RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118018
RefMet name	Cyclacillin
Systematic name	(2S,5R,6R)-6-[(1-aminocyclohexane)amido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Synonyms	PubChem Synonyms
Exact mass	341.140929 (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	C15H23N3O4S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	43246 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20, 21)/t8-,9+,11-/m1/s1
InChIKey	HGBLNBBNRORJKI-WCABBAIRSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC1(C)[C@H](C(=O)O)N2C(=O)[C@H]([C@H]2S1)NC(=O)C1(CCCCC1)N Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Beta lactams
Sub Class	Penicillins
Distribution of Cyclacillin in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Cyclacillin
External Links
Pubchem CID	19003
ChEBI ID	31444
KEGG ID	C12766
HMDB ID	HMDB0015135
Chemspider ID	17941
EPA CompTox	DTXCID70202998
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)