CHEBI:18065 - deacetylcephalosporin C

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ChEBI Name deacetylcephalosporin C
ChEBI ID CHEBI:18065
Definition A 3-hydroxymethylcephalosporin having a (5-amino-5-carboxypentanoyl)amino group at the 7-position.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:4336, CHEBI:14100, CHEBI:23564
Supplier Information
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Formula C14H19N3O7S
Net Charge 0
Average Mass 373.38200
Monoisotopic Mass 373.09437
InChI InChI=1S/C14H19N3O7S/c15-7(13(21)22)2-1-3-8(19)16-9-11(20)17-10(14(23)24)6(4-18)5-25-12(9)17/h7,9,12,18H,1-5,15H2,(H,16,19)(H,21,22)(H,23,24)/t7-,9-,12-/m1/s1
InChIKey XWCFYHBHOFBVIV-JWKOBGCHSA-N
SMILES [H][C@]12SCC(CO)=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 deacetylcephalosporin C (CHEBI:18065) is a 3-hydroxymethylcephalosporin (CHEBI:47879)
deacetylcephalosporin C (CHEBI:18065) is conjugate acid of deacetylcephalosporin C(1−) (CHEBI:58366)
Incoming deacetylcephalosporin C(1−) (CHEBI:58366) is conjugate base of deacetylcephalosporin C (CHEBI:18065)
IUPAC Name
(6R,7R)-7-{[(5R)-5-amino-5-carboxypentanoyl]amino}-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Synonym Source
Deacetylcephalosporin C KEGG COMPOUND
Manual Xref Database
C03112 KEGG COMPOUND
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Registry Number Type Source
1476-46-6 CAS Registry Number KEGG COMPOUND
Last Modified
04 January 2011