Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43546
Common Name:	Ceftibuten
Systematic Name:	(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
RefMet Name:	Ceftibuten
Synonyms:	[PubChem Synonyms]
Exact Mass:	410.0355 (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:	C15H14N4O6S2
InChIKey:	UNJFKXSSGBWRBZ-BJCIPQKHSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Lactams [C0000160]
ClassyFire subclass:	Beta lactams [C0000162]
ClassyFire direct parent:	Cephalosporins [C0000173]
SMILES:	C(=C(\c1csc(N)n1)/C(=O)N[C@@H]1C(=O)N2C(=CCS[C@H]12)C(=O)O)/CC(=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5282242
CHEBI ID:	3510
HMDB ID:	HMDB0015485
KEGG ID:	C08117
Chemspider ID:	4445419
EPA CompTox DB:	DTXCID70810375
Plant Metabolite Hub(Pmhub):	MS000019743

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