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CHEBI:58366 - deacetylcephalosporin C(1−)

ChEBI IDCHEBI:58366
ChEBI Namedeacetylcephalosporin C(1−)
Stars
ASCII Namedeacetylcephalosporin C(1-)
DefinitionA 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.
Last Modified9 April 2015
DownloadsMolfile
FormulaC14H18N3O7S
Net Charge-1
Average Mass372.379
Monoisotopic Mass372.08709
SMILES[H][C@]12SCC(CO)=C(C(=O)[O-])N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C(=O)[O-]
InChIInChI=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
InChIKeyXWCFYHBHOFBVIV-JWKOBGCHSA-M
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
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
Synonym  Source
deacetylcephalosporin C anionChEBI
UniProt Name  Source
deacetylcephalosporin CUniProt