(2s,5r,6r)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CED0098162)

Record Information
Version1.0
Creation Date2026-08-19 12:23:00 UTC
Update Date2026-08-19 12:23:00 UTC
Accession NumberCHEM185901
Identification
Common Name(2s,5r,6r)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
ClassSmall Molecule
Description
(2s,5r,6r)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This organic acid and derivative possesses the chemical formula C15H23N3O3S and an average molecular weight of 325.40 g/mol. The compound has been identified in or released from 15 recorded sources. Within the category of electrical and electronic equipment, it is found in antennas, electric switches, adjustable resistors, discharge lamps, and discharge tubes with liquid pool cathodes, among four additional sources. It is also associated with household cleaning and consumer products, specifically soap dispensers, pipe accessories, and ash trays. Additionally, the compound is present in household items such as watch chains and key rings. In the context of food, food processing, and cookware, it is recorded in the processing of meats.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC15H23N3O3S
Average Molecular Mass325.400 g/mol
Monoisotopic Mass325.146 g/mol
CAS Registry Number32887-01-7
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/t10-,11+,13-/m1/s1
InChI KeyBWWVAEOLVKTZFQ-NTZNESFSSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-00kg-9771000000-9b076aefae04fb4accc7Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0aw9-9426000000-3af5eac2474617cff944Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0209000000-8ccc98a85688a2a0d3daNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0209000000-8ccc98a85688a2a0d3daNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-2945000000-e8db09b7ad3ac5a56bc7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0400-0902000000-6ad7570ceb8947255ae2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03xr-0900000000-852ea92becf7c8c57efcNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03yl-9700000000-f94e9fae3a0ab03ab481Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0920000000-f8ce04a608c25649c7c4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-1930000000-3ba8b20b5ea1b0021394Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0059-9410000000-9e76238ee6c6023f8903Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0309000000-bb0323e9d2e52cc38082Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-002r-0912000000-b0f50e5a14d1e6391087Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03g1-2910000000-129c7c23a11f2bcee60dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0090000000-fce2a606f19d61a93af5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0890000000-47c89d1c549ec24069f4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00xu-6950000000-e944d9173c89ff24f107Not AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
5071.0Log mg/kg[2900:9000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
233BrushesPersonal care & cosmeticsNot Available
504Adjustable ResistorsElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
514Discharge LampsElectrical & Electronic EquipmentNot Available
515Discharge Tubes With Liquid Pool CathodesElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
523Gas Filled Discharge Tubes With Solid CathodeElectrical & Electronic EquipmentNot Available
531RelaysElectrical & Electronic EquipmentNot Available
533Sparking PlugsElectrical & Electronic EquipmentNot Available
552Processing MeatsFood, food processing & cookwareNot Available
554Ash TraysHousehold cleaning & consumer productsNot Available
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
564Soap DispensersHousehold cleaning & consumer productsNot Available
573Key RingsHousehold itemsNot Available
577Watch ChainsHousehold itemsNot Available
578Making CigarsIndustrial manufacturing & chemical processingNot Available
579Manufacture Of Iron Or SteelIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
590Lifeboat EquipmentMarine, shipping & aquacultureNot Available
592Marine Propulsion Or SteeringMarine, shipping & aquacultureNot Available
598Fertiliser DistributorsAgriculture & land managementNot Available
599Harvesters For PeanutsAgriculture & land managementNot Available
601Lawn MowersAgriculture & land managementNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
622Game AccessoriesRecreation & sports surfacesNot Available
627Roulette GamesRecreation & sports surfacesNot Available
630ToysRecreation & sports surfacesNot Available
634BucklesTextiles, leather & furnishingsNot Available
635ButtonsTextiles, leather & furnishingsNot Available
640Embroidering And TuftingTextiles, leather & furnishingsNot Available
644Hook Or Eye FastenersTextiles, leather & furnishingsNot Available
647Multicolour DyeingTextiles, leather & furnishingsNot Available
649Pins ClothesTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
653SewingTextiles, leather & furnishingsNot Available
655Slide FastenersTextiles, leather & furnishingsNot Available
656Snap FastenersTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Beta-lactamase structureClick to view 3D structureBeta-lactamaseP00811Escherichia coli (strain K12)Predicted (SEA)2.88042
Click to view 3D structureExtended-spectrum beta-lactamase PER-6D5HSX5Aeromonas allosaccharophilaPredicted (SEA)0.856341
Click to view 3D structureADC-14 proteinQ0VTR6Acinetobacter genomosp. 3Predicted (SEA)0.856341
Click to view 3D structureBeta-lactamase SHV-11Q7X575Escherichia coliPredicted (SEA)0.856341
Click to view 3D structureADC-16 proteinQ0VTR8Acinetobacter genomosp. 3Predicted (SEA)0.856341
Beta-lactamase TEM structureClick to view 3D structureBeta-lactamase TEMP62593Escherichia coliPredicted (SEA)1.63483
Click to view 3D structureEfflux transporterQ3S5C3Salmonella newportPredicted (SEA)0.622794
Click to view 3D structureClass C beta-lactamase CMY-36Q48435Klebsiella pneumoniaePredicted (SEA)0.622794
Click to view 3D structureBeta-lactamase bla(BEL1)Q3SAW3Pseudomonas aeruginosaPredicted (SEA)1.01204
Click to view 3D structureBeta-lactamaseA8RR46Bacillus clausiiPredicted (SEA)1.01204
Click to view 3D structureBeta-lactamaseD2SSQ3Pseudomonas aeruginosaPredicted (SEA)1.01204
Click to view 3D structureBeta-lactamase SCO-1A1E3K9Escherichia coliPredicted (SEA)1.01204
Click to view 3D structureBeta-lactamase ACC-4A4ZYU9Escherichia coliPredicted (SEA)1.08989
Click to view 3D structureMetallo-beta-lactamase type 2P14488Bacillus cereusPredicted (SEA)1.32344
Beta-lactamase structureClick to view 3D structureBeta-lactamaseP05364Enterobacter cloacaePredicted (SEA)2.95827
Beta-lactamase structureClick to view 3D structureBeta-lactamaseP00808Bacillus licheniformisPredicted (SEA)0.934191
Click to view 3D structureBeta-lactamase SHV-55Q4TVR4Klebsiella pneumoniaePredicted (SEA)0.700643
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)1967.17
Click to view 3D structureClass D beta-lactamaseQ50H31Brachyspira pilosicoliPredicted (SEA)1.01204
Click to view 3D structureBeta-lactamaseQ670S6Pseudomonas luteolaPredicted (SEA)1.01204
Click to view 3D structureBeta-lactamase SHV-72A0ZX81Klebsiella pneumoniaePredicted (SEA)1.01204
Click to view 3D structureBeta-lactamase TEM-125Q6GWS8Escherichia coliPredicted (SEA)1.01204
Click to view 3D structureExtended-spectrum beta-lactamase CTX-M-53Q2XPY6Salmonella enterica subsp. enterica serovar WesthamptonPredicted (SEA)1.01204
Click to view 3D structureGil1A4KCT8Citrobacter gilleniiPredicted (SEA)1.01204
Beta-lactamase structureClick to view 3D structureBeta-lactamaseQ9EXV5Escherichia coliPredicted (SEA)1.01204
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available