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CHEBI:172591 - De-O-methylsimmondsin

ChEBI IDCHEBI:172591
ChEBI NameDe-O-methylsimmondsin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC15H23NO9
Net Charge0
Average Mass361.347
Monoisotopic Mass361.13728
SMILESCOC1C(O)CC(OC2OC(CO)C(O)C(O)C2O)/C(=C/C#N)C1O
InChIInChI=1S/C15H23NO9/c1-23-14-7(18)4-8(6(2-3-16)10(14)19)24-15-13(22)12(21)11(20)9(5-17)25-15/h2,7-15,17-22H,4-5H2,1H3/b6-2-
InChIKeySDYUFOBSNZFKRM-KXFIGUGUSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2633)
ChEBI Ontology
Outgoing Relation(s)
De-O-methylsimmondsin (CHEBI:172591) is a glycoside (CHEBI:24400)
IUPAC Name 
(2E)-2-[2,4-dihydroxy-3-methoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile
Manual XrefsDatabases
4525057ChemSpider
HMDB0041208HMDB