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γ-Aminobutyric acid-betaxanthin (FDB097395)

Record Information
Version1.0
Creation date2020-04-02 17:55:41 UTC
Update date2020-04-02 17:55:43 UTC
Primary IDFDB097395
Secondary Accession NumbersNot Available
Chemical Information
FooDB Nameγ-Aminobutyric acid-betaxanthin
Description(2S,4E)-4-[(2Z)-2-[(3-carboxypropyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. Based on a literature review very few articles have been published on (2S,4E)-4-[(2Z)-2-[(3-carboxypropyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.26 g/LALOGPS
logP0.78ALOGPS
logP-3.7ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)3.48ChemAxon
pKa (Strongest Basic)10.34ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area136.29 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity73.27 m³·mol⁻¹ChemAxon
Polarizability29.62 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H16N2O6
IUPAC name(2S,4E)-4-[(2Z)-2-[(3-carboxypropyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid
InChI IdentifierInChI=1S/C13H16N2O6/c16-11(17)2-1-4-14-5-3-8-6-9(12(18)19)15-10(7-8)13(20)21/h3,5-6,10,15H,1-2,4,7H2,(H,16,17)(H,18,19)(H,20,21)/b8-3-,14-5-/t10-/m0/s1
InChI KeyICGRVJRPJJYWPZ-FDLAANOMSA-N
Isomeric SMILESOC(=O)CCC\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O
Average Molecular Weight296.279
Monoisotopic Molecular Weight296.100836243
Classification
Description Belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentGamma amino acids and derivatives
Alternative Parents
Substituents
  • Gamma amino acid or derivatives
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • L-alpha-amino acid
  • Tricarboxylic acid or derivatives
  • Tetrahydropyridine
  • Hydropyridine
  • Amino acid
  • Shiff base
  • Aldimine
  • Carboxylic acid
  • Secondary aliphatic amine
  • Enamine
  • Secondary amine
  • Azacycle
  • Organoheterocyclic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organic oxide
  • Organopnictogen compound
  • Imine
  • Organonitrogen compound
  • Organooxygen compound
  • Amine
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic nitrogen compound
  • Organic oxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
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-MSγ-Aminobutyric acid-betaxanthin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udl-3490000000-12ea0a5c83b03a606bd2Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f92-1190000000-9c0d4f27751ab37d01722017-06-28View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udl-4970000000-396c3e6475113a0dc94f2017-06-28View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052o-8910000000-c97320698db87c6529ed2017-06-28View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0190000000-effdaffc50b6779b671a2017-06-28View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfs-1390000000-5125495ca51c13215cf82017-06-28View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bt9-8910000000-9280ac40c5f0238b45522017-06-28View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-482fa9a3285fbe523f612021-10-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ufv-0960000000-7dceed37283284ec21332021-10-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6t-0900000000-cadee91ad78c4e49c1c92021-10-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0590000000-0df816cd322fb4cbc4e42021-10-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03g0-0940000000-3b1c242856fbfa7fbee82021-10-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01p9-2910000000-5f16be0d3c6d445776742021-10-22View 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) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
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