Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49668
Common Name:	Oxmetidine
Systematic Name:	5-(2H-1,3-benzodioxol-5-ylmethyl)-2-[(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)imino]-1,2-dihydropyrimidin-4-ol
RefMet Name:	Oxmetidine
Synonyms:	[PubChem Synonyms]
Exact Mass:	399.1365 (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:	C19H21N5O3S
InChIKey:	YTBDPHYVGACIPC-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzodioxoles [C0000296]
ClassyFire subclass:	Benzodioxoles [C0000296]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	Cc1c(CSCCNc2[nH]cc(Cc3ccc4c(c3)OCO4)c(=O)n2)nc[nH]1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	51710
CHEBI ID:	7847
HMDB ID:	HMDB0041970
KEGG ID:	C11803
Chemspider ID:	46799
EPA CompTox DB:	DTXCID80145640
Plant Metabolite Hub(Pmhub):	MS000022588

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