Showing metabocard for 1,3-Diaminopropane (MMDBc0032911)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:27:02 UTC
Update Date2022-08-31 21:45:33 UTC
Metabolite IDMMDBc0032911
Metabolite Identification
Common Name1,3-Diaminopropane
Description1,3-Diaminopropane, also known as DAP or trimethylenediamine, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing a primary aliphatic amine group. 1,3-Diaminopropane is a stable, flammable, and highly hygroscopic fluid. It is a polyamine that is normally quite toxic if swallowed, inhaled, or absorbed through the skin. It is a catabolic byproduct of spermidine. It is also a precursor in the enzymatic synthesis of beta-alanine. 1,3-Diaminopropane is involved in the arginine/proline metabolic pathways and the beta-alanine metabolic pathway. 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.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x000055d2495f3d60>


  Mrv1652309032023462D          

  5  4  0  0  0  0            999 V2000
    1.2375   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x000055d2495f3d60>

HMDB0000002
     RDKit          3D
1,3-Diaminopropane
 15 14  0  0  0  0  0  0  0  0999 V2000
    2.3332   -0.0746    0.5309 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490    0.5049    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014   -0.6258   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856   -0.1577   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510    0.6261    0.6358 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742   -1.0844    0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916    0.1710   -0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7458    1.1454    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    1.1566   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147   -1.2290    0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016   -1.2123   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9101   -1.0701   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284    0.3768   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4041    1.4142    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173    0.0591    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  2  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
M  END
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3D SDF for #<Metabolite:0x000055d2495f3d60>


  Mrv1652309032023462D          

  5  4  0  0  0  0            999 V2000
    1.2375   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032911

> <DATABASE_NAME>
MIME

> <SMILES>
NCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2

> <INCHI_KEY>
XFNJVJPLKCPIBV-UHFFFAOYSA-N

> <FORMULA>
C3H10N2

> <MOLECULAR_WEIGHT>
74.1249

> <EXACT_MASS>
74.08439833

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
9.059383875573538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propane-1,3-diamine

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-1.362482935

> <ALOGPS_LOGS>
0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.169241483553524

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
22.734

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.37e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α,ω-propanediamine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x000055d2495f3d60>

HMDB0000002
     RDKit          3D
1,3-Diaminopropane
 15 14  0  0  0  0  0  0  0  0999 V2000
    2.3332   -0.0746    0.5309 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490    0.5049    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014   -0.6258   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856   -0.1577   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510    0.6261    0.6358 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742   -1.0844    0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916    0.1710   -0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7458    1.1454    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    1.1566   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147   -1.2290    0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016   -1.2123   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9101   -1.0701   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284    0.3768   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4041    1.4142    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173    0.0591    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  2  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
M  END
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PDB for #<Metabolite:0x000055d2495f3d60>

HEADER    PROTEIN                                 03-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-20         0                                  
HETATM    1  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976  -0.564   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       4.977  -1.334   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      -0.357  -1.334   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2                                                            
CONECT    5    3                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for #<Metabolite:0x000055d2495f3d60>

COMPND    HMDB0000002
HETATM    1  N1  UNL     1       2.333  -0.075   0.531  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.049   0.505   0.191  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.101  -0.626  -0.090  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.286  -0.158  -0.460  1.00  0.00           C  
HETATM    5  N2  UNL     1      -1.851   0.626   0.636  1.00  0.00           N  
HETATM    6  H1  UNL     1       2.274  -1.084   0.771  1.00  0.00           H  
HETATM    7  H2  UNL     1       3.092   0.171  -0.110  1.00  0.00           H  
HETATM    8  H3  UNL     1       0.746   1.145   1.017  1.00  0.00           H  
HETATM    9  H4  UNL     1       1.185   1.157  -0.705  1.00  0.00           H  
HETATM   10  H5  UNL     1       0.015  -1.229   0.820  1.00  0.00           H  
HETATM   11  H6  UNL     1       0.502  -1.212  -0.941  1.00  0.00           H  
HETATM   12  H7  UNL     1      -1.910  -1.070  -0.570  1.00  0.00           H  
HETATM   13  H8  UNL     1      -1.328   0.377  -1.414  1.00  0.00           H  
HETATM   14  H9  UNL     1      -2.404   1.414   0.240  1.00  0.00           H  
HETATM   15  H10 UNL     1      -2.517   0.059   1.209  1.00  0.00           H  
CONECT    1    2    6    7
CONECT    2    3    8    9
CONECT    3    4   10   11
CONECT    4    5   12   13
CONECT    5   14   15
END
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SMILES for #<Metabolite:0x000055d2495f3d60>

NCCCN
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INCHI for #<Metabolite:0x000055d2495f3d60>

InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2
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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
Molecular FormulaC3H10N2
Average Mass74.1249
Monoisotopic Mass74.08439833
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