Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43491
Common Name:	Fosphenytoin
Systematic Name:	[(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)methoxy]phosphonic acid
RefMet Name:	Fosphenytoin
Synonyms:	[PubChem Synonyms]
Exact Mass:	362.0668 (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:	C16H15N2O6P
InChIKey:	XWLUWCNOOVRFPX-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Azolidines
ClassyFire subclass:	Imidazolidines
ClassyFire direct parent:	Phenylhydantoins
SMILES:	c1ccc(cc1)C1(c2ccccc2)C(=O)N(COP(=O)(O)O)C(=O)N1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	56339
CHEBI ID:	5165
HMDB ID:	HMDB0015417
KEGG ID:	C07840
Chemspider ID:	50839
EPA CompTox DB:	DTXCID7024299
Plant Metabolite Hub(Pmhub):	MS000019683

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.