RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0013354
RefMet namePlumbagin
Systematic name5-hydroxy-2-methylnaphthalene-1,4-dione
SynonymsPubChem Synonyms
Exact mass188.047345 (neutral)
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View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC11H8O3View other entries in RefMet with this formula
Molecular descriptors
Molfile53369 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3
InChIKeyVCMMXZQDRFWYSE-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESCC1=CC(=O)c2c(cccc2O)C1=O
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Chemical/Biochemical Classification
Super ClassPolyketides
Main ClassAromatic polyketides
Sub ClassNaphthalenes and naphthoquinones
Distribution of Plumbagin in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting Plumbagin
External Links
Pubchem CID10205
ChEBI ID8273
KEGG IDC10387
HMDB IDHMDB0256646
MetaCyc IDCPD-4461
Spectral data for Plumbagin standards
MassBank(EU)View MS spectra
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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