Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43121
Common Name:	Cefaclor
Systematic Name:	(6R,7R)-7-[(2R)-2-amino-2-phenylacetamido]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
RefMet Name:	Cefaclor
Synonyms:	[PubChem Synonyms]
Exact Mass:	367.0394 (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:	C15H14ClN3O4S
InChIKey:	QYIYFLOTGYLRGG-GPCCPHFNSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Lactams
ClassyFire subclass:	Beta lactams
ClassyFire direct parent:	Cephalosporins
Massbank MS spectra:	View MS spectra
SMILES:	c1ccc(cc1)[C@H](C(=O)N[C@@H]1C(=O)N2C(=C(CS[C@H]12)Cl)C(=O)O)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	51039
CHEBI ID:	3478
HMDB ID:	HMDB0014971
KEGG ID:	C06877
Chemspider ID:	46260
EPA CompTox DB:	DTXCID30209206
Plant Metabolite Hub(Pmhub):	MS000002533

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.