CHEBI:167987 - Simmondsin

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 Simmondsin
ChEBI ID CHEBI:167987
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C16H25NO9
Net Charge 0
Average Mass 375.374
Monoisotopic Mass 375.15293
InChI InChI=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
InChIKey KURSRHBVYUACKS-XGYNEUJOSA-N
SMILES O([C@@H]/1C[C@H](OC)[C@H](OC)[C@@H](O)\C1=C\C#N)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)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 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 Xref Database
4941947 ChemSpider
View more database links
Registry Number Type Source
51771-52-9 CAS Registry Number ChemIDplus