Record Information
Version1.0
Creation date2010-04-08 22:10:00 UTC
Update date2019-11-26 03:06:15 UTC
Primary IDFDB012135
Secondary Accession Numbers
  • FDB012136
Chemical Information
FooDB NameCinnatriacetin A
DescriptionCinnatriacetin A belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. Cinnatriacetin A has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make cinnatriacetin a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cinnatriacetin A.
CAS NumberNot Available
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0086 g/LALOGPS
logP4.33ALOGPS
logP5.21ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)4.06ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity110.41 m³·mol⁻¹ChemAxon
Polarizability42.39 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC23H20O5
IUPAC name(5Z)-14-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}tetradec-5-en-8,10,12-triynoic acid
InChI IdentifierInChI=1S/C23H20O5/c24-21-16-13-20(14-17-21)15-18-23(27)28-19-11-9-7-5-3-1-2-4-6-8-10-12-22(25)26/h4,6,13-18,24H,2,8,10,12,19H2,(H,25,26)/b6-4-,18-15+
InChI KeyUGVOYXYFLWZKOM-MJLPGFBBSA-N
Isomeric SMILESOC(=O)CCC\C=C/CC#CC#CC#CCOC(=O)\C=C\C1=CC=C(O)C=C1
Average Molecular Weight376.4019
Monoisotopic Molecular Weight376.13107375
Classification
Description Belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassHydroxycinnamic acids and derivatives
Direct ParentCoumaric acid esters
Alternative Parents
Substituents
  • Coumaric acid ester
  • Coumaric acid or derivatives
  • Cinnamic acid ester
  • Styrene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Fatty acid ester
  • Phenol
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Benzenoid
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSCinnatriacetin A, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00kb-1922000000-730bd80c1de16d98aedaSpectrum
Predicted GC-MSCinnatriacetin A, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-066r-5593240000-5247f31d13b9d5b10e25Spectrum
Predicted GC-MSCinnatriacetin A, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056s-0639000000-26aa90d2b13475764fc12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0292-0921000000-a55785cacd53f60a6e932016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-3900000000-3aec07a358b09a88c4982016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01ta-0927000000-c39cd805d90972f3a3932016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dj-0911000000-607b171a136630f49cbe2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06r2-3910000000-fb78ba618ae75112144e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-02di-0908000000-d25d5c31f8a12be3f8e52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066r-4912000000-653b8bd29204c6b413042021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-2900000000-b09969b1dd3f38fb579f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0924000000-094cb6978386eb4dd4ec2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-0900000000-a936d9678ae23e17af8c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0900000000-266e3c528b906ec82dd02021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDHBY20-Z:HDN40-Q
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00015372
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Common mushroomExpected but not quantifiedNot AvailableDFC CODES
Oyster mushroomExpected but not quantifiedNot AvailableDFC CODES
Showing 1 to 2 of 2 entries
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference