Showing Compound Card for 1,3-Diaminopropane (CDB004779)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesenzymes (7) Show 11 proteinsXML
Show more...Show more...
Record Information
Version1.0
Created at2020-04-17 18:35:54 UTC
Updated at2020-12-07 19:10:55 UTC
CannabisDB IDCDB004779
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1,3-Diaminopropane
Description1,3-Diaminopropane, also known as 1,3-propanediamine or tn, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. 1,3-Diaminopropane is a very strong basic compound (based on its pKa). 1,3-Diaminopropane exists in all living species, ranging from bacteria to humans. Outside of the human body, 1,3-Diaminopropane has been detected, but not quantified in, several different foods, such as cassava, shiitakes, oyster mushrooms, muscadine grapes, and cinnamons. This could make 1,3-diaminopropane a potential biomarker for the consumption of these foods. An alkane-alpha,omega-diamine comprising a propane skeleton with amino substituents at positions 1 and 3. 1,3-Diaminopropane is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1,3-PropanediamineChEBI
1,3-PropylenediamineChEBI
Propane-1,3-diamineChEBI
tnChEBI
TrimethylenediamineKegg
1,3-DiaminepropaneMeSH
Trimethylenediamine dihydrochlorideMeSH
Trimethylenediamine hydrochlorideMeSH
1,3-diamino-N-PropaneHMDB
1,3-TrimethylenediamineHMDB
3-AminopropylamineHMDB
a,W-PropanediamineHMDB
1,3-DiaminopropaneChEBI
Chemical FormulaC3H10N2
Average Molecular Weight74.12
Monoisotopic Molecular Weight74.0844
IUPAC Namepropane-1,3-diamine
Traditional Nameα,ω-propanediamine
CAS Registry Number109-76-2
SMILES
NCCCN
InChI Identifier
InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2
InChI KeyXFNJVJPLKCPIBV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentMonoalkylamines
Alternative Parents
Substituents
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-12 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logP-1.43HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
logP-1.4ALOGPS
logP-1.4ChemAxon
logS0.77ALOGPS
pKa (Strongest Basic)10.17ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.04 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity22.73 m³·mol⁻¹ChemAxon
Polarizability9.06 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
MS/MS
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, D2O, experimental)Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Spectrum
2D NMR[1H, 1H]-TOCSY. Unexported temporarily by An Chi on Oct 15, 2021 until json or nmrML file is generated. 2D NMR Spectrum (experimental)Spectrum
Pathways
Pathways
Protein Targets
Enzymes
Protein NameGene NameLocusUniprot IDDetails
Spermine synthaseSMSXp22.1P52788 details
Deoxyhypusine synthaseDHPS19p13.2P49366 details
Amiloride-sensitive amine oxidase [copper-containing]ABP17q36.1P19801 details
Membrane primary amine oxidaseAOC317q21Q16853 details
Retina-specific copper amine oxidaseAOC217q21O75106 details
S-adenosylmethionine decarboxylase proenzymeAMD16q21P17707 details
Ornithine decarboxylaseODC12p25P11926 details
TransportersNot Available
Metal Bindings
Protein NameGene NameLocusUniprot IDDetails
Amiloride-sensitive amine oxidase [copper-containing]ABP17q36.1P19801 details
Membrane primary amine oxidaseAOC317q21Q16853 details
Retina-specific copper amine oxidaseAOC217q21O75106 details
Receptors
Protein NameGene NameLocusUniprot IDDetails
Amiloride-sensitive amine oxidase [copper-containing]ABP17q36.1P19801 details
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0060172
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB005274
KNApSAcK IDC00007404
Chemspider ID415
KEGG Compound IDC00986
BioCyc IDCPD-313
BiGG IDNot Available
Wikipedia Link1,3-Diaminopropane
METLIN IDNot Available
PubChem Compound428
PDB IDNot Available
ChEBI ID15725
References
General ReferencesNot Available

Only showing the first 10 proteins. There are 11 proteins in total.

Show All

Enzymes

Enzyme Details
1. Spermine synthase
General function:
Involved in spermine synthase activity
Specific function:
Catalyzes the production of spermine from spermidine and decarboxylated S-adenosylmethionine (dcSAM).
Gene Name:
SMS
Uniprot ID:
P52788
Molecular weight:
35278.2
Enzyme Details
2. Deoxyhypusine synthase
General function:
Involved in peptidyl-lysine modification to hypusine
Specific function:
Catalyzes the NAD-dependent oxidative cleavage of spermidine and the subsequent transfer of the butylamine moiety of spermidine to the epsilon-amino group of a specific lysine residue of the eIF-5A precursor protein to form the intermediate deoxyhypusine residue.
Gene Name:
DHPS
Uniprot ID:
P49366
Molecular weight:
40970.28
Enzyme Details
3. Amiloride-sensitive amine oxidase [copper-containing]
General function:
Involved in copper ion binding
Specific function:
Catalyzes the degradation of compounds such as putrescine, histamine, spermine, and spermidine, substances involved in allergic and immune responses, cell proliferation, tissue differentiation, tumor formation, and possibly apoptosis. Placental DAO is thought to play a role in the regulation of the female reproductive function.
Gene Name:
ABP1
Uniprot ID:
P19801
Molecular weight:
85377.1
Enzyme Details
4. Membrane primary amine oxidase
General function:
Involved in copper ion binding
Specific function:
Cell adhesion protein that participates in lymphocyte recirculation by mediating the binding of lymphocytes to peripheral lymph node vascular endothelial cells in an L-selectin-independent fashion. Has a monoamine oxidase activity. May play a role in adipogenesis.
Gene Name:
AOC3
Uniprot ID:
Q16853
Molecular weight:
84621.27
Enzyme Details
5. Retina-specific copper amine oxidase
General function:
Involved in copper ion binding
Specific function:
Has a monoamine oxidase activity with substrate specificity for 2-phenylethylamine and tryptamine. May play a role in adipogenesis. May be a critical modulator of signal transmission in retina.
Gene Name:
AOC2
Uniprot ID:
O75106
Molecular weight:
80515.11
Enzyme Details
6. S-adenosylmethionine decarboxylase proenzyme
General function:
Involved in adenosylmethionine decarboxylase activity
Specific function:
Not Available
Gene Name:
AMD1
Uniprot ID:
P17707
Molecular weight:
21301.015
Enzyme Details
7. Ornithine decarboxylase
General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
ODC1
Uniprot ID:
P11926
Molecular weight:
51147.73

Only showing the first 10 proteins. There are 11 proteins in total.

Show All