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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 09:50:19 UTC
Update Date2021-09-24 09:50:19 UTC
HMDB IDHMDB0304446
Secondary Accession NumbersNone
Metabolite Identification
Common Namep-coumaroyltriacetate
DescriptionP-coumaroyltriacetate belongs to hydroxycinnamic acids and derivatives class of compounds. Those are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. P-coumaroyltriacetate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). P-coumaroyltriacetate can be found in a number of food items such as common thyme, cowpea, swiss chard, and groundcherry, which makes P-coumaroyltriacetate a potential biomarker for the consumption of these food products.
Structure
Thumb
Synonyms
ValueSource
4-(8-Carboxy-3,5,7-trioxooct-1-en-1-yl)benzen-1-olic acidGenerator
p-Coumaroyltriacetic acidGenerator
Chemical FormulaC15H13O6
Average Molecular Weight289.264
Monoisotopic Molecular Weight289.071761719
IUPAC Name9-(4-hydroxyphenyl)-3,5,7-trioxonon-8-enoate
Traditional Name9-(4-hydroxyphenyl)-3,5,7-trioxonon-8-enoate
CAS Registry NumberNot Available
SMILES
OC1=CC=C(C=CC(=O)CC(=O)CC(=O)CC([O-])=O)C=C1
InChI Identifier
InChI=1S/C15H14O6/c16-11-4-1-10(2-5-11)3-6-12(17)7-13(18)8-14(19)9-15(20)21/h1-6,16H,7-9H2,(H,20,21)/p-1
InChI KeyYGTSJOBIWGILCS-UHFFFAOYSA-M
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassHydroxycinnamic acids and derivatives
Direct ParentHydroxycinnamic acids and derivatives
Alternative Parents
Substituents
  • Hydroxycinnamic acid or derivatives
  • Medium-chain keto acid
  • Styrene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Beta-keto acid
  • Hydroxy fatty acid
  • 1,3-diketone
  • Phenol
  • Monocyclic benzene moiety
  • Fatty acyl
  • Benzenoid
  • Keto acid
  • 1,3-dicarbonyl compound
  • Unsaturated fatty acid
  • Acryloyl-group
  • Enone
  • Alpha,beta-unsaturated ketone
  • Ketone
  • Carboxylic acid
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organooxygen compound
  • Organic anion
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-coumaroyltriacetate 10V, Negative-QTOFsplash10-000j-2490000000-e1095f29105adc57bfdb2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-coumaroyltriacetate 20V, Negative-QTOFsplash10-000t-5590000000-a9b04223febe52f695072019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-coumaroyltriacetate 40V, Negative-QTOFsplash10-0a4l-9740000000-bb7739608cee9b09e1242019-02-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB031078
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25203328
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available