB
MTBLC9519 Metabolights
ZINC000053199482 ZINC
J5.266C Nikkaji
TICTUU CCDC
16844769 PubChem: Thomson Pharma
85242753 PubChem: Thomson Pharma
5324289 PubChem
60032571 NMRShiftDB
14796614 PubChem: Thomson Pharma
2P9MKG8GX7 FDA SRS
115-37-7 ACToR
SCHEMBL37580 SureChEMBL
PD014000 ProbesDrugs
The data in this table is sourced from UniChem at EBI.