CHEBI:470 - 1'-acetoxyeugenol acetate

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ChEBI Name 1'-acetoxyeugenol acetate
ChEBI ID CHEBI:470
Definition An acetate ester that is eugenol acetate substituted by an acetoxy group at position 1.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C14H16O5
Net Charge 0
Average Mass 264.27384
Monoisotopic Mass 264.09977
InChI InChI=1S/C14H16O5/c1-5-12(18-9(2)15)11-6-7-13(19-10(3)16)14(8-11)17-4/h5-8,12H,1H2,2-4H3/t12-/m0/s1
InChIKey NKRBAUXTIWONOV-LBPRGKRZSA-N
SMILES COc1cc(ccc1OC(C)=O)[C@@H](OC(C)=O)C=C
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
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ChEBI Ontology
Outgoing 1'-acetoxyeugenol acetate (CHEBI:470) has functional parent eugenol (CHEBI:4917)
1'-acetoxyeugenol acetate (CHEBI:470) has role plant metabolite (CHEBI:76924)
1'-acetoxyeugenol acetate (CHEBI:470) is a acetate ester (CHEBI:47622)
1'-acetoxyeugenol acetate (CHEBI:470) is a monomethoxybenzene (CHEBI:25235)
1'-acetoxyeugenol acetate (CHEBI:470) is a phenylpropanoid (CHEBI:26004)
IUPAC Name
(1S)-1-[4-(acetyloxy)-3-methoxyphenyl]prop-2-en-1-yl acetate
Synonyms Sources
1'-Acetoxyeugenol acetate KEGG COMPOUND
4-(Acetyloxy)-alpha-ethenyl-3-methoxybenzenemethanol acetate ChemIDplus
Manual Xrefs Databases
C00002712 KNApSAcK
C10427 KEGG COMPOUND
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Registry Numbers Types Sources
53890-24-7 CAS Registry Number KEGG COMPOUND
53890-24-7 CAS Registry Number ChemIDplus
5752581 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
23266278 PubMed citation Europe PMC
25464007 PubMed citation Europe PMC
Last Modified
30 January 2015