Dataset

(S,S)-(+)-Tetrandrine

This MassBank record with Accession MSBNK-RIKEN-PR301530 contains the MS2 mass spectrum of (S,S)-(+)-Tetrandrine with the InChIkey WVTKBKWTSCPRNU-KYJUHHDHSA-N.

Chemical Info

InChI	InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1
SMILES	COC1=C2OC3=CC=C(C[C@@H]4N(C)CCC5=CC(OC)=C(OC6=C7[C@H](CC(C=C1)=C2)N(C)CCC7=CC(OC)=C6OC)C=C45)C=C3
InChI Key	WVTKBKWTSCPRNU-KYJUHHDHSA-N
Molecular Formula	C38H42N2O6
Exact Mass	622.762 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR301530
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T20:43:03.469119
MetadataModified	2024-01-11T20:43:03.637210
MetadataPublished	2019-03-28

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
C09654	KEGG Ligand
CHEMBL176045	ChEMBL
12013069	PubChem: Drugs of the Future
29541250	eMolecules
501337	eMolecules
LSM-6539	LINCS
29EX23D5AJ	FDA SRS
PD001239	ProbesDrugs
60063482	NMRShiftDB
23495-89-8	ACToR
14814177	PubChem: Thomson Pharma
Tetrandrine-Fanchinine	Selleck
518-34-3	ACToR
SCHEMBL20119	SureChEMBL
73078	PubChem
J130.138A	Nikkaji
TETRIN	CCDC
MCULE-2548279289	Mcule
50478473	BindingDB
HY-13764	MedChemExpress
DTXSID10178062	EPA CompTox Dashboard
49	ChEBI
VS4W77H3SD	FDA SRS
DB14066	DrugBank
CB9855050	ChemicalBook
DTXSID70881383	EPA CompTox Dashboard
MTBLC49	Metabolights
ZINC000028116057	ZINC
25834	Brenda
The data in this table is sourced from UniChem at EBI.