Almecillin (CED0045714)

Record Information
Version1.0
Creation Date2026-03-31 20:43:14 UTC
Update Date2026-08-19 01:27:14 UTC
Accession NumberCHEM057809
Identification
Common NameAlmecillin
ClassSmall Molecule
Description
Almecillin is an organic compound with the chemical formula C13H18N2O4S2 and an average molecular weight of 330.42 g/mol. Almecillin belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This compound is found in or released from three recorded sources: healthcare, pharmaceuticals & veterinary products (antibiotics), food, food processing & cookware (preparation of vinegar), and household cleaning & consumer products (non electric simulated smoking devices). Recorded exposure routes for this substance include inhalation and oral intake.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC13H18N2O4S2
Average Molecular Mass330.420 g/mol
Monoisotopic Mass330.071 g/mol
CAS Registry Number87-09-2
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)CSCC=C)C(=O)N2[C@H]1C(O)=O
InChI IdentifierInChI=1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)/t8-,9+,11-/m1/s1
InChI KeyQULKGELYPOJSLP-WCABBAIRSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-alpha amino acids and derivatives
Alternative Parents
Substituents
  • N-acyl-alpha amino acid or derivatives
  • Penam
  • Beta-lactam
  • Tertiary carboxylic acid amide
  • Thiazolidine
  • Azetidine
  • Carboxamide group
  • Lactam
  • Allyl sulfur compound
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organoheterocyclic compound
  • Dialkylthioether
  • Thioether
  • Hemithioaminal
  • Sulfenyl compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organooxygen compound
  • Organosulfur compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic oxide
  • Carbonyl group
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
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
SpectraNot Available
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
8138.0Log mg/kg[4600:14000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
233BrushesPersonal care & cosmeticsNot Available
306AntibioticsHealthcare, pharmaceuticals & veterinary productsNot Available
548Preparation Of VinegarFood, food processing & cookwareNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot 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)3.34752
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)229.032
Click to view 3D structureBeta-lactamase ACC-4A4ZYU9Escherichia coliPredicted (SEA)0.389246
Click to view 3D structureEfflux transporterQ3S5C3Salmonella newportPredicted (SEA)0.233548
Click to view 3D structureClass C beta-lactamase CMY-36Q48435Klebsiella pneumoniaePredicted (SEA)0.233548
Beta-lactamase TEM structureClick to view 3D structureBeta-lactamase TEMP62593Escherichia coliPredicted (SEA)1.86838
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
Click to view 3D structureMetallo-beta-lactamase type 2P14488Bacillus cereusPredicted (SEA)1.32344
Bile salt export pump structureClick to view 3D structureBile salt export pumpO95342HumansPredicted (SEA)576.396
Click to view 3D structurePER-2 beta-lactamaseA2RP81Citrobacter freundiiPredicted (SEA)0.622794
Speckle-type POZ protein structureClick to view 3D structureSpeckle-type POZ proteinO43791HumansPredicted (SEA)30.9061
Beta-lactamase structureClick to view 3D structureBeta-lactamaseP05364Enterobacter cloacaePredicted (SEA)3.81461
Beta-lactamase structureClick to view 3D structureBeta-lactamaseP00808Bacillus licheniformisPredicted (SEA)1.01204
Click to view 3D structureBeta-lactamase bla(BEL1)Q3SAW3Pseudomonas aeruginosaPredicted (SEA)1.24559
Click to view 3D structureBeta-lactamaseA8RR46Bacillus clausiiPredicted (SEA)1.24559
Click to view 3D structureBeta-lactamaseD2SSQ3Pseudomonas aeruginosaPredicted (SEA)1.24559
Click to view 3D structureBeta-lactamase SCO-1A1E3K9Escherichia coliPredicted (SEA)1.24559
Click to view 3D structurePenB class A beta-lactamaseB8R6A5Burkholderia cenocepaciaPredicted (SEA)2.17978
Click to view 3D structureBeta-lactamaseP94958Morganella morganiiPredicted (SEA)2.17978
Click to view 3D structureCarbapenem-hydrolizing beta-lactamase SFC-1Q6JP75Serratia fonticolaPredicted (SEA)2.17978
Beta-lactamase structureClick to view 3D structureBeta-lactamaseP05193Citrobacter freundiiPredicted (SEA)1.16774
Click to view 3D structureSolute carrier family 22 member 6Q4U2R8HumansPredicted (SEA)246.081
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID71365
Kegg Compound IDC17405
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References