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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:12:49 UTC

Update Date

2023-02-21 17:17:54 UTC

HMDB ID

HMDB0013076

Secondary Accession Numbers

HMDB13076

Metabolite Identification

Common Name

Spermine dialdehyde

Description

Spermine dialdehyde,an oxidized product of spermine, is a novel ex vivo purging agent for both allogeneic and autologous bone marrow transplantations It has been identified as the immunosuppressive agent "SAF" (suppressor activation factor) present in the supernatant of amutant cell line [PMID: 1428363 ].

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0013076
     RDKit          3D
Spermine dialdehyde
 34 33  0  0  0  0  0  0  0  0999 V2000
    6.0953   -0.0849    0.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1549    0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753   -0.7472    0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1798   -0.5794   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    0.7731   -0.4933 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    0.9543   -1.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076    0.2229   -1.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104    0.6722   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4647   -0.1755   -0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    0.1179    0.3001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5837   -0.7639    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7053   -0.5539    1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1734    0.8487    0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6799    1.6299    0.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1760    1.0592    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745   -1.7902    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361   -0.4392    1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8017   -0.9390   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723   -1.2453   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2694    1.1030    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580    2.0271   -1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6557    0.5358   -2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019   -0.8701   -1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    0.4114   -2.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4451    1.7546   -0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266    0.4716    0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303   -0.0279   -1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460   -1.2336   -0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749   -0.1144    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848   -1.8056    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9307   -0.5415   -0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5313   -1.2654    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3247   -0.7338    2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9798    1.1744    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
 13 14  2  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
  6 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
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
M  END


  Mrv1652303102016492D          

 14 13  0  0  0  0            999 V2000
    8.5448   -6.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3698   -6.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7823   -5.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6073   -5.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0198   -4.9830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8448   -4.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2573   -4.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0823   -4.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4948   -3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3197   -3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7322   -2.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5572   -2.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9697   -2.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7947   -2.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013076

> <DATABASE_NAME>
hmdb

> <SMILES>
O=CCCNCCCCNCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20N2O2/c13-9-3-7-11-5-1-2-6-12-8-4-10-14/h9-12H,1-8H2

> <INCHI_KEY>
WPBJCXUUUSDQJO-UHFFFAOYSA-N

> <FORMULA>
C10H20N2O2

> <MOLECULAR_WEIGHT>
200.278

> <EXACT_MASS>
200.152477894

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.528377742667345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({4-[(3-oxopropyl)amino]butyl}amino)propanal

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
-0.8671998919999999

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
16.68043413669026

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.07837445515059

> <JCHEM_PKA_STRONGEST_BASIC>
10.232686435604318

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
56.645

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({4-[(3-oxopropyl)amino]butyl}amino)propanal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013076
     RDKit          3D
Spermine dialdehyde
 34 33  0  0  0  0  0  0  0  0999 V2000
    6.0953   -0.0849    0.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1549    0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753   -0.7472    0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1798   -0.5794   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    0.7731   -0.4933 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    0.9543   -1.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076    0.2229   -1.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104    0.6722   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4647   -0.1755   -0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    0.1179    0.3001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5837   -0.7639    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7053   -0.5539    1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1734    0.8487    0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6799    1.6299    0.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1760    1.0592    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745   -1.7902    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361   -0.4392    1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8017   -0.9390   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723   -1.2453   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2694    1.1030    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580    2.0271   -1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6557    0.5358   -2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019   -0.8701   -1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    0.4114   -2.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4451    1.7546   -0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266    0.4716    0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303   -0.0279   -1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460   -1.2336   -0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749   -0.1144    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848   -1.8056    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9307   -0.5415   -0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5313   -1.2654    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3247   -0.7338    2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9798    1.1744    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
 13 14  2  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
  6 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
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  O   UNK     0      15.950 -11.969   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      17.490 -11.969   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.260 -10.636   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.800 -10.636   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      20.570  -9.302   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      22.110  -9.302   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.880  -7.969   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.420  -7.969   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.190  -6.635   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      26.730  -6.635   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      27.500  -5.301   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.040  -5.301   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.810  -3.967   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      31.350  -3.967   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0013076
HETATM    1  O1  UNL     1       6.095  -0.085   0.153  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.135   0.155   0.891  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.975  -0.747   0.967  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.180  -0.579  -0.337  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.728   0.773  -0.493  1.00  0.00           N  
HETATM    6  C4  UNL     1       2.009   0.954  -1.712  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.708   0.223  -1.679  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.210   0.672  -0.563  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.465  -0.175  -0.689  1.00  0.00           C  
HETATM   10  N2  UNL     1      -2.460   0.118   0.300  1.00  0.00           N  
HETATM   11  C8  UNL     1      -3.584  -0.764   0.049  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.705  -0.554   1.024  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.173   0.849   0.910  1.00  0.00           C  
HETATM   14  O2  UNL     1      -4.680   1.630   0.122  1.00  0.00           O  
HETATM   15  H1  UNL     1       5.176   1.059   1.485  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.275  -1.790   1.104  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.336  -0.439   1.835  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.802  -0.939  -1.169  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.272  -1.245  -0.279  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.269   1.103   0.363  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.858   2.027  -1.951  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.656   0.536  -2.532  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.802  -0.870  -1.622  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.222   0.411  -2.686  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.445   1.755  -0.623  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.227   0.472   0.432  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.830  -0.028  -1.727  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.146  -1.234  -0.616  1.00  0.00           H  
HETATM   29  H15 UNL     1      -2.075  -0.114   1.245  1.00  0.00           H  
HETATM   30  H16 UNL     1      -3.185  -1.806   0.078  1.00  0.00           H  
HETATM   31  H17 UNL     1      -3.931  -0.542  -0.980  1.00  0.00           H  
HETATM   32  H18 UNL     1      -5.531  -1.265   0.758  1.00  0.00           H  
HETATM   33  H19 UNL     1      -4.325  -0.734   2.041  1.00  0.00           H  
HETATM   34  H20 UNL     1      -5.980   1.174   1.553  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11   29
CONECT   11   12   30   31
CONECT   12   13   32   33
CONECT   13   14   14   34
END

HMDB0013076
     RDKit          3D
Spermine dialdehyde
 34 33  0  0  0  0  0  0  0  0999 V2000
    6.0953   -0.0849    0.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1549    0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753   -0.7472    0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1798   -0.5794   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    0.7731   -0.4933 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    0.9543   -1.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076    0.2229   -1.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104    0.6722   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4647   -0.1755   -0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    0.1179    0.3001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5837   -0.7639    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7053   -0.5539    1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1734    0.8487    0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6799    1.6299    0.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1760    1.0592    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745   -1.7902    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361   -0.4392    1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8017   -0.9390   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723   -1.2453   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2694    1.1030    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580    2.0271   -1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6557    0.5358   -2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019   -0.8701   -1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    0.4114   -2.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4451    1.7546   -0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266    0.4716    0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303   -0.0279   -1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460   -1.2336   -0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749   -0.1144    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848   -1.8056    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9307   -0.5415   -0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5313   -1.2654    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3247   -0.7338    2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9798    1.1744    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
 13 14  2  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
  6 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
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
BPADB	MeSH
N,N'-bis(3-propionaldehyde)-1,4-diaminobutane	MeSH
AlSA	HMDB
N,N'-bis(3-propanal)-1,4-diaminobutane	HMDB
Spermic dialdehyde	HMDB
Spermine dialdehyde	MeSH

Chemical Formula

C₁₀H₂₀N₂O₂

Average Molecular Weight

200.278

Monoisotopic Molecular Weight

200.152477894

IUPAC Name

3-({4-[(3-oxopropyl)amino]butyl}amino)propanal

Traditional Name

3-({4-[(3-oxopropyl)amino]butyl}amino)propanal

CAS Registry Number

2578-88-3

SMILES

O=CCCNCCCCNCCC=O

InChI Identifier

InChI=1S/C10H20N2O2/c13-9-3-7-11-5-1-2-6-12-8-4-10-14/h9-12H,1-8H2

InChI Key

WPBJCXUUUSDQJO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alpha-hydrogen aldehydes

