Np mrd loader

Showing NP-Card for Norspermidine (NP0000688)

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Record Information
Version1.0
Created at2009-01-30 15:03:41 UTC
Updated at2021-08-19 23:58:20 UTC
NP-MRD IDNP0000688
Secondary Accession NumbersNone
Natural Product Identification
Common NameNorspermidine
DescriptionNorspermidine, also known as caldine or dipropylentriamin, belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. Norspermidine exists in all living organisms, ranging from bacteria to humans. Norspermidine has been detected, but not quantified, in several different foods, such as narrowleaf cattails, agaves, hickory nuts, sour cherries, and european chestnuts.
Structure
Data?1628564080
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0000688 (Norspermidine)


  Mrv1652306242117433D          

 26 25  0  0  0  0            999 V2000
   -3.8000   -0.0575   -1.2338 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7332   -0.5074    0.1356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5242    0.1417    0.7663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2586   -0.2522    0.0328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0981    0.3692    0.6368 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.0650   -0.0601   -0.1245 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3398    0.5243    0.4112 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4709   -0.0015   -0.4699 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7222    0.5669    0.0497 N   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2789   -0.7050   -1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0750    0.9398   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6253   -0.2066    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6329   -1.5963    0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093    1.2594    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498   -0.0711    1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774    0.0686   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1035   -1.3524    0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068    0.1157    1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131   -1.1730   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862    0.2376   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229    0.3427    1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110    1.6332    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3497    0.3544   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305   -1.1031   -0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988    0.6546    1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4631   -0.1218   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
M  END
Download

3D MOL for NP0000688 (Norspermidine)

HMDB0011634
     RDKit          3D
Norspermidine
 26 25  0  0  0  0  0  0  0  0999 V2000
    3.9032    0.6951   -0.7093 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758    0.2366    0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407   -0.6384   -0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443   -1.1767    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2264   -0.1804    1.3091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498    0.5608    0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -0.2370    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594    0.6479   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1826   -0.0505   -0.8193 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934    1.5033   -1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8216    0.9753   -0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222    1.0697    0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5494   -0.3842    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4789   -1.5022   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735   -0.0878   -1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386   -1.8150    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152   -1.8147    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247   -0.2965    2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906    0.9601   -0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0146    1.4579    1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574   -0.6874    1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   -1.0711   -0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814    1.5285    0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098    0.9571   -1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0196    0.4155   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1578   -1.0658   -0.6747 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
M  END
Download

3D SDF for NP0000688 (Norspermidine)


  Mrv1652306242117433D          

 26 25  0  0  0  0            999 V2000
   -3.8000   -0.0575   -1.2338 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7332   -0.5074    0.1356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5242    0.1417    0.7663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2586   -0.2522    0.0328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0981    0.3692    0.6368 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.0650   -0.0601   -0.1245 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3398    0.5243    0.4112 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4709   -0.0015   -0.4699 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7222    0.5669    0.0497 N   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2789   -0.7050   -1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0750    0.9398   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6253   -0.2066    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6329   -1.5963    0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093    1.2594    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498   -0.0711    1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774    0.0686   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1035   -1.3524    0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068    0.1157    1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131   -1.1730   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862    0.2376   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229    0.3427    1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110    1.6332    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3497    0.3544   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305   -1.1031   -0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988    0.6546    1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4631   -0.1218   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0000688

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2

> <INCHI_KEY>
OTBHHUPVCYLGQO-UHFFFAOYSA-N

> <FORMULA>
C6H17N3

> <MOLECULAR_WEIGHT>
131.2193

> <EXACT_MASS>
131.142247559

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
16.711363715959948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(3-aminopropyl)amine

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-1.666926611

> <ALOGPS_LOGS>
-0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
10.401722635685779

> <JCHEM_POLAR_SURFACE_AREA>
64.07

> <JCHEM_REFRACTIVITY>
40.3238

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
norspermidine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0000688 (Norspermidine)

