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CHEBI:168496 - 3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside]

ChEBI IDCHEBI:168496
ChEBI Name3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside]
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H38O11
Net Charge0
Average Mass502.557
Monoisotopic Mass502.24141
SMILESCC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O
InChIInChI=1S/C24H38O11/c1-12-7-14(26)8-23(3,4)15(12)6-5-13(2)34-21-19(29)18(28)17(27)16(35-21)9-32-22-20(30)24(31,10-25)11-33-22/h5-7,13,15-22,25,27-31H,8-11H2,1-4H3/b6-5+
InChIKeyDQQUPMXQGJRNAW-AATRIKPKSA-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)
3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside] (CHEBI:168496) is a O-acyl carbohydrate (CHEBI:52782)
IUPAC Name 
4-[(E)-3-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
Manual XrefsDatabases
HMDB0040672HMDB