Alternative Parents

Substituents

Alpha-hydrogen aldehyde
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0013076)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.81 g/L	ALOGPS
logP	0.45	ALOGPS
logP	-0.87	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	16.08	ChemAxon
pKa (Strongest Basic)	10.23	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.2 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	56.64 m³·mol⁻¹	ChemAxon
Polarizability	23.53 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	147.594	31661259
DarkChem	[M-H]-	144.824	31661259
DeepCCS	[M+H]+	147.961	30932474
DeepCCS	[M-H]-	145.279	30932474
DeepCCS	[M-2H]-	181.673	30932474
DeepCCS	[M+Na]+	157.183	30932474
AllCCS	[M+H]+	144.7	32859911
AllCCS	[M+H-H2O]+	141.4	32859911
AllCCS	[M+NH4]+	147.8	32859911
AllCCS	[M+Na]+	148.7	32859911
AllCCS	[M-H]-	150.6	32859911
AllCCS	[M+Na-2H]-	151.9	32859911
AllCCS	[M+HCOO]-	153.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.72 minutes	32390414
Predicted by Siyang on May 30, 2022	8.4809 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.77 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	355.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	331.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	230.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	93.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	54.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	261.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	240.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	826.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	554.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	39.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	570.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	176.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	222.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1069.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	598.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	324.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Spermine dialdehyde	O=CCCNCCCCNCCC=O	2759.5	Standard polar	33892256
Spermine dialdehyde	O=CCCNCCCCNCCC=O	1830.0	Standard non polar	33892256
Spermine dialdehyde	O=CCCNCCCCNCCC=O	1751.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Spermine dialdehyde,1TMS,isomer #1	C[Si](C)(C)OC=CCNCCCCNCCC=O	1996.2	Semi standard non polar	33892256
Spermine dialdehyde,1TMS,isomer #1	C[Si](C)(C)OC=CCNCCCCNCCC=O	2070.4	Standard non polar	33892256
Spermine dialdehyde,1TMS,isomer #1	C[Si](C)(C)OC=CCNCCCCNCCC=O	2563.0	Standard polar	33892256
Spermine dialdehyde,1TMS,isomer #2	C[Si](C)(C)N(CCC=O)CCCCNCCC=O	2036.5	Semi standard non polar	33892256
Spermine dialdehyde,1TMS,isomer #2	C[Si](C)(C)N(CCC=O)CCCCNCCC=O	1977.2	Standard non polar	33892256
Spermine dialdehyde,1TMS,isomer #2	C[Si](C)(C)N(CCC=O)CCCCNCCC=O	2558.7	Standard polar	33892256
Spermine dialdehyde,2TMS,isomer #1	C[Si](C)(C)OC=CCNCCCCNCC=CO[Si](C)(C)C	2145.9	Semi standard non polar	33892256
Spermine dialdehyde,2TMS,isomer #1	C[Si](C)(C)OC=CCNCCCCNCC=CO[Si](C)(C)C	2267.7	Standard non polar	33892256
Spermine dialdehyde,2TMS,isomer #1	C[Si](C)(C)OC=CCNCCCCNCC=CO[Si](C)(C)C	2431.2	Standard polar	33892256
Spermine dialdehyde,2TMS,isomer #2	C[Si](C)(C)OC=CCN(CCCCNCCC=O)[Si](C)(C)C	2119.7	Semi standard non polar	33892256
Spermine dialdehyde,2TMS,isomer #2	C[Si](C)(C)OC=CCN(CCCCNCCC=O)[Si](C)(C)C	2139.9	Standard non polar	33892256
Spermine dialdehyde,2TMS,isomer #2	C[Si](C)(C)OC=CCN(CCCCNCCC=O)[Si](C)(C)C	2361.3	Standard polar	33892256
Spermine dialdehyde,2TMS,isomer #3	C[Si](C)(C)OC=CCNCCCCN(CCC=O)[Si](C)(C)C	2115.9	Semi standard non polar	33892256
Spermine dialdehyde,2TMS,isomer #3	C[Si](C)(C)OC=CCNCCCCN(CCC=O)[Si](C)(C)C	2138.3	Standard non polar	33892256
Spermine dialdehyde,2TMS,isomer #3	C[Si](C)(C)OC=CCNCCCCN(CCC=O)[Si](C)(C)C	2377.3	Standard polar	33892256
Spermine dialdehyde,2TMS,isomer #4	C[Si](C)(C)N(CCC=O)CCCCN(CCC=O)[Si](C)(C)C	2091.7	Semi standard non polar	33892256
Spermine dialdehyde,2TMS,isomer #4	C[Si](C)(C)N(CCC=O)CCCCN(CCC=O)[Si](C)(C)C	2107.6	Standard non polar	33892256
