Showing metabocard for norspermine (MMDBc0054611)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:21:08 UTC
Update Date2022-08-12 20:09:02 UTC
Metabolite IDMMDBc0054611
Metabolite Identification
Common Namenorspermine
Description3,3,3-tetramine, also known as norspermine, 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. Based on a literature review a significant number of articles have been published on 3,3,3-tetramine.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fecf048edd0>


  Mrv0541 05041411212D          

 13 12  0  0  0  0            999 V2000
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -1.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -1.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fecf048edd0>

HMDB0304440
     RDKit          3D
norspermine
 37 36  0  0  0  0  0  0  0  0999 V2000
    2.4722    1.7945   -0.3125 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301    1.2408    0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6147   -0.0506    0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -1.1081    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192   -1.4434    0.7624 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8605   -2.4819    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275   -2.1506   -1.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644   -1.0128   -1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8094   -1.3242   -0.0897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255   -0.3279   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375    0.9842    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585    2.0147    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9786    2.2374   -0.8499 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324    1.2473   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    2.8102   -0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9159    1.0843    1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533    1.9976    1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -0.4078    1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5613    0.1887    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897   -2.0142    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6690   -0.7668   -0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492   -0.6583    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259   -3.3735    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558   -2.7870    0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780   -3.0409   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556   -1.8586   -1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076   -0.8165   -2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494   -0.1492   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748   -1.3738    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488   -0.1189   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259   -0.6328    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5487    1.3545   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587    0.9228    1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674    2.9951    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2257    1.6410    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1716    2.2551   -1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4854    3.1295   -0.9324 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007fecf048edd0>


  Mrv0541 05041411212D          

 13 12  0  0  0  0            999 V2000
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -1.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -1.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054611

> <DATABASE_NAME>
MIME

> <SMILES>
NCCCNCCCNCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2

> <INCHI_KEY>
ZAXCZCOUDLENMH-UHFFFAOYSA-N

> <FORMULA>
C9H24N4

> <MOLECULAR_WEIGHT>
188.3137

> <EXACT_MASS>
188.200096788

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.57097770747909

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-aminopropyl)({3-[(3-aminopropyl)amino]propyl})amine

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-1.9713702870000003

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA_STRONGEST_BASIC>
11.051839776451635

> <JCHEM_POLAR_SURFACE_AREA>
76.1

> <JCHEM_REFRACTIVITY>
57.913599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
norspermine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007fecf048edd0>

HMDB0304440
     RDKit          3D
norspermine
 37 36  0  0  0  0  0  0  0  0999 V2000
    2.4722    1.7945   -0.3125 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301    1.2408    0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6147   -0.0506    0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -1.1081    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192   -1.4434    0.7624 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8605   -2.4819    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275   -2.1506   -1.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644   -1.0128   -1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8094   -1.3242   -0.0897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255   -0.3279   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375    0.9842    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585    2.0147    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9786    2.2374   -0.8499 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324    1.2473   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    2.8102   -0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9159    1.0843    1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533    1.9976    1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -0.4078    1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5613    0.1887    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897   -2.0142    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6690   -0.7668   -0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492   -0.6583    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259   -3.3735    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558   -2.7870    0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780   -3.0409   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556   -1.8586   -1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076   -0.8165   -2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494   -0.1492   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748   -1.3738    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488   -0.1189   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259   -0.6328    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5487    1.3545   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587    0.9228    1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674    2.9951    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2257    1.6410    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1716    2.2551   -1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4854    3.1295   -0.9324 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
M  END
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PDB for #<Metabolite:0x00007fecf048edd0>

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    4    6                                                       
CONECT    2    5    7                                                       
CONECT    3    8    9                                                       
CONECT    4    1   10                                                       
CONECT    5    2   11                                                       
CONECT    6    1   12                                                       
CONECT    7    2   13                                                       
CONECT    8    3   12                                                       
CONECT    9    3   13                                                       
CONECT   10    4                                                            
CONECT   11    5                                                            
CONECT   12    6    8                                                       
CONECT   13    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for #<Metabolite:0x00007fecf048edd0>

