5-[[(4,7-Dihydroxy-2-oxo-2H-1-benzopyran-3-yl)amino]carbonyl]-4-methyl-1H-pyrrole-3-carboxylate (CHEBI:176937)

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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	5-[[(4,7-Dihydroxy-2-oxo-2H-1-benzopyran-3-yl)amino]carbonyl]-4-methyl-1H-pyrrole-3-carboxylate

ChEBI ID	CHEBI:176937

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

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C16H12N2O7

Net Charge

Average Mass

344.279

Monoisotopic Mass

344.06445

InChI

InChI=1S/C16H12N2O7/c1-6-9(15(22)23)5-17-11(6)14(21)18-12-13(20)8-3-2-7(19)4-10(8)25-16(12)24/h2-5,17,19-20H,1H3,(H,18,21)(H,22,23)

InChIKey

APLLJBJPUGBNAO-UHFFFAOYSA-N

SMILES

O1C2=C(C(O)=C(NC(=O)C=3NC=C(C3C)C(O)=O)C1=O)C=CC(O)=C2

Metabolite of Species	Details
Streptococcus mutans (NCBI:txid1309)	Found in biofilm (BTO:0002690). of strain Streptococcus mutans UA159 [NCBI:txid210007] See: MetaboLights Study

ChEBI Ontology
Outgoing	5-[[(4,7-Dihydroxy-2-oxo-2H-1-benzopyran-3-yl)amino]carbonyl]-4-methyl-1H-pyrrole-3-carboxylate (CHEBI:176937) is a hydroxycoumarin (CHEBI:37912)

IUPAC Name

5-[(4,7-dihydroxy-2-oxochromen-3-yl)carbamoyl]-4-methyl-1H-pyrrole-3-carboxylic acid