Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37483
Common Name:	Xanthurenic acid
Systematic Name:	4,8-dihydroxyquinoline-2-carboxylic acid
RefMet Name:	Xanthurenic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	205.0375 (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:	C10H7NO4
InChIKey:	FBZONXHGGPHHIY-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Quinolines and derivatives [C0001253]
ClassyFire subclass:	Quinoline carboxylic acids [C0002552]
ClassyFire direct parent:	Quinoline carboxylic acids [C0002552]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc2c(cc(C(=O)O)nc2c(c1)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5699
CHEBI ID:	217069
HMDB ID:	HMDB0000881
KEGG ID:	C02470
Chemspider ID:	5497
METLIN ID:	5841
MetaCyc ID:	XANTHURENATE
NP-MRD ID(NMR):	NP0001425
EPA CompTox DB:	DTXCID20221432
Plant Metabolite Hub(Pmhub):	MS000000633

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