Aphthosin (CHEBI:227164)

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CHEBI:227164 - Aphthosin

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ChEBI ID	CHEBI:227164
ChEBI Name	Aphthosin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C34H30O13
Net Charge	0
Average Mass	646.601
Monoisotopic Mass	646.16864
SMILES	COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(OC(=O)c3c(C)cc(OC(=O)c4c(C)cc(OC)cc4O)cc3O)cc2O)cc1O
InChI	InChI=1S/C34H30O13/c1-15-7-19(43-5)11-23(35)28(15)32(40)46-21-9-17(3)30(25(37)13-21)34(42)47-22-10-18(4)29(26(38)14-22)33(41)45-20-8-16(2)27(24(36)12-20)31(39)44-6/h7-14,35-38H,1-6H3
InChIKey	VIOAANSIBLJPLO-UHFFFAOYSA-N

Species of Metabolite	Component	Source	Comments
Peltigera (ncbitaxon:48861)	-	DOI (10.1016/s0031-9422(00)85785-4)

ChEBI Ontology

Outgoing Relation(s)
	Aphthosin (CHEBI:227164) is a carbonyl compound (CHEBI:36586)

IUPAC Name
[3-hydroxy-4-[3-hydroxy-4-(3-hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenoxy]carbonyl-5-methylphenyl] 2-hydroxy-4-methoxy-6-methylbenzoate

Manual Xrefs	Databases
78435833	ChemSpider