Dataset

Emetine

This MassBank record with Accession MSBNK-RIKEN-PR300441 contains the MS2 mass spectrum of Emetine with the InChIkey AUVVAXYIELKVAI-CKBKHPSWSA-N.

InChI	InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1
SMILES	CC[C@H]1CN2CCC3=CC(OC)=C(OC)C=C3[C@@H]2C[C@@H]1C[C@H]1NCCC2=CC(OC)=C(OC)C=C12
InChI Key	AUVVAXYIELKVAI-CKBKHPSWSA-N
Molecular Formula	C29H40N2O4
Exact Mass	480.649 g/mol

Data and Resources

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR300441
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T20:08:30.037943
MetadataModified	2025-02-09T18:28:16.832150
MetadataPublished	2019-03-28

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
15455076	PubChem: Thomson Pharma
10219	PubChem
483-18-1	ACToR
PD010245	ProbesDrugs
LSM-2041	LINCS
60025473	NMRShiftDB
ZINC000003830747	ZINC
19546	Brenda
SCHEMBL56277	SureChEMBL
4781	ChEBI
CHEMBL50588	ChEMBL
C09421	KEGG Ligand
50216297	BindingDB
YAT	PDBe
DTXSID5022980	EPA CompTox Dashboard
J9.377G	Nikkaji
11087	Guide to Pharmacology
EMETINE HYDROCHLORIDE	rxnorm
38871	BindingDB
CB6512352	ChemicalBook
EMETINE	rxnorm
MTBLC4781	Metabolights
1001	DrugCentral
X8D5EPO80M	FDA SRS
DB13393	DrugBank
81075572	PubChem: Thomson Pharma
The data in this table is sourced from UniChem at EBI.