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CHEBI:168729 - 8-Deoxy-11,13-dihydroxygrosheimin

ChEBI IDCHEBI:168729
ChEBI Name8-Deoxy-11,13-dihydroxygrosheimin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC15H20O5
Net Charge0
Average Mass280.320
Monoisotopic Mass280.13107
SMILESC=C1CCC2C(OC(=O)C2(O)CO)C2C(C)C(=O)CC12
InChIInChI=1S/C15H20O5/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-10,12-13,16,19H,1,3-6H2,2H3
InChIKeyXJUFXNXZZRHROZ-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)
8-Deoxy-11,13-dihydroxygrosheimin (CHEBI:168729) is a sesquiterpene lactone (CHEBI:37667)
IUPAC Name 
3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]uran-2,8-dione
Manual XrefsDatabases
HMDB0041144HMDB
4425268ChemSpider