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CHEBI:168690 - 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside

ChEBI IDCHEBI:168690
ChEBI Name1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H54O12
Net Charge0
Average Mass678.816
Monoisotopic Mass678.36153
SMILESCC(=O)OC1CC(OC2OC(CO)C(O)C(O)C2O)CC2=CCC3C(CCC4(C)C(C(C)(O)C5CC(C)=C(C)C(=O)O5)CCC34O)C21C
InChIInChI=1S/C36H54O12/c1-17-13-27(48-31(42)18(17)2)35(6,43)25-10-12-36(44)23-8-7-20-14-21(46-32-30(41)29(40)28(39)24(16-37)47-32)15-26(45-19(3)38)34(20,5)22(23)9-11-33(25,36)4/h7,21-30,32,37,39-41,43-44H,8-16H2,1-6H3
InChIKeyACXRDVCAKSUCPM-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)
1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside (CHEBI:168690) is a glycoside (CHEBI:24400)
1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside (CHEBI:168690) is a withanolide (CHEBI:74716)
IUPAC Name 
[17-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-14-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate
Manual XrefsDatabases
HMDB0033572HMDB