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CHEBI:53670 - cefotaxime(1−)

Default Structure
ChEBI IDCHEBI:53670
ChEBI Namecefotaxime(1−)
Stars
ASCII Namecefotaxime(1-)
DefinitionA cephalosporin carboxylic acid anion having acetoxymethyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side-groups, formed by proton loss from the carboxy group of the cephalosporin cefotaxime.
Last Modified27 May 2014
SubmitterSteve
DownloadsMolfile
FormulaC16H16N5O7S2
Net Charge-1
Average Mass454.466
Monoisotopic Mass454.04966
SMILES[H][C@]12SCC(COC(C)=O)=C(C(=O)[O-])N1C(=O)[C@H]2NC(=O)/C(=N\OC)c1csc(N)n1
InChIInChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/p-1/b20-9-/t10-,14-/m1/s1
InChIKeyGPRBEKHLDVQUJE-QSWIMTSFSA-M
ChEBI Ontology
Outgoing Relation(s)
cefotaxime(1−) (CHEBI:53670) is a cephalosporin carboxylic acid anion (CHEBI:52440)
cefotaxime(1−) (CHEBI:53670) is conjugate base of cefotaxime (CHEBI:204928)
Incoming Relation(s)
cefotaxime sodium (CHEBI:3498) has part cefotaxime(1−) (CHEBI:53670)
cefotaxime (CHEBI:204928) is conjugate acid of cefotaxime(1−) (CHEBI:53670)
IUPAC Name 
3-(acetoxymethyl)-7β-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3,4-didehydrocepham-4-carboxylate
Synonym  Source
(6R,7R)-3-(acetoxymethyl)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylateIUPAC
Registry NumbersSources
Gmelin:1794119Gmelin
Reaxys:8174207Reaxys