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CHEBI:2981 - baicalin

ChEBI IDCHEBI:2981
ChEBI Namebaicalin
Stars
DefinitionThe glycosyloxyflavone which is the 7-O-glucuronide of baicalein. It is an active ingredient of Chinese herbal medicine Scutellaria baicalensis.
Last Modified3 June 2021
DownloadsMolfile

FormulaC21H18O11
Net Charge0
Average Mass446.364
Monoisotopic Mass446.08491
SMILESO=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
InChIKeyIKIIZLYTISPENI-ZFORQUDYSA-N

Wikipedia
Species of MetaboliteComponentSourceComments
Scutellaria baicalensis (ncbitaxon:65409) root (BTO:0001188) PubMed (21087019)
Roles Classification

ChEBI Ontology
IUPAC Name 
5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl β-D-glucopyranosiduronic acid
Synonyms  Source
BaicalinKEGG COMPOUND
baicalein 7-O-glucuronideKEGG COMPOUND
5,6-dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl β-D-glucopyranosiduronic acidChemIDplus
7-D-glucuronic acid-5,6-dihydroxyflavoneChemIDplus
5,6,7-trihydroxyflavone 7-O-β-D-glucuronideChEBI
baicalein 7-glucuronideKNApSAcK
Manual XrefsDatabases
C10025KEGG COMPOUND
BaicalinWikipedia
CPD-12725MetaCyc
LMPK12111081LIPID MAPS
HMDB0041832HMDB
CN102584918Patent
WO2012119458Patent
C00001024KNApSAcK
4055DrugCentral
0XEPDBeChem
Registry NumbersSources
Reaxys:70480Reaxys
CAS:21967-41-9KEGG COMPOUND
CAS:21967-41-9ChemIDplus
Citations