HMDB0011634
     RDKit          3D
Norspermidine
 26 25  0  0  0  0  0  0  0  0999 V2000
    3.9032    0.6951   -0.7093 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758    0.2366    0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407   -0.6384   -0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443   -1.1767    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2264   -0.1804    1.3091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498    0.5608    0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -0.2370    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594    0.6479   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1826   -0.0505   -0.8193 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934    1.5033   -1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8216    0.9753   -0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222    1.0697    0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5494   -0.3842    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4789   -1.5022   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735   -0.0878   -1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386   -1.8150    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152   -1.8147    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247   -0.2965    2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906    0.9601   -0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0146    1.4579    1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574   -0.6874    1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   -1.0711   -0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814    1.5285    0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098    0.9571   -1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0196    0.4155   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1578   -1.0658   -0.6747 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
M  END
Download

PDB for NP0000688 (Norspermidine)

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  N   UNK     0      -3.800  -0.058  -1.234  0.00  0.00           N+0
HETATM    2  C   UNK     0      -3.733  -0.507   0.136  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.524   0.142   0.766  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.259  -0.252   0.033  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.098   0.369   0.637  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.065  -0.060  -0.125  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.340   0.524   0.411  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.471  -0.002  -0.470  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.722   0.567   0.050  0.00  0.00           N+0
HETATM   10  H   UNK     0      -4.279  -0.705  -1.868  0.00  0.00           H+0
HETATM   11  H   UNK     0      -4.075   0.940  -1.325  0.00  0.00           H+0
HETATM   12  H   UNK     0      -4.625  -0.207   0.730  0.00  0.00           H+0
HETATM   13  H   UNK     0      -3.633  -1.596   0.150  0.00  0.00           H+0
HETATM   14  H   UNK     0      -2.609   1.259   0.651  0.00  0.00           H+0
HETATM   15  H   UNK     0      -2.450  -0.071   1.849  0.00  0.00           H+0
HETATM   16  H   UNK     0      -1.277   0.069  -1.026  0.00  0.00           H+0
HETATM   17  H   UNK     0      -1.103  -1.352   0.067  0.00  0.00           H+0
HETATM   18  H   UNK     0      -0.007   0.116   1.643  0.00  0.00           H+0
HETATM   19  H   UNK     0       1.113  -1.173  -0.102  0.00  0.00           H+0
HETATM   20  H   UNK     0       0.986   0.238  -1.188  0.00  0.00           H+0
HETATM   21  H   UNK     0       2.523   0.343   1.469  0.00  0.00           H+0
HETATM   22  H   UNK     0       2.311   1.633   0.249  0.00  0.00           H+0
HETATM   23  H   UNK     0       3.350   0.354  -1.509  0.00  0.00           H+0
HETATM   24  H   UNK     0       3.531  -1.103  -0.438  0.00  0.00           H+0
HETATM   25  H   UNK     0       4.599   0.655   1.072  0.00  0.00           H+0
HETATM   26  H   UNK     0       5.463  -0.122  -0.220  0.00  0.00           H+0
CONECT    1    2   10   11                                                  
CONECT    2    1    3   12   13                                             
CONECT    3    2    4   14   15                                             
CONECT    4    3    5   16   17                                             
CONECT    5    4    6   18                                                  
CONECT    6    5    7   19   20                                             
CONECT    7    6    8   21   22                                             
CONECT    8    7    9   23   24                                             
CONECT    9    8   25   26                                                  
CONECT   10    1                                                            
CONECT   11    1                                                            
CONECT   12    2                                                            
CONECT   13    2                                                            
CONECT   14    3                                                            
CONECT   15    3                                                            
CONECT   16    4                                                            
CONECT   17    4                                                            
CONECT   18    5                                                            
CONECT   19    6                                                            
CONECT   20    6                                                            
CONECT   21    7                                                            
CONECT   22    7                                                            
CONECT   23    8                                                            
CONECT   24    8                                                            
CONECT   25    9                                                            
CONECT   26    9                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END
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3D PDB for NP0000688 (Norspermidine)

