Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44554
Common Name:	Juglone
Systematic Name:	5-hydroxy-1,4-dihydronaphthalene-1,4-dione
RefMet Name:	Juglone
Synonyms:	[PubChem Synonyms]
Exact Mass:	174.0317 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C10H6O3
InChIKey:	KQPYUDDGWXQXHS-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Aromatic polyketides
LIPID MAPS subclass:	Naphthalenes and naphthoquinones
SMILES:	c1cc2C(=O)C=CC(=O)c2c(c1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3806
CHEBI ID:	15794
HMDB ID:	HMDB0030773
KEGG ID:	C03840
Chemspider ID:	3674
MetaCyc ID:	HYDROXYNAPHTHOQUINONE
EPA CompTox DB:	DTXCID8011504
Plant Metabolite Hub(Pmhub):	MS000011188
PhytoHub ID:	PHUB001680

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y