Showing metabocard for Sym-homospermidine (MMDBc0007472)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 00:38:04 UTC
Update Date2025-01-16 01:22:17 UTC
Metabolite IDMMDBc0007472
Metabolite Identification
Common NameSym-homospermidine
Description4,4'-Diaminodibutylamine is found in cereals and cereal products. 4,4'-Diaminodibutylamine is a constituent of the famine food Santalum album (sandalwood). 4,4'-Diaminodibutylamine is a flavouring
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f920d9217f0>


  Mrv0541 05061305582D          

 11 10  0  0  0  0            999 V2000
    7.4763   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f920d9217f0>

HMDB0031506
     RDKit          3D
4,4'-Diaminodibutylamine
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.2912    0.7182   -0.7820 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479   -0.6287   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483   -0.6564    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9559    0.2719    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453   -0.1112   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974    0.7369   -0.2551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800    0.6949    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490   -0.5699    1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349   -0.9103   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7515    0.1796   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6256    0.4481    0.6571 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    1.2848   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6620    1.1659    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -0.9960   -1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7187   -1.3246   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270   -1.6978    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8476   -0.4280    1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312    1.3172    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227    0.2006    1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197   -1.1832   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447    0.0122   -1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072    1.7103   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645    0.9012    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083    1.5468    0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360   -1.3789    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499   -0.3988    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830   -1.8605    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570   -1.1547   -1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3472   -0.0936   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928    1.1008   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9100   -0.3074    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7357    1.4106    0.9869 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
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f920d9217f0>


  Mrv0541 05061305582D          

 11 10  0  0  0  0            999 V2000
    7.4763   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0007472

> <DATABASE_NAME>
MIME

> <SMILES>
NCCCCNCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2

> <INCHI_KEY>
UODZHRGDSPLRMD-UHFFFAOYSA-N

> <FORMULA>
C8H21N3

> <MOLECULAR_WEIGHT>
159.2724

> <EXACT_MASS>
159.173547687

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.6475935319854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(4-aminobutyl)amine

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-0.6322012690000002

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
10.942919100488291

> <JCHEM_POLAR_SURFACE_AREA>
64.07

> <JCHEM_REFRACTIVITY>
49.61299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
homospermidine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f920d9217f0>

HMDB0031506
     RDKit          3D
4,4'-Diaminodibutylamine
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.2912    0.7182   -0.7820 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479   -0.6287   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483   -0.6564    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9559    0.2719    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453   -0.1112   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974    0.7369   -0.2551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800    0.6949    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490   -0.5699    1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349   -0.9103   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7515    0.1796   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6256    0.4481    0.6571 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    1.2848   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6620    1.1659    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -0.9960   -1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7187   -1.3246   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270   -1.6978    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8476   -0.4280    1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312    1.3172    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227    0.2006    1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197   -1.1832   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447    0.0122   -1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072    1.7103   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645    0.9012    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083    1.5468    0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360   -1.3789    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499   -0.3988    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830   -1.8605    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570   -1.1547   -1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3472   -0.0936   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928    1.1008   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9100   -0.3074    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7357    1.4106    0.9869 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
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
M  END
Download

PDB for #<Metabolite:0x00007f920d9217f0>

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      13.956  -3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.622  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.289  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.288  -3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      16.623  -3.437   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       3.286  -3.437   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       9.955  -2.667   0.000  0.00  0.00           N+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    1    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   11                                                       
CONECT    8    4   11                                                       
CONECT    9    5                                                            
CONECT   10    6                                                            
CONECT   11    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
Download

3D PDB for #<Metabolite:0x00007f920d9217f0>

COMPND    HMDB0031506
HETATM    1  N1  UNL     1       4.291   0.718  -0.782  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.848  -0.629  -0.516  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.148  -0.656   0.834  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.956   0.272   0.821  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.945  -0.111  -0.211  1.00  0.00           C  
HETATM    6  N2  UNL     1      -0.197   0.737  -0.255  1.00  0.00           N  
HETATM    7  C5  UNL     1      -1.080   0.695   0.855  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.849  -0.570   1.034  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.735  -0.910  -0.141  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.751   0.180  -0.390  1.00  0.00           C  
HETATM   11  N3  UNL     1      -4.626   0.448   0.657  1.00  0.00           N  
HETATM   12  H1  UNL     1       3.462   1.285  -1.063  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.662   1.166   0.106  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.192  -0.996  -1.330  1.00  0.00           H  
HETATM   15  H4  UNL     1       4.719  -1.325  -0.511  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.727  -1.698   0.968  1.00  0.00           H  
HETATM   17  H6  UNL     1       3.848  -0.428   1.647  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.331   1.317   0.662  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.523   0.201   1.864  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.720  -1.183  -0.113  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.445   0.012  -1.217  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.107   1.710  -0.469  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.564   0.901   1.829  1.00  0.00           H  
HETATM   24  H13 UNL     1      -1.808   1.547   0.728  1.00  0.00           H  
HETATM   25  H14 UNL     1      -1.136  -1.379   1.254  1.00  0.00           H  
HETATM   26  H15 UNL     1      -2.550  -0.399   1.902  1.00  0.00           H  
HETATM   27  H16 UNL     1      -3.283  -1.860   0.124  1.00  0.00           H  
HETATM   28  H17 UNL     1      -2.157  -1.155  -1.049  1.00  0.00           H  
HETATM   29  H18 UNL     1      -4.347  -0.094  -1.306  1.00  0.00           H  
HETATM   30  H19 UNL     1      -3.193   1.101  -0.700  1.00  0.00           H  
HETATM   31  H20 UNL     1      -4.910  -0.307   1.285  1.00  0.00           H  
HETATM   32  H21 UNL     1      -4.736   1.411   0.987  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7   22
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11   29   30
CONECT   11   31   32
END
Download

SMILES for #<Metabolite:0x00007f920d9217f0>

NCCCCNCCCCN
Download

INCHI for #<Metabolite:0x00007f920d9217f0>

InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2
Download
Synonyms
ValueSource
1,6,11-TriazaundecaneChEBI
Bis(4-aminobutyl)amineChEBI
HomospermidineChEBI
N-(4-Aminobutyl)-1,4-butanediamineChEBI
1,9-diamino-5-AzanonaneHMDB
N-(4-Aminobutyl)-1,4-butanediamine, 9ciHMDB
N-(4-Aminobutyl)butane-1,4-diamineHMDB
Sym-homospermidineHMDB
Molecular FormulaC8H21N3
Average Mass159.2724
Monoisotopic Mass159.173547687
IUPAC Namebis(4-aminobutyl)amine
Traditional Namehomospermidine
CAS Registry NumberNot Available
SMILES
NCCCCNCCCCN
InChI Identifier
InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2
InChI KeyUODZHRGDSPLRMD-UHFFFAOYSA-N