Brevifolincarboxylic acid 9-sulfate (CHEBI:191838)

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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	Brevifolincarboxylic acid 9-sulfate

ChEBI ID	CHEBI:191838

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

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C13H8O11S

Net Charge

Average Mass

372.260

Monoisotopic Mass

371.97873

InChI

InChI=1S/C13H8O11S/c14-5-2-4-8(11(9(5)16)24-25(20,21)22)7-3(12(17)18)1-6(15)10(7)23-13(4)19/h2-3,14,16H,1H2,(H,17,18)(H,20,21,22)

InChIKey

FOTVSXFSPLKLQZ-UHFFFAOYSA-N

SMILES

S(OC1=C2C=3C(CC(=O)C3OC(=O)C2=CC(O)=C1O)C(O)=O)(O)(=O)=O

Metabolite of Species	Details
Ulmus parvifolia (NCBI:txid63058)	Found in seed (BTO:0001226). See: MetaboLights Study
Ulmus parvifolia (NCBI:txid63058)	Found in bark (BTO:0001301). See: MetaboLights Study

ChEBI Ontology
Outgoing	Brevifolincarboxylic acid 9-sulfate (CHEBI:191838) is a isocoumarins (CHEBI:38758)

IUPAC Name

7,8-dihydroxy-3,5-dioxo-9-sulooxy-1,2-dihydrocyclopenta[c]isochromene-1-carboxylic acid