RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136629
RefMet name	Juglone
Systematic name	5-hydroxy-1,4-dihydronaphthalene-1,4-dione
Synonyms	PubChem Synonyms
Exact mass	174.031694 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C10H6O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	44554 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H
InChIKey	KQPYUDDGWXQXHS-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc2C(=O)C=CC(=O)c2c(c1)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Aromatic polyketides
Sub Class	Naphthalenes and naphthoquinones
Distribution of Juglone in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Juglone
External Links
Pubchem CID	3806
ChEBI ID	15794
KEGG ID	C03840
HMDB ID	HMDB0030773
Chemspider ID	3674
MetaCyc ID	HYDROXYNAPHTHOQUINONE
EPA CompTox	DTXCID8011504
PhytoHub DB	PHUB001680
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)