De-O-methylsimmondsin (CHEBI:172591)

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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	De-O-methylsimmondsin

ChEBI ID	CHEBI:172591

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

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C15H23NO9

Net Charge

Average Mass

361.347

Monoisotopic Mass

361.13728

InChI

InChI=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-

InChIKey

SDYUFOBSNZFKRM-KXFIGUGUSA-N

SMILES

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

Metabolite of Species	Details
Homo sapiens (NCBI:txid9606)	Found in blood plasma (BTO:0000131). See: MetaboLights Study

ChEBI Ontology
Outgoing	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