CHEBI:18229 - deacetoxycephalosporin C

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name deacetoxycephalosporin C
ChEBI ID CHEBI:18229
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:14097, CHEBI:4334
Supplier Information
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Formula C14H19N3O6S
Net Charge 0
Average Mass 357.38328
Monoisotopic Mass 357.09946
InChI InChI=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
InChIKey NNQIJOYQWYKBOW-JWKOBGCHSA-N
SMILES [H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O
Roles Classification
Biological Role(s): drug allergen
Any drug which causes the onset of an allergic reaction.
(via cephalosporin )
antimicrobial agent
A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
(via heterocyclic antibiotic )
Application(s): drug allergen
Any drug which causes the onset of an allergic reaction.
(via cephalosporin )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 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 Sources
DAOC KEGG COMPOUND
De(acetyloxy)cephalosporin C ChemIDplus
Deacetoxycephalosporin C KEGG COMPOUND
Desacetoxycephalosphorin C ChemIDplus
Manual Xrefs Databases
C06565 KEGG COMPOUND
DB03938 DrugBank
P1C PDBeChem
View more database links
Registry Number Type Source
26924-74-3 CAS Registry Number ChemIDplus
Last Modified
28 July 2014