Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49613
Common Name:	4-hydroxyphenytoin
Systematic Name:	4-(4-hydroxyphenyl)-4-phenyl-4H-imidazole-2,5-diol
Synonyms:	[PubChem Synonyms]
Exact Mass:	268.0848 (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:	C15H12N2O3
InChIKey:	XEEDURHPFVXALT-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Azolidines [C0002491]
ClassyFire subclass:	Imidazolidines [C0000250]
ClassyFire direct parent:	Phenylhydantoins [C0002282]
Massbank MS spectra:	View MS spectra
SMILES:	c1ccc(cc1)C1(c2ccc(cc2)O)C(=O)NC(=O)N1
Studies:	-

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External database links:

PubChem CID:	17732
CHEBI ID:	63804
HMDB ID:	HMDB0041905
Chemspider ID:	16756
Plant Metabolite Hub(Pmhub):	MS000103095

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