EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:52439 - cefmetazole(1−)

ChEBI IDCHEBI:52439
ChEBI Namecefmetazole(1−)
Stars
ASCII Namecefmetazole(1-)
Last Modified13 March 2018
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC15H16N7O5S3
Net Charge-1
Average Mass470.538
Monoisotopic Mass470.03805
SMILES[H][C@]12SCC(CSc3nnnn3C)=C(C(=O)[O-])N1C(=O)[C@]2(NC(=O)CSCC#N)OC
InChIInChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/p-1/t13-,15+/m1/s1
InChIKeySNBUBQHDYVFSQF-HIFRSBDPSA-M
ChEBI Ontology
Outgoing Relation(s)
cefmetazole(1−) (CHEBI:52439) is a cephalosporin carboxylic acid anion (CHEBI:52440)
cefmetazole(1−) (CHEBI:52439) is conjugate base of cefmetazole (CHEBI:3489)
Incoming Relation(s)
cefmetazole sodium (CHEBI:3490) has part cefmetazole(1−) (CHEBI:52439)
cefmetazole (CHEBI:3489) is conjugate acid of cefmetazole(1−) (CHEBI:52439)
IUPAC Name 
7β-{[(cyanomethyl)sulfanyl]acetamido}-7α-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylate
Synonym  Source
(6R,7S)-7-({[(cyanomethyl)sulfanyl]acetyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylateIUPAC
Registry NumbersSources
Beilstein:5406422Beilstein