Hmdb loader
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:38:15 UTC
Update Date2022-03-07 02:56:50 UTC
HMDB IDHMDB0041005
Secondary Accession Numbers
  • HMDB41005
Metabolite Identification
Common Name1'-Acetoxychavicol acetate
Description1'-Acetoxychavicol acetate belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. 1'-Acetoxychavicol acetate has been detected, but not quantified in, herbs and spices. This could make 1'-acetoxychavicol acetate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1'-Acetoxychavicol acetate.
Structure
Data?1563863613
Synonyms
ValueSource
1'-Acetoxychavicol acetic acidGenerator
(1S)-1-[4-(Acetyloxy)phenyl]prop-2-en-1-yl acetateHMDB
(AlphaS)-4-(acetyloxy)-alpha-ethenylbenzenemethanolHMDB
1's-1'-Acetoxychavicol acetateHMDB
Galangal acetateHMDB
1-[4-(Acetyloxy)phenyl]prop-2-en-1-yl acetic acidGenerator
1's-Acetoxychavicol acetic acidGenerator
Chemical FormulaC13H14O4
Average Molecular Weight234.2479
Monoisotopic Molecular Weight234.089208936
IUPAC Name1-[4-(acetyloxy)phenyl]prop-2-en-1-yl acetate
Traditional Name1-[4-(acetyloxy)phenyl]prop-2-en-1-yl acetate
CAS Registry Number52946-22-2
SMILES
CC(=O)OC(C=C)C1=CC=C(OC(C)=O)C=C1
InChI Identifier
InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3
InChI KeyJAMQIUWGGBSIKZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol esters
Sub ClassNot Available
Direct ParentPhenol esters
Alternative Parents
Substituents
  • Phenol ester
  • Benzyloxycarbonyl
  • Phenoxy compound
  • Dicarboxylic acid or derivatives
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point325.40 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility233.4 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.900 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020865
KNApSAcK IDC00031531
Chemspider ID354584
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound400072
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1466351
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Weerakkody NS, Smith WM, Mikkelsen D, Waanders J, Kerven G, Caffin N, Dykes GA, Turner MS: Purified 1'acetoxychavicol acetate (1'ACA) from galangal spice affects membrane fatty acid composition and triggers a cell envelope stress response in Staphylococcus aureus. Int J Antimicrob Agents. 2012 Mar;39(3):269-71. doi: 10.1016/j.ijantimicag.2011.11.010. Epub 2012 Jan 9. [PubMed:22226652 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .