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CHEBI:168256 - Blumenol C glucoside

ChEBI IDCHEBI:168256
ChEBI NameBlumenol C glucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC19H32O7
Net Charge0
Average Mass372.458
Monoisotopic Mass372.21480
SMILESCC1=CC(=O)CC(C)(C)[C@H]1CC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3/t11-,13+,14-,15-,16+,17-,18-/m1/s1
InChIKeyNYLNHNDMNOPWAZ-ZLEFDVGRSA-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)
Blumenol C glucoside (CHEBI:168256) is a O-acyl carbohydrate (CHEBI:52782)
IUPAC Name 
(4R)-3,5,5-trimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one
Manual XrefsDatabases
10241294ChemSpider
Registry NumbersSources
CAS:135820-80-3ChemIDplus