CHEBI | Classes | NFDI4Biodiversity BiodivPortal

ID	http://purl.obolibrary.org/obo/CHEBI_53652 http://purl.obolibrary.org/obo/CHEBI_53652 https://biodivportal.gfbio.org/ontologies/CHEBI/CHEBI_53652 Loading
Preferred name	cefamandole(1-)
Synonyms	(6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate 7beta-[(2R)-2-hydroxy-2-phenylacetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylate
Definitions	A cephalosporin carboxylate anion having (R)-mandelamido and N-methylthiotetrazole side-groups.

oboinowl_gen:inSubset	http://purl.obolibrary.org/obo/chebi#3_STAR
obo_purl:smiles	[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C([O-])=O
obo_purl:charge	-1
obo_purl:inchikey	OLVCFLKTBJRLHI-AXAPSJFSSA-M
oboinowl_gen:hasDbXref	Beilstein:4896877
obo_purl:IAO_0000115	A cephalosporin carboxylate anion having (R)-mandelamido and N-methylthiotetrazole side-groups.
skos:notation	CHEBI:53652
oboinowl_gen:hasExactSynonym	7beta-[(2R)-2-hydroxy-2-phenylacetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylate
obo_purl:mass	461.49500
obo_purl:inchi	InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/p-1/t11-,13-,16-/m1/s1
obo_purl:formula	C18H17N6O5S2
oboinowl_gen:hasOBONamespace	chebi_ontology
obo_purl:is_conjugate_base_of	http://purl.obolibrary.org/obo/CHEBI_3480
rdf:type	http://www.w3.org/2002/07/owl#Class
oboinowl_gen:hasRelatedSynonym	(6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
oboinowl_gen:id	CHEBI:53652
rdfs:label	cefamandole(1-)
obo_purl:monoisotopicmass	461.07073
rdfs:subClassOf	http://purl.obolibrary.org/obo/CHEBI_52440

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