3,4,5-trihydroxy-6-{[3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropanoyl]oxy}oxane-2-carboxylic acid (CHEBI:168650)

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	3,4,5-trihydroxy-6-{[3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropanoyl]oxy}oxane-2-carboxylic acid

ChEBI ID	CHEBI:168650

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

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C18H18O11

Net Charge

Average Mass

410.331

Monoisotopic Mass

410.08491

InChI

InChI=1S/C18H18O11/c1-26-15-7(2-3-10-8(15)4-5-27-10)9(19)6-11(20)28-18-14(23)12(21)13(22)16(29-18)17(24)25/h2-5,12-14,16,18,21-23H,6H2,1H3,(H,24,25)

InChIKey

PWUOHQBVIUXKMZ-UHFFFAOYSA-N

SMILES

O1C(C(O)C(O)C(O)C1OC(=O)CC(=O)C2=C(OC)C3=C(OC=C3)C=C2)C(O)=O

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	3,4,5-trihydroxy-6-{[3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropanoyl]oxy}oxane-2-carboxylic acid (CHEBI:168650) is a glucosiduronic acid (CHEBI:24302)

IUPAC Name

3,4,5-trihydroxy-6-[3-(4-methoxy-1-benzouran-5-yl)-3-oxopropanoyl]oxyoxane-2-carboxylic acid