Spermine dialdehyde,2TMS,isomer #4	C[Si](C)(C)N(CCC=O)CCCCN(CCC=O)[Si](C)(C)C	2305.0	Standard polar	33892256
Spermine dialdehyde,3TMS,isomer #1	C[Si](C)(C)OC=CCNCCCCN(CC=CO[Si](C)(C)C)[Si](C)(C)C	2233.2	Semi standard non polar	33892256
Spermine dialdehyde,3TMS,isomer #1	C[Si](C)(C)OC=CCNCCCCN(CC=CO[Si](C)(C)C)[Si](C)(C)C	2317.2	Standard non polar	33892256
Spermine dialdehyde,3TMS,isomer #1	C[Si](C)(C)OC=CCNCCCCN(CC=CO[Si](C)(C)C)[Si](C)(C)C	2347.6	Standard polar	33892256
Spermine dialdehyde,3TMS,isomer #2	C[Si](C)(C)OC=CCN(CCCCN(CCC=O)[Si](C)(C)C)[Si](C)(C)C	2196.9	Semi standard non polar	33892256
Spermine dialdehyde,3TMS,isomer #2	C[Si](C)(C)OC=CCN(CCCCN(CCC=O)[Si](C)(C)C)[Si](C)(C)C	2255.7	Standard non polar	33892256
Spermine dialdehyde,3TMS,isomer #2	C[Si](C)(C)OC=CCN(CCCCN(CCC=O)[Si](C)(C)C)[Si](C)(C)C	2288.4	Standard polar	33892256
Spermine dialdehyde,4TMS,isomer #1	C[Si](C)(C)OC=CCN(CCCCN(CC=CO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2298.1	Semi standard non polar	33892256
Spermine dialdehyde,4TMS,isomer #1	C[Si](C)(C)OC=CCN(CCCCN(CC=CO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2399.3	Standard non polar	33892256
Spermine dialdehyde,4TMS,isomer #1	C[Si](C)(C)OC=CCN(CCCCN(CC=CO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2326.5	Standard polar	33892256
Spermine dialdehyde,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CCNCCCCNCCC=O	2217.1	Semi standard non polar	33892256
Spermine dialdehyde,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CCNCCCCNCCC=O	2311.6	Standard non polar	33892256
Spermine dialdehyde,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CCNCCCCNCCC=O	2621.8	Standard polar	33892256
Spermine dialdehyde,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCC=O)CCCCNCCC=O	2246.8	Semi standard non polar	33892256
Spermine dialdehyde,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCC=O)CCCCNCCC=O	2214.6	Standard non polar	33892256
Spermine dialdehyde,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCC=O)CCCCNCCC=O	2563.6	Standard polar	33892256
Spermine dialdehyde,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CCNCCCCNCC=CO[Si](C)(C)C(C)(C)C	2593.5	Semi standard non polar	33892256
Spermine dialdehyde,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CCNCCCCNCC=CO[Si](C)(C)C(C)(C)C	2689.9	Standard non polar	33892256
Spermine dialdehyde,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CCNCCCCNCC=CO[Si](C)(C)C(C)(C)C	2547.0	Standard polar	33892256
Spermine dialdehyde,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=CCN(CCCCNCCC=O)[Si](C)(C)C(C)(C)C	2571.2	Semi standard non polar	33892256
Spermine dialdehyde,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=CCN(CCCCNCCC=O)[Si](C)(C)C(C)(C)C	2553.1	Standard non polar	33892256
Spermine dialdehyde,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=CCN(CCCCNCCC=O)[Si](C)(C)C(C)(C)C	2481.4	Standard polar	33892256
Spermine dialdehyde,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC=CCNCCCCN(CCC=O)[Si](C)(C)C(C)(C)C	2564.0	Semi standard non polar	33892256
Spermine dialdehyde,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC=CCNCCCCN(CCC=O)[Si](C)(C)C(C)(C)C	2545.1	Standard non polar	33892256
Spermine dialdehyde,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC=CCNCCCCN(CCC=O)[Si](C)(C)C(C)(C)C	2483.8	Standard polar	33892256
Spermine dialdehyde,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCC=O)CCCCN(CCC=O)[Si](C)(C)C(C)(C)C	2560.1	Semi standard non polar	33892256
Spermine dialdehyde,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCC=O)CCCCN(CCC=O)[Si](C)(C)C(C)(C)C	2480.3	Standard non polar	33892256
Spermine dialdehyde,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCC=O)CCCCN(CCC=O)[Si](C)(C)C(C)(C)C	2434.3	Standard polar	33892256
Spermine dialdehyde,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CCNCCCCN(CC=CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2893.7	Semi standard non polar	33892256
Spermine dialdehyde,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CCNCCCCN(CC=CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2884.0	Standard non polar	33892256
