Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42794
Common Name:	Ceftazidime
Systematic Name:	1-{[(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-2-carboxylato-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}pyridin-1-ium
RefMet Name:	Ceftazidime
Synonyms:	[PubChem Synonyms]
Exact Mass:	546.0991 (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:	C22H22N6O7S2
InChIKey:	ORFOPKXBNMVMKC-DWVKKRMSSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Lactams [C0000160]
ClassyFire subclass:	Beta lactams [C0000162]
ClassyFire direct parent:	Cephalosporins [C0000173]
Massbank MS spectra:	View MS spectra
SMILES:	CC(C)(C(=O)O)O/N=C(/c1csc(N)n1)C(=O)N[C@@H]1C(=O)N2C(=C(C[n+]3ccccc3)CS[C@H]12)C(=O)[O-]
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5481173
CHEBI ID:	3508
HMDB ID:	HMDB0014582
KEGG ID:	C06889
Chemspider ID:	4587145
EPA CompTox DB:	DTXCID301319368
Plant Metabolite Hub(Pmhub):	MS000009287

Calculated physicochemical properties (?):

Heavy Atoms:	37
Rings:	4
Aromatic Rings:	2
Rotatable Bonds:	9
van der Waals Molecular volume:	453.43 Å3 molecule-1
Toplogical Polar Sufrace Area:	191.22 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	11
logP:	0.48
Molar Refractivity:	134.40
Fraction sp3 Carbons:	0.32
sp3 Carbons:	7

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