Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69440
Common Name:	Hypoxylone
Systematic Name:	2-(4,5-dihydroxy-1-naphthyl)-5-hydroxy-naphthalene-1,4-dione
RefMet Name:	Hypoxylone
Synonyms:	C10355; AC1L9DC8 [PubChem Synonyms]
Exact Mass:	332.0685 (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:	C20H12O5
InChIKey:	DWPXLJQPGHLLCH-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Naphthalenes [C0000023]
ClassyFire subclass:	Naphthoquinones [C0000153]
ClassyFire direct parent:	Naphthoquinones [C0000153]
SMILES:	c1cc2c(ccc(c2c(c1)O)O)C1=CC(=O)c2c(cccc2O)C1=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442747
KEGG ID:	C10355
EPA CompTox DB:	DTXCID50283028
Plant Metabolite Hub(Pmhub):	MS000021579

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