EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:213660 - 8-O-beta-D-glucopyranosyl-6-methyl-1-carboxylate methyl ester xanthone

ChEBI IDCHEBI:213660
ChEBI Name8-O-beta-D-glucopyranosyl-6-methyl-1-carboxylate methyl ester xanthone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H22O10
Net Charge0
Average Mass446.408
Monoisotopic Mass446.12130
SMILESCOC(=O)c1cccc2oc3cc(C)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c(=O)c12
InChIInChI=1S/C22H22O10/c1-9-6-12-16(18(25)15-10(21(28)29-2)4-3-5-11(15)30-12)13(7-9)31-22-20(27)19(26)17(24)14(8-23)32-22/h3-7,14,17,19-20,22-24,26-27H,8H2,1-2H3/t14-,17-,19+,20-,22-/m1/s1
InChIKeySTVYOWLWWLHYLQ-UDEBZQQRSA-N
ChEBI Ontology
Outgoing Relation(s)
8-O-beta-D-glucopyranosyl-6-methyl-1-carboxylate methyl ester xanthone (CHEBI:213660) is a xanthones (CHEBI:51149)
IUPAC Name 
methyl 6-methyl-9-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthene-1-carboxylate
Manual XrefsDatabases
78438042ChemSpider