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CHEBI:186955 - Andrographidin A

ChEBI IDCHEBI:186955
ChEBI NameAndrographidin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H26O10
Net Charge0
Average Mass462.451
Monoisotopic Mass462.15260
SMILESCOc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1OC)O[C@H](c1ccccc1)CC2=O
InChIInChI=1S/C23H26O10/c1-29-15-9-14(32-23-20(28)19(27)18(26)16(10-24)33-23)17-12(25)8-13(11-6-4-3-5-7-11)31-22(17)21(15)30-2/h3-7,9,13,16,18-20,23-24,26-28H,8,10H2,1-2H3/t13-,16+,18+,19-,20+,23+/m0/s1
InChIKeyHTJQSWAVTHDBPX-PHKHNSMASA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Andrographidin A (CHEBI:186955) is a flavonoids (CHEBI:72544)
Andrographidin A (CHEBI:186955) is a glycoside (CHEBI:24400)
IUPAC Name 
(2S)-7,8-dimethoxy-2-phenyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Manual XrefsDatabases
32700075ChemSpider
Registry NumbersSources
CAS:113963-37-4ChemIDplus