CHEBI:168997 - Vanillin isobutyrate

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ChEBI Name Vanillin isobutyrate
ChEBI ID CHEBI:168997
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C12H14O4
Net Charge 0
Average Mass 222.240
Monoisotopic Mass 222.08921
InChI InChI=1S/C12H14O4/c1-8(2)12(14)16-10-5-4-9(7-13)6-11(10)15-3/h4-8H,1-3H3
InChIKey BGKAKRUFBSTALK-UHFFFAOYSA-N
SMILES O(C(=O)C(C)C)C1=C(OC)C=C(C=C1)C=O
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing Vanillin isobutyrate (CHEBI:168997) is a benzoate ester (CHEBI:36054)
Vanillin isobutyrate (CHEBI:168997) is a phenols (CHEBI:33853)
IUPAC Name
(4-ormyl-2-methoxyphenyl) 2-methylpropanoate
Manual Xrefs Databases
470078 ChemSpider
HMDB0037681 HMDB
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Registry Number Type Source
20665-85-4 CAS Registry Number ChemIDplus