Dioscoretine (CHEBI:173742)

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	Dioscoretine

ChEBI ID	CHEBI:173742

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

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C13H23NO3

Net Charge

Average Mass

241.331

Monoisotopic Mass

241.16779

InChI

InChI=1S/C13H23NO3/c1-9(5-12(15)16)6-13(17)7-11-4-3-10(13)8-14(11)2/h9-11,17H,3-8H2,1-2H3,(H,15,16)

InChIKey

YWVYEZNFPRWGMM-UHFFFAOYSA-N

SMILES

OC1(C2CCC(N(C2)C)C1)CC(CC(O)=O)C

Roles Classification
Chemical Role(s):	Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid )

ChEBI Ontology
Outgoing	Dioscoretine (CHEBI:173742) is a heterocyclic fatty acid (CHEBI:48847)

IUPAC Name

4-(5-hydroxy-2-methyl-2-azabicyclo[2.2.2]octan-5-yl)-3-methylbutanoic acid