(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside (CHEBI:168435)

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	(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside

ChEBI ID	CHEBI:168435

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

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C16H28O8

Net Charge

Average Mass

348.392

Monoisotopic Mass

348.17842

InChI

InChI=1S/C16H28O8/c1-14(2,22)16-4-8(16)15(3,5-9(16)18)24-13-12(21)11(20)10(19)7(6-17)23-13/h7-13,17-22H,4-6H2,1-3H3

InChIKey

XCEFCWBOZHJCAP-UHFFFAOYSA-N

SMILES

O(C1(C2C(C2)(C(O)C1)C(O)(C)C)C)C3OC(C(O)C(O)C3O)CO

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	(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside (CHEBI:168435) is a terpene glycoside (CHEBI:61777)

IUPAC Name

2-[[4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyl-2-bicyclo[3.1.0]hexanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol