(+)-mitorubrinic acid B (CHEBI:219891)

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CHEBI:219891 - (+)-mitorubrinic acid B

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ChEBI ID	CHEBI:219891
ChEBI Name	(+)-mitorubrinic acid B
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C21H18O9
Net Charge	0
Average Mass	414.366
Monoisotopic Mass	414.09508
SMILES	Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C2=COC(/C=C/C(=O)O)=CC2=CC(=O)[C@]1(C)O
InChI	InChI=1S/C21H18O9/c1-10-5-12(22)8-15(23)18(10)20(27)30-19-14-9-29-13(3-4-17(25)26)6-11(14)7-16(24)21(19,2)28/h3-9,19,22-23,28H,1-2H3,(H,25,26)/b4-3+/t19-,21+/m1/s1
InChIKey	KEFMWOFGFUZREC-MPTWLCKMSA-N

Species of Metabolite	Component	Source	Comments
Penicillium (ncbitaxon:5073)	-	DOI (10.1271/bbb1961.49.2517)

ChEBI Ontology

Outgoing Relation(s)
	(+)-mitorubrinic acid B (CHEBI:219891) is a 4-hydroxybenzoate ester (CHEBI:79323)

IUPAC Name
(E)-3-[(7R,8R)-8-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-hydroxy-7-methyl-6-oxo-8H-isochromen-3-yl]prop-2-enoic acid