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CHEBI:168133 - 3-O-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl) ethyl 3-hydroxyoctanoate

ChEBI IDCHEBI:168133
ChEBI Name3-O-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl) ethyl 3-hydroxyoctanoate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H40O13
Net Charge0
Average Mass512.549
Monoisotopic Mass512.24689
SMILESCCCCCC(CC(=O)OCC)O[C@@H]1OC(CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C22H40O13/c1-3-5-6-7-11(8-14(24)31-4-2)33-22-20(30)18(28)16(26)13(35-22)10-32-21-19(29)17(27)15(25)12(9-23)34-21/h11-13,15-23,25-30H,3-10H2,1-2H3/t11?,12?,13?,15-,16-,17+,18+,19?,20?,21-,22-/m1/s1
InChIKeyQAIPLYVRKVVKMO-IOBJMEIKSA-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)
3-O-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl) ethyl 3-hydroxyoctanoate (CHEBI:168133) is a O-acyl carbohydrate (CHEBI:52782)
IUPAC Name 
ethyl 3-[(2R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctanoate
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