COMPND    HMDB0304440
HETATM    1  N1  UNL     1       2.472   1.794  -0.313  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.830   1.241   0.962  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.615  -0.051   0.815  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.829  -1.108   0.083  1.00  0.00           C  
HETATM    5  N2  UNL     1       1.619  -1.443   0.762  1.00  0.00           N  
HETATM    6  C4  UNL     1       0.860  -2.482   0.129  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.227  -2.151  -1.167  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.764  -1.013  -1.021  1.00  0.00           C  
HETATM    9  N3  UNL     1      -1.809  -1.324  -0.090  1.00  0.00           N  
HETATM   10  C7  UNL     1      -2.826  -0.328  -0.077  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.337   0.984   0.470  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.459   2.015   0.478  1.00  0.00           C  
HETATM   13  N4  UNL     1      -3.979   2.237  -0.850  1.00  0.00           N  
HETATM   14  H1  UNL     1       2.932   1.247  -1.051  1.00  0.00           H  
HETATM   15  H2  UNL     1       2.723   2.810  -0.343  1.00  0.00           H  
HETATM   16  H3  UNL     1       1.916   1.084   1.569  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.453   1.998   1.523  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.832  -0.408   1.852  1.00  0.00           H  
HETATM   19  H6  UNL     1       4.561   0.189   0.308  1.00  0.00           H  
HETATM   20  H7  UNL     1       3.490  -2.014   0.034  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.669  -0.767  -0.974  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.049  -0.658   1.099  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.526  -3.374   0.050  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.056  -2.787   0.841  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.378  -3.041  -1.476  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.956  -1.859  -1.957  1.00  0.00           H  
HETATM   27  H14 UNL     1      -1.208  -0.816  -2.004  1.00  0.00           H  
HETATM   28  H15 UNL     1      -0.149  -0.149  -0.657  1.00  0.00           H  
HETATM   29  H16 UNL     1      -1.375  -1.374   0.861  1.00  0.00           H  
HETATM   30  H17 UNL     1      -3.149  -0.119  -1.138  1.00  0.00           H  
HETATM   31  H18 UNL     1      -3.726  -0.633   0.509  1.00  0.00           H  
HETATM   32  H19 UNL     1      -1.549   1.355  -0.221  1.00  0.00           H  
HETATM   33  H20 UNL     1      -1.959   0.923   1.503  1.00  0.00           H  
HETATM   34  H21 UNL     1      -3.067   2.995   0.837  1.00  0.00           H  
HETATM   35  H22 UNL     1      -4.226   1.641   1.193  1.00  0.00           H  
HETATM   36  H23 UNL     1      -3.172   2.255  -1.505  1.00  0.00           H  
HETATM   37  H24 UNL     1      -4.485   3.130  -0.932  1.00  0.00           H  
CONECT    1    2   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9   27   28
CONECT    9   10   29
CONECT   10   11   30   31
CONECT   11   12   32   33
CONECT   12   13   34   35
CONECT   13   36   37
END
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SMILES for #<Metabolite:0x00007fecf048edd0>

NCCCNCCCNCCCN
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INCHI for #<Metabolite:0x00007fecf048edd0>

InChI=1S/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2
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Synonyms
ValueSource
1,5,9,13-TetraazatridecaneChEBI
3,3,3-TetChEBI
N,N'-bis(3-aminopropyl)-1,3-propanediamineChEBI
NorspermineChEBI
1,11-diamino-4,8-DiazaundecaneMeSH
Molecular FormulaC9H24N4
Average Mass188.3137
Monoisotopic Mass188.200096788
IUPAC Name(3-aminopropyl)({3-[(3-aminopropyl)amino]propyl})amine
Traditional Namenorspermine
CAS Registry NumberNot Available
SMILES
NCCCNCCCNCCCN
InChI Identifier
InChI=1S/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2
InChI KeyZAXCZCOUDLENMH-UHFFFAOYSA-N