Dide-O-methylsimmondsin (CHEBI:168431)

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.

ChEBI Name	Dide-O-methylsimmondsin

ChEBI ID	CHEBI:168431

Stars	This entity has been manually annotated by a third party.

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C14H21NO9

Net Charge

Average Mass

347.320

Monoisotopic Mass

347.12163

InChI

InChI=1S/C14H21NO9/c15-2-1-5-7(3-6(17)10(19)9(5)18)23-14-13(22)12(21)11(20)8(4-16)24-14/h1,6-14,16-22H,3-4H2/b5-1-

InChIKey

MRQYIJOEUFLPMV-KTAJNNJTSA-N

SMILES

O(C/1CC(O)C(O)C(O)\C1=C/C#N)C2OC(C(O)C(O)C2O)CO

Metabolite of Species	Details
Malus domestica (NCBI:txid3750)	Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study

ChEBI Ontology
Outgoing	Dide-O-methylsimmondsin (CHEBI:168431) is a glycoside (CHEBI:24400)

IUPAC Name

(2E)-2-[2,3,4-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile