Dataset

Plumbagin

This MassBank record with Accession MSBNK-Washington_State_Univ-BML81980 contains the MS mass spectrum of Plumbagin with the InChIkey VCMMXZQDRFWYSE-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3
SMILES	CC1=CC(=O)C2=C(C1=O)C=CC=C2O
InChI Key	VCMMXZQDRFWYSE-UHFFFAOYSA-N
Molecular Formula	C11H8O3
Exact Mass	188.047 g/mol

Data and Resources

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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-BML81980
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:27:12.745083
MetadataModified	2024-01-11T22:27:12.912791
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
50012070	BindingDB
MCULE-9327502882	Mcule
LSM-37061	LINCS
ZINC000000058187	ZINC
DTXSID8075413	EPA CompTox Dashboard
HY-N1497	MedChemExpress
75845	Brenda
CB4144779	ChemicalBook
90R	PDBe
87380	Brenda
13248	Brenda
2580	Brenda
154310	Brenda
63316	Brenda
MTBLC8273	Metabolights
5502	Brenda
14748463	PubChem: Thomson Pharma
SCHEMBL34186	SureChEMBL
481-42-5	ACToR
10205	PubChem
PCUR-101	clinicaltrials
DB17048	DrugBank
PD000609	ProbesDrugs
YAS4TBQ4OQ	FDA SRS
J5.778I	Nikkaji
7003	Guide to Pharmacology
10116804	NMRShiftDB
PVVAQS	CCDC
HMDB0256646	Human Metabolome Database
C10387	KEGG Ligand
CHEMBL295316	ChEMBL
8273	ChEBI
593770	eMolecules
The data in this table is sourced from UniChem at EBI.