EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:169206 - (3b,20R,22R)-3,20,27-Trihydroxy-1-oxowitha-5,24-dienolide 3-glucoside

ChEBI IDCHEBI:169206
ChEBI Name(3b,20R,22R)-3,20,27-Trihydroxy-1-oxowitha-5,24-dienolide 3-glucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H50O11
Net Charge0
Average Mass634.763
Monoisotopic Mass634.33531
SMILESCC1=C(CO)C(=O)OC(C(C)(O)C2CCC3C4CC=C5CC(OC6OC(CO)C(O)C(O)C6O)CC(=O)C5(C)C4CCC32C)C1
InChIInChI=1S/C34H50O11/c1-16-11-26(45-30(41)20(16)14-35)34(4,42)24-8-7-21-19-6-5-17-12-18(43-31-29(40)28(39)27(38)23(15-36)44-31)13-25(37)33(17,3)22(19)9-10-32(21,24)2/h5,18-19,21-24,26-29,31,35-36,38-40,42H,6-15H2,1-4H3
InChIKeyOJRQAQMTUKIJMK-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
(3b,20R,22R)-3,20,27-Trihydroxy-1-oxowitha-5,24-dienolide 3-glucoside (CHEBI:169206) is a glycoside (CHEBI:24400)
(3b,20R,22R)-3,20,27-Trihydroxy-1-oxowitha-5,24-dienolide 3-glucoside (CHEBI:169206) is a withanolide (CHEBI:74716)
IUPAC Name 
2-[1-[10,13-dimethyl-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
Manual XrefsDatabases
HMDB0033573HMDB