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CHEBI:169162 - Cynaroside A

ChEBI IDCHEBI:169162
ChEBI NameCynaroside A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H32O10
Net Charge0
Average Mass444.477
Monoisotopic Mass444.19955
SMILESC=C1CCC2C(OC(=O)C2(O)CO)C2C1CC(OC1OC(CO)C(O)C(O)C1O)C2C
InChIInChI=1S/C21H32O10/c1-8-3-4-11-18(31-20(27)21(11,28)7-23)14-9(2)12(5-10(8)14)29-19-17(26)16(25)15(24)13(6-22)30-19/h9-19,22-26,28H,1,3-7H2,2H3
InChIKeyMVSPYXAIGOWGGA-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Cynaroside A (CHEBI:169162) is a sesquiterpene lactone (CHEBI:37667)
IUPAC Name 
3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]uran-2-one
Manual XrefsDatabases
HMDB0040532HMDB