Carumonam sodium (CHEM019197)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:54:13 UTC
Update Date2016-11-09 01:15:56 UTC
Accession NumberCHEM019197
Identification
Common NameCarumonam sodium
ClassSmall Molecule
DescriptionThe disodium salt of carumonam.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Carumonam disodium saltChEBI
CRMNKegg
AmasulinKegg
CarumonamMeSH
Chemical FormulaC12H12N6Na2O10S2
Average Molecular Mass510.360 g/mol
Monoisotopic Mass509.985 g/mol
CAS Registry Number86832-68-0
IUPAC Namedisodium 2-{[(Z)-({[(2S,3S)-2-[(C-hydroxycarbonimidoyloxy)methyl]-4-oxo-1-sulfoazetidin-3-yl]carboximidato}(2-imino-2,3-dihydro-1,3-thiazol-4-yl)methylidene)amino]oxy}acetate
Traditional Namedisodium 2-{[(Z)-({[(2S,3S)-2-[(C-hydroxycarbonimidoyloxy)methyl]-4-oxo-1-sulfoazetidin-3-yl]carboximidato}(2-imino-3H-1,3-thiazol-4-yl)methylidene)amino]oxy}acetate
SMILES[Na+].[Na+].[H][C@]1(COC(O)=N)N(C(=O)[C@@]1([H])N=C([O-])C(=N/OCC([O-])=O)\C1=CSC(=N)N1)S(O)(=O)=O
InChI IdentifierInChI=1S/C12H14N6O10S2.2Na/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26;;/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26);;/q;2*+1/p-2/b17-7-;;/t5-,8+;;/m1../s1
InChI KeyBGGXRVPCJUKHTQ-AHCAJXDVSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as monobactams. Monobactams are compounds comprising beta-lactam ring is alone and not fused to another ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactams
Sub ClassBeta lactams
Direct ParentMonobactams
Alternative Parents
Substituents
  • Monobactam
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid or derivatives
  • 2,4-disubstituted 1,3-thiazole
  • 1,3-thiazol-2-amine
  • Organic sulfuric acid or derivatives
  • Thiazole
  • Carbamic acid ester
  • Azole
  • Heteroaromatic compound
  • Carboxylic acid salt
  • Carboxamide group
  • Carbonic acid derivative
  • Amino acid
  • Azetidine
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Azacycle
  • Carboxylic acid derivative
  • Organic alkali metal salt
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic sodium salt
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic salt
  • Organic zwitterion
  • Primary amine
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP0.37ALOGPS
logP-4.8ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)-3.7ChemAxon
pKa (Strongest Basic)11.66ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area261.01 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity139.05 m³·mol⁻¹ChemAxon
Polarizability39.67 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0229-3010930000-e8d11714146b6d1fcfc7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pb9-1139400000-e0e4e646a775f1493622Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-003r-5923100000-fbbc416abd1390cda8dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000090000-48e3a0706e2d28735090Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000090000-48e3a0706e2d28735090Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0000090000-48e3a0706e2d28735090Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
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 ID31363
PubChem Compound ID9568618
Kegg Compound IDC13016
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available