RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136434
RefMet name	Aztreonam
Systematic name	(2S,3S)-3-[(2Z)-2-(2-azaniumyl-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-2-methyl-4-oxoazetidine-1-sulfonate
Synonyms	PubChem Synonyms
Exact mass	435.051854 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C13H17N5O8S2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	42729 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,1 6,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1
InChIKey	WZPBZJONDBGPKJ-VEHQQRBSSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@H]1[C@@H](C(=O)N1S(=O)(=O)[O-])NC(=O)/C(=N\OC(C)(C)C(=O)O)/c1csc([NH3+])n1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Beta lactams
Sub Class	Beta lactams
Distribution of Aztreonam in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Aztreonam
External Links
Pubchem CID	135398736
ChEBI ID	161680
KEGG ID	C06840
HMDB ID	HMDB0014499
Chemspider ID	4674940
EPA CompTox	DTXCID60810329
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)