EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:168111 - 4,5-Dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydro-9-anthracenyl hexopyranoside

ChEBI IDCHEBI:168111
ChEBI Name4,5-Dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydro-9-anthracenyl hexopyranoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H22O10
Net Charge0
Average Mass434.397
Monoisotopic Mass434.12130
SMILESO=C1c2c(O)cccc2C(OC2OC(CO)C(O)C(O)C2O)c2cc(CO)cc(O)c21
InChIInChI=1S/C21H22O10/c22-6-8-4-10-15(12(25)5-8)17(27)14-9(2-1-3-11(14)24)20(10)31-21-19(29)18(28)16(26)13(7-23)30-21/h1-5,13,16,18-26,28-29H,6-7H2
InChIKeyCPUHNROBVJNNPW-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
4,5-Dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydro-9-anthracenyl hexopyranoside (CHEBI:168111) is a anthracenes (CHEBI:46955)
IUPAC Name 
1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one
Manual XrefsDatabases
2014ChemSpider