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Showing Compound Putreanine (FDB023827)

Record Information
Version1.0
Creation date2011-09-21 00:35:24 UTC
Update date2015-07-21 06:57:53 UTC
Primary IDFDB023827
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePutreanine
DescriptionPutreanine is a new amino acid isolated from mammalian and bird brain.Its structure represents a condensation of putrescine and b-alanine and is therefore named putreanine.This amino acid can be synthesized by condensation of 4-phthalimino-1-bromobutane and ethyl b-alaninate followed by add hydrolysis.It was only detected in the central nervous system of mammalian and avian organisms. Its concentration was highest in caudal regions of the brain, and the white matter of the cerebral and cerebellar cortices and the spinal cord contained more than grey matter of the corresponding areas. Putreanine appears in the brain of rats 2 weeks after birth and subsequently its concentration increases for several months.The concentration of this amino acid in mammalian brain is roughly 50 mmoles per g, which is comparable to the concentrations of branched amino acids, aromatic amino acids, histidine, and ornithine in the same tissue.[PMID:5350953] [HMDB]
CAS Number25887-39-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility9.23 g/LALOGPS
logP-2.4ALOGPS
logP-3.4ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)4.05ChemAxon
pKa (Strongest Basic)10.69ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area76.97 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity54.23 m³·mol⁻¹ChemAxon
Polarizability18.47 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H17N2O2
IUPAC name3-[(4-azaniumylbutyl)amino]propanoic acid
InChI IdentifierInChI=1S/C7H16N2O2/c8-4-1-2-5-9-6-3-7(10)11/h9H,1-6,8H2,(H,10,11)/p+1
InChI KeyBTSHXVLJDRJCMM-UHFFFAOYSA-O
Isomeric SMILES[NH3+]CCCCNCCC(O)=O
Average Molecular Weight161.2221
Monoisotopic Molecular Weight161.129002798
Classification
Description Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentBeta amino acids and derivatives
Alternative Parents
Substituents
  • Beta amino acid or derivatives
  • Amino acid
  • Carboxylic acid
  • Secondary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Secondary amine
  • Amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic cation
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSPutreanine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001l-9200000000-acb9ac23a27032c7f413Spectrum
Predicted GC-MSPutreanine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00e9-9300000000-1bca2c5630f48f53263bSpectrum
Predicted GC-MSPutreanine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1900000000-32ee50ddebbb9a1e89fd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fs-9500000000-1bb8b92d76b541995e152016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9000000000-0c788505a55f0ca986ce2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1900000000-7185cc85b4bad1e0ae6e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03xu-4900000000-9e5901b25a515db47b672016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00du-9000000000-ad5d544137e11b1db39c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dl-3900000000-5f30eda8472c979571782021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9100000000-74ae3aeb78b35a5bd54c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-e308fe2ecc21d7b7fada2021-09-24View Spectrum
NMRNot Available
ChemSpider ID21232259
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID53477800
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB06078
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
Processing...
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