8-Deoxy-11,13-dihydroxygrosheimin (CHEBI:168729)

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	8-Deoxy-11,13-dihydroxygrosheimin

ChEBI ID	CHEBI:168729

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

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C15H20O5

Net Charge

Average Mass

280.320

Monoisotopic Mass

280.13107

InChI

InChI=1S/C15H20O5/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-10,12-13,16,19H,1,3-6H2,2H3

InChIKey

XJUFXNXZZRHROZ-UHFFFAOYSA-N

SMILES

O1C2C3C(CC(=O)C3C)C(CCC2C(O)(C1=O)CO)=C

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	8-Deoxy-11,13-dihydroxygrosheimin (CHEBI:168729) is a sesquiterpene lactone (CHEBI:37667)

IUPAC Name

3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]uran-2,8-dione