Aspergimarin B (CHEBI:211443)

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CHEBI:211443 - Aspergimarin B

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ChEBI ID	CHEBI:211443
ChEBI Name	Aspergimarin B
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Submitter	MetaboLights
Downloads	Molfile

Formula	C18H22O8
Net Charge	0
Average Mass	366.366
Monoisotopic Mass	366.13147
SMILES	C[C@@H](CCC[C@@H]1Cc2c(O)ccc(O)c2C(=O)O1)OC(=O)CCC(=O)O
InChI	InChI=1S/C18H22O8/c1-10(25-16(23)8-7-15(21)22)3-2-4-11-9-12-13(19)5-6-14(20)17(12)18(24)26-11/h5-6,10-11,19-20H,2-4,7-9H2,1H3,(H,21,22)/t10-,11+/m0/s1
InChIKey	KTEFRIADHWTBQB-WDEREUQCSA-N

Species of Metabolite	Component	Source	Comments
Aspergillus (ncbitaxon:5052)	-	PubMed (31921029)

Roles Classification

Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base).

ChEBI Ontology

Outgoing Relation(s)
	Aspergimarin B (CHEBI:211443) is a hydroxybenzoic acid (CHEBI:24676)

IUPAC Name
4-[(2S)-5-[(3R)-5,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl]pentan-2-yl]oxy-4-oxobutanoic acid

Manual Xrefs	Databases
81363683	ChemSpider