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CHEBI:197557 - 3R-(+)-5-O-[6'-O-acetyl]-alpha-D-glucopyranosyl-5-hydroxymellein

ChEBI IDCHEBI:197557
ChEBI Name3R-(+)-5-O-[6'-O-acetyl]-alpha-D-glucopyranosyl-5-hydroxymellein
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC18H22O10
Net Charge0
Average Mass398.364
Monoisotopic Mass398.12130
SMILESCC(=O)OC[C@H]1O[C@H](Oc2ccc(O)c3c2C[C@@H](C)OC3=O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H22O10/c1-7-5-9-11(4-3-10(20)13(9)17(24)26-7)27-18-16(23)15(22)14(21)12(28-18)6-25-8(2)19/h3-4,7,12,14-16,18,20-23H,5-6H2,1-2H3/t7-,12-,14-,15+,16-,18+/m1/s1
InChIKeyWMCJBKAMWFRRDO-PQJUGTJMSA-N
Species of MetaboliteComponentSourceComments
Xylariaspecies CFCC 87468 (ncbitaxon:1478225) - PubMed (24448065)
ChEBI Ontology
Outgoing Relation(s)
3R-(+)-5-O-[6'-O-acetyl]-alpha-D-glucopyranosyl-5-hydroxymellein (CHEBI:197557) is a glycoside (CHEBI:24400)
IUPAC Name 
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromen-5-yl]oxy]oxan-2-yl]methyl acetate
Manual XrefsDatabases
78436229ChemSpider