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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2009-04-06 16:19:48 UTC
Update Date2019-07-23 05:57:26 UTC
HMDB IDHMDB0012135
Secondary Accession Numbers
  • HMDB12135
Metabolite Identification
Common Name1-(3-Aminopropyl)-4-aminobutanal
Description1-(3-Aminopropyl)-4-aminobutanal is an intermediate in beta-alanine biosynthesis I. Beta-alanine is the only naturally occurring beta-amino acid - the amino group is at the β-position from the carboxylate group. It is formed in vivo by the degradation of dihydrouracil and carnosine. Beta-alanine is a component of the naturally occurring peptides carnosine and anserine and also of pantothenic acid (Vitamin B-5) which itself is a component of coenzyme A. In beta-alanine biosynthesis I pathway, 1 (3 Aminopropyl) 4 aminobutanal is generated from the hydrolysis of spermine and can be converted by spontaneous cyclization to 1-(3-aminopropyl)-pyrrolinium.
Structure
Data?1563861446
Synonyms
ValueSource
4-(3-aminopropylamino)ButyraldehydeChEBI
4-[(3-Aminopropyl)amino]butanalHMDB
ABAPHMDB
N-(3-Aminopropyl)-4-aminobutanalHMDB
N-(3-Oxopropyl)-1,4-butanediamineHMDB
N-(3-Oxopropyl)-1,4-diaminobutaneHMDB
N-(4-Aminobutyl)-3-aminopropanalHMDB
N-(4-Aminobutyl)-aminopropanalHMDB
Spermidine monoaldehyde 1HMDB
Chemical FormulaC7H16N2O
Average Molecular Weight144.2147
Monoisotopic Molecular Weight144.126263144
IUPAC Name4-[(3-aminopropyl)amino]butanal
Traditional Name4-[(3-aminopropyl)amino]butanal
CAS Registry NumberNot Available
SMILES
NCCCNCCCC=O
InChI Identifier
InChI=1S/C7H16N2O/c8-4-3-6-9-5-1-2-7-10/h7,9H,1-6,8H2
InChI KeyJNZUMEMWAPJNLC-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlpha-hydrogen aldehydes
Alternative Parents
Substituents
  • Alpha-hydrogen aldehyde
  • Secondary amine
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility37.1 g/LALOGPS
logP-0.22ALOGPS
logP-1.1ChemAxon
logS-0.59ALOGPS
pKa (Strongest Acidic)14.79ChemAxon
pKa (Strongest Basic)10.55ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area55.12 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity42.12 m³·mol⁻¹ChemAxon
Polarizability17.39 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-053r-9100000000-01ceed09fc7824bd4304JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-1900000000-e7ee3afef0ed6bb8ef33JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05i4-9400000000-cc1d08ec5dc6a5ea8e6aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-ed2dc3aae40942bc6a6dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-67e684301d8904fd8e82JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-2900000000-23f91c33afd4166dded1JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-c2024785b3400b73c49cJSpectraViewer | MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB028797
KNApSAcK IDNot Available
Chemspider ID14496796
KEGG Compound IDNot Available
BioCyc IDCPD-6121
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound19913541
PDB IDNot Available
ChEBI ID51824
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available