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CHEBI:176249 - (1alpha,3beta,20S,22R,24S,25S)-Pubescenin

ChEBI IDCHEBI:176249
ChEBI Name(1alpha,3beta,20S,22R,24S,25S)-Pubescenin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H52O10
Net Charge0
Average Mass620.780
Monoisotopic Mass620.35605
SMILESCC(C1CC2(C)OC2(C)C(=O)O1)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C
InChIInChI=1S/C34H52O10/c1-16(23-14-32(3)34(5,44-32)30(40)43-23)20-8-9-21-19-7-6-17-12-18(41-29-28(39)27(38)26(37)24(15-35)42-29)13-25(36)33(17,4)22(19)10-11-31(20,21)2/h6,16,18-29,35-39H,7-15H2,1-5H3
InChIKeyOVHWHMIFHTVFRU-UHFFFAOYSA-N
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)
(1alpha,3beta,20S,22R,24S,25S)-Pubescenin (CHEBI:176249) is a glycoside (CHEBI:24400)
(1alpha,3beta,20S,22R,24S,25S)-Pubescenin (CHEBI:176249) is a withanolide (CHEBI:74716)
IUPAC Name 
4-[1-[1-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one
Manual XrefsDatabases
HMDB0030011HMDB