Spermine dialdehyde,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CCNCCCCN(CC=CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2561.6	Standard polar	33892256
Spermine dialdehyde,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=CCN(CCCCN(CCC=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2878.9	Semi standard non polar	33892256
Spermine dialdehyde,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=CCN(CCCCN(CCC=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2773.8	Standard non polar	33892256
Spermine dialdehyde,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=CCN(CCCCN(CCC=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2491.3	Standard polar	33892256
Spermine dialdehyde,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CCN(CCCCN(CC=CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3168.2	Semi standard non polar	33892256
Spermine dialdehyde,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CCN(CCCCN(CC=CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3014.3	Standard non polar	33892256
Spermine dialdehyde,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CCN(CCCCN(CC=CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2594.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Spermine dialdehyde GC-MS (Non-derivatized) - 70eV, Positive	splash10-052r-9700000000-ec038d3ce96238d8afd5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spermine dialdehyde GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spermine dialdehyde GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spermine dialdehyde 10V, Positive-QTOF	splash10-0udi-1490000000-8fd56e3507129477e85e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spermine dialdehyde 20V, Positive-QTOF	splash10-0a4i-9510000000-439d05be787ca2401b41	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spermine dialdehyde 40V, Positive-QTOF	splash10-0a4i-9100000000-02c3c2824050f06e05b1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spermine dialdehyde 10V, Negative-QTOF	splash10-0002-0900000000-2f5b263dd6b003de0458	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spermine dialdehyde 20V, Negative-QTOF	splash10-0005-1900000000-d3bef112670725f4b068	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spermine dialdehyde 40V, Negative-QTOF	splash10-000f-9100000000-140228744704a1f7b10b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spermine dialdehyde 10V, Positive-QTOF	splash10-004j-9720000000-e0605a7015b628640710	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spermine dialdehyde 20V, Positive-QTOF	splash10-0560-9400000000-834c0f5961f6488b29fb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spermine dialdehyde 40V, Positive-QTOF	splash10-0a4i-9100000000-60dc8034e0f14240311c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spermine dialdehyde 10V, Negative-QTOF	splash10-0002-0900000000-63cf0d5b5fdad4592296	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spermine dialdehyde 20V, Negative-QTOF	splash10-0002-0900000000-c77a9bcbfd88e0c862fa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spermine dialdehyde 40V, Negative-QTOF	splash10-0006-9100000000-a6482f849e29d3cb96a5	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029285

KNApSAcK ID

Not Available

Chemspider ID

188393

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

217390

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Lau C, Wang E, Ishaque A, Jones K, Wong B, Kimsto L, Conant J: Spermine dialdehyde, a novel ex vivo purging agent for both allogenic and autologous bone marrow transplantations. Int J Immunopharmacol. 1992 Aug;14(6):1081-91. [PubMed:1428363 ]

Showing metabocard for Spermine dialdehyde (HMDB0013076)

MOL for HMDB0013076 (Spermine dialdehyde)

3D MOL for HMDB0013076 (Spermine dialdehyde)

3D SDF for HMDB0013076 (Spermine dialdehyde)

3D-SDF for HMDB0013076 (Spermine dialdehyde)

PDB for HMDB0013076 (Spermine dialdehyde)

3D PDB for HMDB0013076 (Spermine dialdehyde)

SMILES for HMDB0013076 (Spermine dialdehyde)

INCHI for HMDB0013076 (Spermine dialdehyde)

Structure for HMDB0013076 (Spermine dialdehyde)

3D Structure for HMDB0013076 (Spermine dialdehyde)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra