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Showing Compound Pipermethystine (FDB011533)

Record Information
Version1.0
Creation date2010-04-08 22:09:41 UTC
Update date2019-11-26 03:05:03 UTC
Primary IDFDB011533
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePipermethystine
DescriptionPipermethystine belongs to the class of organic compounds known as hydropyridines. Hydropyridines are compounds containing a hydrogenated pyridine ring (i.e. containing less than the maximum number of double bonds.). Pipermethystine has been detected, but not quantified in, beverages. This could make pipermethystine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Pipermethystine.
CAS Number71627-22-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.028 g/LALOGPS
logP1.78ALOGPS
logP1.65ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)15ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area63.68 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity77.2 m³·mol⁻¹ChemAxon
Polarizability30.04 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H17NO4
IUPAC name6-oxo-1-(3-phenylpropanoyl)-1,2,3,6-tetrahydropyridin-3-yl acetate
InChI IdentifierInChI=1S/C16H17NO4/c1-12(18)21-14-8-10-16(20)17(11-14)15(19)9-7-13-5-3-2-4-6-13/h2-6,8,10,14H,7,9,11H2,1H3
InChI KeyJLNNQCUATONMIT-UHFFFAOYSA-N
Isomeric SMILESCC(=O)OC1CN(C(=O)CCC2=CC=CC=C2)C(=O)C=C1
Average Molecular Weight287.3105
Monoisotopic Molecular Weight287.115758037
Classification
Description Belongs to the class of organic compounds known as hydropyridines. Hydropyridines are compounds containing a hydrogenated pyridine ring (i.E. Containing less than the maximum number of double bonds.).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassHydropyridines
Direct ParentHydropyridines
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Hydropyridine
  • Carboxylic acid imide, n-substituted
  • Benzenoid
  • Carboxylic acid imide
  • Dicarboximide
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSPipermethystine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9530000000-5c26d5c0e696f58befbfSpectrum
Predicted GC-MSPipermethystine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002s-1390000000-538017a875af7cca90ad2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002b-8790000000-8c4e1c6f082794de78a22015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06sm-5900000000-baeccd6121337b6b636e2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000l-1190000000-fa1e9589a94f6b3865862015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-6890000000-7a27ec94699e31f96d842015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9500000000-09683c9534d40779281f2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01r6-2590000000-d3e642a8cd07e26d79d42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bt9-7930000000-2fb6964bc6a6b3b8faca2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0btc-9700000000-aafecfe1b3874010bdb82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1390000000-496a194fefc172f8556a2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-5910000000-2a324b23e54d081162202021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-3900000000-f692d89bc981cebdfe392021-09-25View Spectrum
NMRNot Available
ChemSpider ID168674
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID194391
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33486
CRC / DFC (Dictionary of Food Compounds) IDGQF53-K:GQF53-K
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00037653
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDPipermethystine
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
No data available in table
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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