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CHEBI:18229 - deacetoxycephalosporin C

ChEBI IDCHEBI:18229
ChEBI Namedeacetoxycephalosporin C
Stars
Secondary ChEBI IDsCHEBI:4334, CHEBI:14097
Last Modified28 July 2014
DownloadsMolfile
FormulaC14H19N3O6S
Net Charge0
Average Mass357.388
Monoisotopic Mass357.09946
SMILES[H][C@]12SCC(C)=C(C(=O)O)N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(=O)O
InChIInChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/t7-,9-,12-/m1/s1
InChIKeyNNQIJOYQWYKBOW-JWKOBGCHSA-N
Roles Classification
Biological Roles:
drug allergen  Any drug which causes the onset of an allergic reaction.
antimicrobial agent  A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
antimicrobial agent  A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
Application:
drug allergen  Any drug which causes the onset of an allergic reaction.
ChEBI Ontology
Outgoing Relation(s)
deacetoxycephalosporin C (CHEBI:18229) has functional parent cephalosporin C (CHEBI:15776)
deacetoxycephalosporin C (CHEBI:18229) is a cephalosporin (CHEBI:23066)
deacetoxycephalosporin C (CHEBI:18229) is conjugate acid of deacetoxycephalosporin C(1−) (CHEBI:58415)
Incoming Relation(s)
deacetoxycephalosporin C(1−) (CHEBI:58415) is conjugate base of deacetoxycephalosporin C (CHEBI:18229)
IUPAC Name 
(6R,7R)-7-{[(5R)-5-amino-5-carboxypentanoyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Synonyms  Source
Deacetoxycephalosporin CKEGG COMPOUND
DAOCKEGG COMPOUND
De(acetyloxy)cephalosporin CChemIDplus
Desacetoxycephalosphorin CChemIDplus
Manual XrefsDatabases
C06565KEGG COMPOUND
DB03938DrugBank
P1CPDBeChem
Registry NumbersSources
CAS:26924-74-3ChemIDplus
CAS:26924-74-3KEGG COMPOUND