COMPND    HMDB0011634
HETATM    1  N1  UNL     1       3.903   0.695  -0.709  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.976   0.237   0.302  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.941  -0.638  -0.392  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.944  -1.177   0.606  1.00  0.00           C  
HETATM    5  N2  UNL     1       0.226  -0.180   1.309  1.00  0.00           N  
HETATM    6  C4  UNL     1      -0.750   0.561   0.624  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.995  -0.237   0.275  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.959   0.648  -0.457  1.00  0.00           C  
HETATM    9  N3  UNL     1      -4.183  -0.050  -0.819  1.00  0.00           N  
HETATM   10  H1  UNL     1       3.493   1.503  -1.264  1.00  0.00           H  
HETATM   11  H2  UNL     1       4.822   0.975  -0.279  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.522   1.070   0.880  1.00  0.00           H  
HETATM   13  H4  UNL     1       3.549  -0.384   1.017  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.479  -1.502  -0.823  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.474  -0.088  -1.226  1.00  0.00           H  
HETATM   16  H7  UNL     1       0.239  -1.815   0.016  1.00  0.00           H  
HETATM   17  H8  UNL     1       1.515  -1.815   1.316  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.125  -0.297   2.312  1.00  0.00           H  
HETATM   19  H10 UNL     1      -0.291   0.960  -0.315  1.00  0.00           H  
HETATM   20  H11 UNL     1      -1.015   1.458   1.249  1.00  0.00           H  
HETATM   21  H12 UNL     1      -2.457  -0.687   1.147  1.00  0.00           H  
HETATM   22  H13 UNL     1      -1.690  -1.071  -0.403  1.00  0.00           H  
HETATM   23  H14 UNL     1      -3.181   1.528   0.141  1.00  0.00           H  
HETATM   24  H15 UNL     1      -2.510   0.957  -1.438  1.00  0.00           H  
HETATM   25  H16 UNL     1      -5.020   0.416  -0.398  1.00  0.00           H  
HETATM   26  H17 UNL     1      -4.158  -1.066  -0.675  1.00  0.00           H  
CONECT    1    2   10   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5   16   17
CONECT    5    6   18
CONECT    6    7   19   20
CONECT    7    8   21   22
CONECT    8    9   23   24
CONECT    9   25   26
END
Download

SMILES for NP0000688 (Norspermidine)

[H]N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]
Download

INCHI for NP0000688 (Norspermidine)

InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2
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View in JSmol
Synonyms
ValueSource
1,7-Diamino-4-azaheptaneChEBI
3,3'-Iminobis(propylamine)ChEBI
3,3'-IminobispropylamineChEBI
3,3'-Iminodi(propylamine)ChEBI
3,3-DiaminodipropylamineChEBI
4-Azaheptane-1,7-diamineChEBI
DipropylenetriamineChEBI
N-(3-Aminopropyl)-1,3-propanediamineChEBI
N-(3-Aminopropyl)propane-1,3-diamineChEBI
N-3-Aminopropyl-1,3-diaminopropaneChEBI
Bis(3-aminopropyl)amineKegg
-1,3-PropanediamineHMDB
3, 3'-DiaminodipropylamineHMDB
3, {3'-iminobis[propylamine]}HMDB
3,3'-Diamino-dipropylamineHMDB
3,3'-DiaminodipropylamineHMDB
3,3'-Iminobis-1-propanamineHMDB
3,3'-Iminobis-propylamineHMDB
3,3'-IminopropylamineHMDB
4-AzaheptamethylenediamineHMDB
Aminobis(propylamine)HMDB
CaldineHMDB
Dipropylene triamineHMDB
DipropylentriaminHMDB
Imino-bis(3-propylamine)HMDB
Iminobis(propylamine)HMDB
Initiating explosive iminobispropylamineHMDB
Initiating explosive iminobispropylamine (dot)HMDB
N-(3-Aminopropyl)-1, 3-propanediamineHMDB
N-3-AminopropylHMDB
Bis(3,3'-aminopropyl)amineHMDB
3,3'-DiaminopropylamineHMDB
NorspermidineChEBI
Chemical FormulaC6H17N3
Average Mass131.2193 Da
Monoisotopic Mass131.14225 Da
IUPAC Namebis(3-aminopropyl)amine
Traditional Namenorspermidine
CAS Registry Number56-18-8
SMILES
[H]N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]
InChI Identifier
InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2
InChI KeyOTBHHUPVCYLGQO-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, simulated)V.dorna832021-09-06View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)V.dorna832021-09-06View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, simulated)V.dorna832021-08-16View Spectrum
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Antheraea yamamaiLOTUS Database
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Cyanidium caldariumLOTUS Database
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Hydrilla verticillataLOTUS Database
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Medicago sativaKNApSAcK Database
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Utricularia intermediaLOTUS Database
Vibrio alginolyticusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentDialkylamines
Alternative Parents
Substituents
  • Secondary aliphatic amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-14 °CNot Available
Boiling Point235.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-0.826 (est)The Good Scents Company Information System
Predicted Properties
PropertyValueSource
Water Solubility120 g/LALOGPS
logP-1.1ALOGPS
logP-1.7ChemAxon
logS-0.04ALOGPS
pKa (Strongest Basic)10.4ChemAxon
Physiological Charge3ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area64.07 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity40.32 m³·mol⁻¹ChemAxon
Polarizability16.71 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0011634
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB028332
KNApSAcK IDC00053577
Chemspider ID5729
KEGG Compound IDC03375
BioCyc IDNORSPERMIDINE
BiGG IDNot Available
Wikipedia LinkNorspermidine
METLIN IDNot Available
PubChem Compound5942
PDB IDNSD
ChEBI ID16841
Good Scents IDrw1264301
References
General References
  1. Wishart DS, Knox C, Guo AC, Eisner R, Young N, Gautam B, Hau DD, Psychogios N, Dong E, Bouatra S, Mandal R, Sinelnikov I, Xia J, Jia L, Cruz JA, Lim E, Sobsey CA, Shrivastava S, Huang P, Liu P, Fang L, Peng J, Fradette R, Cheng D, Tzur D, Clements M, Lewis A, De Souza A, Zuniga A, Dawe M, Xiong Y, Clive D, Greiner R, Nazyrova A, Shaykhutdinov R, Li L, Vogel HJ, Forsythe I: HMDB: a knowledgebase for the human metabolome. Nucleic Acids Res. 2009 Jan;37(Database issue):D603-10. doi: 10.1093/nar/gkn810. Epub 2008 Oct 25. [PubMed:18953024 ]
  2. Tsigoias S, Papanikolaou MG, Kabanos TA, Kalampounias AG: Structure and dynamics of aqueous norspermidine solutions: anin situultrasonic relaxation spectroscopic study. J Phys Condens Matter. 2021 Oct 4;33(49). doi: 10.1088/1361-648X/ac2863. [PubMed:34544061 ]
  3. Noell SE, Barrell GE, Suffridge C, Morre J, Gable KP, Graff JR, VerWey BJ, Hellweger FL, Giovannoni SJ: SAR11 Cells Rely on Enzyme Multifunctionality To Metabolize a Range of Polyamine Compounds. mBio. 2021 Aug 31;12(4):e0109121. doi: 10.1128/mBio.01091-21. Epub 2021 Aug 24. [PubMed:34425701 ]
  4. Streit F, Prandovszky E, Send T, Zillich L, Frank J, Sabunciyan S, Foo J, Sirignano L, Lange B, Bardtke S, Hatfield G, Witt SH, Gilles M, Rietschel M, Deuschle M, Yolken R: Microbiome profiles are associated with cognitive functioning in 45-month-old children. Brain Behav Immun. 2021 Aug 6;98:151-160. doi: 10.1016/j.bbi.2021.08.001. [PubMed:34371134 ]
  5. Bridges AA, Bassler BL: Inverse regulation of Vibrio cholerae biofilm dispersal by polyamine signals. Elife. 2021 Apr 15;10. pii: 65487. doi: 10.7554/eLife.65487. [PubMed:33856344 ]