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

ChEBI IDCHEBI:168435
ChEBI Name(1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC16H28O8
Net Charge0
Average Mass348.392
Monoisotopic Mass348.17842
SMILESCC1(OC2OC(CO)C(O)C(O)C2O)CC(O)C2(C(C)(C)O)CC12
InChIInChI=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
InChIKeyXCEFCWBOZHJCAP-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
(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
Manual XrefsDatabases
HMDB0033645HMDB
74886400ChemSpider