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Paucine (FDB001105)

Record Information
Version1.0
Creation date2010-04-08 22:04:50 UTC
Update date2020-02-24 19:10:19 UTC
Primary IDFDB001105
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePaucine
DescriptionPaucine belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. Paucine has been detected, but not quantified in, a few different foods, such as avocados (Persea americana), eggplants (Solanum melongena), and fruits. This could make paucine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Paucine.
CAS Number29554-26-5
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.18 g/LALOGPS
logP0.63ALOGPS
logP-0.55ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)7.75ChemAxon
pKa (Strongest Basic)12.69ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area99.07 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity71.72 m³·mol⁻¹ChemAxon
Polarizability27.8 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H18N2O3
IUPAC name(Z,2Z)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)propa-2-enimidic acid
InChI IdentifierInChI=1S/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)/b6-4-
InChI KeyKTZNZCYTXQYEHT-XQRVVYSFSA-N
Isomeric SMILESNCCCC\N=C(/O)\C=C/C1=CC(O)=C(O)C=C1
Average Molecular Weight250.2936
Monoisotopic Molecular Weight250.131742452
Classification
Description Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenediols
Direct ParentCatechols
Alternative Parents
Substituents
  • Catechol
  • Styrene
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Carboximidic acid
  • Carboximidic acid derivative
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Amine
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 62.38%; H 7.25%; N 11.19%; O 19.18%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSPaucine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01q9-9710000000-83e750853026126b3eaeSpectrum
Predicted GC-MSPaucine, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ue9-7006900000-fde5744144b4802e0811Spectrum
Predicted GC-MSPaucine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0019-9160000000-ca008be3a6368fda476b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0079-9100000000-fe38c7990c4a88bc09932016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-9100000000-34629f1c0162d7f849852016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1290000000-6e558b4b21a5ac0393a02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01rb-5960000000-ea3a5da9464b5421a4362016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9400000000-99fa8fe91e106b64249c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-ff1daeeaa5b95133695a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-1590000000-dde974faae7120ad783c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dr-4900000000-3d14b43a0d7e93a7a6e02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000t-0290000000-f73636a887a20e978dbc2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1910000000-35af733e55fca776832c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0019-3900000000-8f1473c177e4fd4fa3b12021-09-22View Spectrum
NMRNot Available
ChemSpider ID30776796
ChEMBL IDNot Available
KEGG Compound IDC03002
Pubchem Compound ID5280559
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29876
CRC / DFC (Dictionary of Food Compounds) IDBTB33-C:BTB33-C
EAFUS IDNot Available
Dr. Duke IDN-CAFFEOYLPUTRESCINE
BIGG IDNot Available
KNApSAcK IDC00002719
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
FoodReference
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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).