RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0161481
RefMet name	Cephacetrile sodium
Systematic name	sodium;(6R,7R)-3-(acetoxymethyl)-7-[(2-cyanoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Synonyms	PubChem Synonyms
Exact mass	361.034454 (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	C13H12N3NaO6S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	71069 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C13H13N3O6S.Na/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21;/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21);/ q;+1/p-1/t9-,12-;/m1./s1
InChIKey	GXCRUTWHNMMJEK-WYUVZMMLSA-M	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H]([C@H]2SC1)NC(=O)CC#N.[Na+] Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Distribution of Cephacetrile sodium 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 Cephacetrile sodium
External Links
Pubchem CID	23668837
ChEBI ID	31364
KEGG ID	C12691
HMDB ID	HMDB0015484
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)