Phomaether A (CHEBI:212629)

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CHEBI:212629 - Phomaether A

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ChEBI ID	CHEBI:212629
ChEBI Name	Phomaether A
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C21H26O9
Net Charge	0
Average Mass	422.430
Monoisotopic Mass	422.15768
SMILES	COc1cc(C)c(Oc2cc(C)cc(O)c2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChI	InChI=1S/C21H26O9/c1-10-4-12(23)7-14(5-10)28-20-11(2)6-13(27-3)8-15(20)29-21-19(26)18(25)17(24)16(9-22)30-21/h4-8,16-19,21-26H,9H2,1-3H3/t16-,17-,18+,19-,21-/m1/s1
InChIKey	MRFWRRIFBOKMGW-GQUPQBGVSA-N

Species of Metabolite	Component	Source	Comments
Phoma (ncbitaxon:37463)	-	PubMed (28587090)

ChEBI Ontology

Outgoing Relation(s)
	Phomaether A (CHEBI:212629) is a glycoside (CHEBI:24400)

IUPAC Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-(3-hydroxy-5-methylphenoxy)-5-methoxy-3-methylphenoxy]oxane-3,4,5-triol

Manual Xrefs	Databases
62285028	ChemSpider