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CHEBI:182754 - 3,5,5-Trimethyl-4-[3-(beta-D-glucopyranosyloxy)butyl]-2-cyclohexene-1-one

ChEBI IDCHEBI:182754
ChEBI Name3,5,5-Trimethyl-4-[3-(beta-D-glucopyranosyloxy)butyl]-2-cyclohexene-1-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC19H32O7
Net Charge0
Average Mass372.458
Monoisotopic Mass372.21480
SMILESCC1=CC(=O)CC(C)(C)C1CCC(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-ZEGIJQCCSA-N
ChEBI Ontology
Outgoing Relation(s)
3,5,5-Trimethyl-4-[3-(beta-D-glucopyranosyloxy)butyl]-2-cyclohexene-1-one (CHEBI:182754) is a O-acyl carbohydrate (CHEBI:52782)
IUPAC Name 
3,5,5-trimethyl-4-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one
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