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

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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 3,5,5-Trimethyl-4-[3-(beta-D-glucopyranosyloxy)butyl]-2-cyclohexene-1-one
ChEBI ID CHEBI:182754
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C19H32O7
Net Charge 0
Average Mass 372.458
Monoisotopic Mass 372.21480
InChI InChI=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
InChIKey NYLNHNDMNOPWAZ-ZEGIJQCCSA-N
SMILES O(C(CCC1C(CC(=O)C=C1C)(C)C)C)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO
ChEBI Ontology
Outgoing 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
Manual Xref Database
22912868 ChemSpider
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