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CHEBI:172698 - Silymonin

ChEBI IDCHEBI:172698
ChEBI NameSilymonin
Stars
Last Modified9 September 2021
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H22O9
Net Charge0
Average Mass466.442
Monoisotopic Mass466.12638
SMILES[H][C@@]12C([C@]3([H])CC(=O)c4c(O)cc(O)cc4O3)=C[C@@]3([H])C(=O)[C@]1(O)OC[C@]2([H])[C@H]3c1ccc(O)c(OC)c1
InChIInChI=1S/C25H22O9/c1-32-19-4-10(2-3-15(19)27)21-13-7-12(23-14(21)9-33-25(23,31)24(13)30)18-8-17(29)22-16(28)5-11(26)6-20(22)34-18/h2-7,13-14,18,21,23,26-28,31H,8-9H2,1H3/t13-,14-,18+,21+,23+,25-/m1/s1
InChIKeyYBGWTZSEYYMFJI-AXUSBXICSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2633)
ChEBI Ontology
Outgoing Relation(s)
Silymonin (CHEBI:172698) is a alkylbenzene (CHEBI:38976)
Silymonin (CHEBI:172698) is a ring assembly (CHEBI:36820)
IUPAC Name 
(1R,3R,6R,7R,10R)-8-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
Synonym  Source
(+)-SilymoninSUBMITTER
Manual XrefsDatabases
57530611ChemSpider
Registry NumbersSources
CAS:70815-31-5ChemIDplus