Moxalactam disodium (CHEM018425)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:14:41 UTC
Update Date2016-11-09 01:15:48 UTC
Accession NumberCHEM018425
Identification
Common NameMoxalactam disodium
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Latamoxef sodiumKegg
LMOXKegg
MoxamKegg
ShiomarinKegg
Disodium 2-carboxy-N-[(6R,7R)-2-carboxy-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(4-oxidophenyl)ethanecarboximidic acidGenerator
Disodium 2-carboxy-N-[(6R,7R)-2-carboxy-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulphanyl]methyl}-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(4-oxidophenyl)ethanecarboximidateGenerator
Disodium 2-carboxy-N-[(6R,7R)-2-carboxy-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulphanyl]methyl}-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(4-oxidophenyl)ethanecarboximidic acidGenerator
1 OxacephalosporinMeSH
1-OxacephalosporinMeSH
Disodium latamoxefMeSH
Disodium moxalactamMeSH
Disodium, moxalactamMeSH
FestamoxinMeSH
LamoxactamMeSH
LatamoxefMeSH
Latamoxef, disodiumMeSH
MoxalactamMeSH
Moxalactam, disodiumMeSH
Chemical FormulaC20H18N6Na2O9S
Average Molecular Mass564.440 g/mol
Monoisotopic Mass564.065 g/mol
CAS Registry Number64953-12-4
IUPAC Namedisodium 2-carboxy-N-[(6R,7R)-2-carboxy-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(4-oxidophenyl)ethanecarboximidate
Traditional Namedisodium 2-carboxy-N-[(6R,7R)-2-carboxy-7-methoxy-3-{[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(4-oxidophenyl)ethanecarboximidate
SMILES[Na+].[Na+].[H]C(C(O)=O)(C([O-])=N[C@]1(OC)C(=O)N2C(C(O)=O)=C(CSC3=NN=NN3C)CO[C@]12[H])C1=CC=C([O-])C=C1
InChI IdentifierInChI=1S/C20H20N6O9S.2Na/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9;;/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32);;/q;2*+1/p-2/t12?,18-,20+;;/m1../s1
InChI KeyGRIXGZQULWMCLU-HUTAOCTPSA-L
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
  • Phenylacetamide
  • Oxacephem
  • Aryl thioether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkylarylthioether
  • Phenol
  • 1,3-dicarbonyl compound
  • Monocyclic benzene moiety
  • Benzenoid
  • Dicarboxylic acid or derivatives
  • Tetrazole
  • Tertiary carboxylic acid amide
  • Azole
  • Beta-lactam
  • Heteroaromatic compound
  • Azetidine
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid salt
  • Lactam
  • Oxacycle
  • Carboxylic acid
  • Azacycle
  • Organic alkali metal salt
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Thioether
  • Organonitrogen compound
  • Organic sodium salt
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Organic oxide
  • Organic salt
  • Organic zwitterion
  • Carbonyl group
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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 Solubility0.86 g/LALOGPS
logP0.74ALOGPS
logP0.99ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)2.64ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area215.45 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity155.33 m³·mol⁻¹ChemAxon
Polarizability46.74 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fvi-0020390000-f13e4831230cf1e0a0b5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fb9-0790000000-61e07a889d7261e73ac2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ik9-0930000000-2470f68d19ca46612b46Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000090000-2d00e9a4b4107aaaea31Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0000090000-2d00e9a4b4107aaaea31Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0000090000-2d00e9a4b4107aaaea31Spectrum
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 IDDBSALT001335
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 ID441242
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available