6′-O-desmethyl ES-242-2 (CHEBI:214752)

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CHEBI:214752 - 6′-O-desmethyl ES-242-2

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ChEBI ID	CHEBI:214752
ChEBI Name	6′-O-desmethyl ES-242-2
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C35H36O12
Net Charge	0
Average Mass	648.661
Monoisotopic Mass	648.22068
SMILES	COc1cc(OC)c2c(O)c3c(c(-c4c5c(c(O)c6c(OC)cc(O)cc46)CO[C@@H](C)[C@H]5OC(C)=O)c2c1)[C@H](OC(C)=O)[C@H](C)OC3
InChI	InChI=1S/C35H36O12/c1-14-34(46-16(3)36)30-22(12-44-14)32(39)26-20(8-18(38)9-24(26)42-6)28(30)29-21-10-19(41-5)11-25(43-7)27(21)33(40)23-13-45-15(2)35(31(23)29)47-17(4)37/h8-11,14-15,34-35,38-40H,12-13H2,1-7H3/t14-,15-,34+,35+/m0/s1
InChIKey	GEYHLUSXSLMSRF-GRHZFMAYSA-N

Species of Metabolite	Component	Source	Comments
Cordyceps (ncbitaxon:45234)	-	PubMed (17887724)

ChEBI Ontology

Outgoing Relation(s)
	6′-O-desmethyl ES-242-2 (CHEBI:214752) is a lignan (CHEBI:25036)

IUPAC Name
[(3S,4S)-5-[(3S,4S)-4-acetyloxy-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-7,10-dihydroxy-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate

Manual Xrefs	Databases
23310874	ChemSpider