Dataset

Plumbagin

This MassBank record with Accession MSBNK-Washington_State_Univ-BML81981 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-BML81981
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:14:54.638064
MetadataModified	2025-02-09T20:03:17.745541
MetadataPublished	2016-01-19
Related Molecule

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

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