CHEBI:58366 - deacetylcephalosporin C(1−)

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ChEBI Name deacetylcephalosporin C(1−)
ChEBI ID CHEBI:58366
ChEBI ASCII Name deacetylcephalosporin C(1-)
Definition A cephalosporin carboxylic acid anion that is the conjugate base of deacetylcephalosporin C, arising from deprotonation of both carboxy groups and protonation of the amino group; major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C14H18N3O7S
Net Charge -1
Average Mass 372.37400
Monoisotopic Mass 372.08709
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)/p-1/t7-,9-,12-/m1/s1
InChIKey XWCFYHBHOFBVIV-JWKOBGCHSA-M
SMILES [H][C@]12SCC(CO)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O
ChEBI Ontology
Outgoing deacetylcephalosporin C(1−) (CHEBI:58366) is a cephalosporin carboxylic acid anion (CHEBI:52440)
deacetylcephalosporin C(1−) (CHEBI:58366) is conjugate base of deacetylcephalosporin C (CHEBI:18065)
Incoming deacetylcephalosporin C (CHEBI:18065) is conjugate acid of deacetylcephalosporin C(1−) (CHEBI:58366)
IUPAC Name
(6R,7R)-7-{[(5R)-5-azaniumyl-5-carboxylatopentanoyl]amino}-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Synonyms Sources
deacetylcephalosporin C UniProt
deacetylcephalosporin C anion ChEBI
Last Modified
09 April 2015