{[1-(7-hydroxy-2-oxo-2H-chromen-8-yl)-3-methylbut-3-en-2-yl]oxy}sulfonic acid (CHEBI:185279)

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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	{[1-(7-hydroxy-2-oxo-2H-chromen-8-yl)-3-methylbut-3-en-2-yl]oxy}sulfonic acid

ChEBI ID	CHEBI:185279

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

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C14H14O7S

Net Charge

Average Mass

326.320

Monoisotopic Mass

326.04602

InChI

InChI=1S/C14H14O7S/c1-8(2)12(21-22(17,18)19)7-10-11(15)5-3-9-4-6-13(16)20-14(9)10/h3-6,12,15H,1,7H2,2H3,(H,17,18,19)

InChIKey

XQLHCDLBTZLLFN-UHFFFAOYSA-N

SMILES

S(OC(CC=1C=2OC(=O)C=CC2C=CC1O)C(C)=C)(O)(=O)=O

Metabolite of Species	Details
Mus musculus (NCBI:txid10090)	Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study

ChEBI Ontology
Outgoing	{[1-(7-hydroxy-2-oxo-2H-chromen-8-yl)-3-methylbut-3-en-2-yl]oxy}sulfonic acid (CHEBI:185279) is a hydroxycoumarin (CHEBI:37912)

IUPAC Name

[1-(7-hydroxy-2-oxochromen-8-yl)-3-methylbut-3-en-2-yl] hydrogen sulate