EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:202172 - 3-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-6,8-dihydroxyisochromen-1-one

ChEBI IDCHEBI:202172
ChEBI Name3-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-6,8-dihydroxyisochromen-1-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC17H20O10
Net Charge0
Average Mass384.337
Monoisotopic Mass384.10565
SMILESCO[C@H]1[C@H](O)[C@@H](O)[C@H](OCc2cc3cc(O)cc(O)c3c(=O)o2)O[C@@H]1CO
InChIInChI=1S/C17H20O10/c1-24-15-11(5-18)27-17(14(22)13(15)21)25-6-9-3-7-2-8(19)4-10(20)12(7)16(23)26-9/h2-4,11,13-15,17-22H,5-6H2,1H3/t11-,13-,14-,15-,17-/m1/s1
InChIKeyJWYGOLDHYLLVDK-WDGOXLLCSA-N
Species of MetaboliteComponentSourceComments
Torrubiella (ncbitaxon:153665) - PubMed (19456117)
ChEBI Ontology
Outgoing Relation(s)
3-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-6,8-dihydroxyisochromen-1-one (CHEBI:202172) is a isocoumarins (CHEBI:38758)
IUPAC Name 
3-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-6,8-dihydroxyisochromen-1-one
Manual XrefsDatabases
24624155ChemSpider