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CHEBI:60070 - ertapenem sodium

ChEBI IDCHEBI:60070
ChEBI Nameertapenem sodium
Stars
DefinitionThe monosodium salt of ertapenem. It is used for the treatment of moderate to severe susceptible infections including intra-abdominal and acute gynaecological infections, pneumonia, and infections of the skin and of the urinary tract. It is more stable to renal dehydropeptidase I tham imipenem, and so unlike imipenem, its use with cilastatin, which inhibits the enzyme, is not required.
Last Modified17 August 2010
SubmitterGareth Owen
DownloadsMolfile
FormulaC22H24N3O7S.Na
Net Charge0
Average Mass497.505
Monoisotopic Mass497.12327
SMILES[H][C@@]1(SC2=C(C(=O)[O-])N3C(=O)[C@]([H])([C@@H](C)O)[C@@]3([H])[C@H]2C)C[NH2+][C@]([H])(C(=O)Nc2cccc(C(=O)[O-])c2)C1.[Na+]
InChIInChI=1S/C22H25N3O7S.Na/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30;/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32);/q;+1/p-1/t9-,10-,13+,14+,15-,16-;/m1./s1
InChIKeyZXNAQFZBWUNWJM-HRXMHBOMSA-M
Roles Classification
Biological Role:
antibacterial drug  A drug used to treat or prevent bacterial infections.
Application:
antibacterial drug  A drug used to treat or prevent bacterial infections.
ChEBI Ontology
Outgoing Relation(s)
ertapenem sodium (CHEBI:60070) has part ertapenem(1−) (CHEBI:60071)
ertapenem sodium (CHEBI:60070) has role antibacterial drug (CHEBI:36047)
ertapenem sodium (CHEBI:60070) is a organic sodium salt (CHEBI:38700)
IUPAC Name 
sodium (4R,5S,6S)-3-({(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidinium-3-yl}sulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
Synonyms  Source
sodium (4R,5S,6S)-3-({(3S,5S)-5-[(m-carboxyphenyl)carbamoyl]-3-pyrrolidinyl}thio)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylateChEBI
sodium (4R,5S,6S)-3-({(3S,5S)-5-[(m-carboxylatophenyl)carbamoyl]pyrrolidinium-3-yl}sulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylateChEBI
Manual XrefsDatabases
D04049KEGG DRUG
DB00303DrugBank
Registry NumbersSources
Beilstein:8182202Beilstein
CAS:153773-82-1ChemIDplus