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CHEBI:167987 - Simmondsin

ChEBI IDCHEBI:167987
ChEBI NameSimmondsin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC16H25NO9
Net Charge0
Average Mass375.374
Monoisotopic Mass375.15293
SMILESCO[C@H]1[C@@H](OC)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C#N)[C@@H]1O
InChIInChI=1S/C16H25NO9/c1-23-9-5-8(7(3-4-17)11(19)15(9)24-2)25-16-14(22)13(21)12(20)10(6-18)26-16/h3,8-16,18-22H,5-6H2,1-2H3/b7-3+/t8-,9+,10-,11+,12-,13+,14-,15+,16-/m1/s1
InChIKeyKURSRHBVYUACKS-XGYNEUJOSA-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)
Simmondsin (CHEBI:167987) is a glycoside (CHEBI:24400)
IUPAC Name 
(2Z)-2-[(2S,3R,4S,6R)-2-hydroxy-3,4-dimethoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile
Manual XrefsDatabases
4941947ChemSpider
Registry NumbersSources
CAS:51771-52-9ChemIDplus