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CHEBI:169064 - 1-Isobutanol

Default Structure
ChEBI IDCHEBI:169064
ChEBI Name1-Isobutanol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H27NO10
Net Charge0
Average Mass453.444
Monoisotopic Mass453.16350
SMILESCOC(=O)NCc1ccc(OC2OC(C)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1
InChIInChI=1S/C21H27NO10/c1-11-17(29-12(2)23)18(30-13(3)24)19(31-14(4)25)20(28-11)32-16-8-6-15(7-9-16)10-22-21(26)27-5/h6-9,11,17-20H,10H2,1-5H3,(H,22,26)
InChIKeyLCQPFOZNYVLABG-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)
1-Isobutanol (CHEBI:169064) is a glycoside (CHEBI:24400)
IUPAC Name 
[4,5-diacetyloxy-6-[4-[(methoxycarbonylamino)methyl]phenoxy]-2-methyloxan-3-yl] acetate
Manual XrefsDatabases
C14710KEGG COMPOUND
HMDB0031948HMDB