7-{[1-hydroxy-2-(pyridin-4-ylsulfanyl)ethylidene]amino}-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CHEBI:185443)

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.

ChEBI Name	7-{[1-hydroxy-2-(pyridin-4-ylsulfanyl)ethylidene]amino}-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

ChEBI ID	CHEBI:185443

Stars	This entity has been manually annotated by a third party.

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C15H15N3O5S2

Net Charge

Average Mass

381.420

Monoisotopic Mass

381.04531

InChI

InChI=1S/C15H15N3O5S2/c19-5-8-6-25-14-11(13(21)18(14)12(8)15(22)23)17-10(20)7-24-9-1-3-16-4-2-9/h1-4,11,14,19H,5-7H2,(H,17,20)(H,22,23)

InChIKey

IOFHZPVEQXTSQW-UHFFFAOYSA-N

SMILES

S1C2N(C(=O)C2NC(=O)CSC3=CC=NC=C3)C(=C(C1)CO)C(O)=O

Metabolite of Species	Details
Bos taurus (NCBI:txid9913)	Found in spermatozoon (BTO:0001277). of strain Holstein [LBO:0000132] See: MetaboLights Study

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 )

ChEBI Ontology
Outgoing	7-{[1-hydroxy-2-(pyridin-4-ylsulfanyl)ethylidene]amino}-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CHEBI:185443) is a cephalosporin (CHEBI:23066)

IUPAC Name

3-(hydroxymethyl)-8-oxo-7-[(2-pyridin-4-ylsulanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid