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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-13 11:49:24 UTC

Update Date

2022-09-22 18:34:27 UTC

HMDB ID

HMDB0041947

Secondary Accession Numbers

HMDB41947

Metabolite Identification

Common Name

N1,N8-Diacetylspermidine

Description

N1,N8-Diacetylspermidine belongs to the class of organic compounds known as acetamides. These are organic compounds with the general formula RNHC(=O)CH3, where R= organyl group. N1,N8-Diacetylspermidine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make N1,N8-diacetylspermidine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N1,N8-Diacetylspermidine.

Structure

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

HMDB0041947
     RDKit          3D
N1,N8-Diacetylspermidine
 39 38  0  0  0  0  0  0  0  0999 V2000
   -3.7873   -2.0914   -0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7255   -0.8825   -0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6185   -0.8677   -1.7937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4584    0.0034    0.1108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2008    0.8641    1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8205    0.5021    1.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691    0.8932    0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872    0.4872    1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026    1.0130    0.5409 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507    0.5854    0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0434   -0.8280    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4228   -1.3814    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1610   -0.6452   -0.8442 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6815    0.5966   -0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3141    1.0183   -2.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601    1.5472   -0.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8977   -1.9354   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3608   -2.9360   -0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5973   -2.2867   -2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5074    0.7789   -0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725    1.9288    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441    0.9873    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267    1.0125    2.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7661   -0.6134    1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643    0.3603   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602    1.9942    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047   -0.6307    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966    0.7188    2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170    2.0309    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    1.2961    0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235    0.5658    1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   -1.5017    0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5934   -0.9202   -0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844   -1.2881    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753   -2.4694   -0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2549   -1.2332   -1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3431    1.1531   -1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198    0.2539   -2.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7121    1.9200   -2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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  1  0
 14 15  1  0
 14 16  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  5 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
 15 37  1  0
 15 38  1  0
 15 39  1  0
M  END


  Mrv1652304062013072D          

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041947

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NCCCCNCCCNC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H23N3O2/c1-10(15)13-8-4-3-6-12-7-5-9-14-11(2)16/h12H,3-9H2,1-2H3,(H,13,15)(H,14,16)

> <INCHI_KEY>
BKCVMAZDKFQPHB-UHFFFAOYSA-N

> <FORMULA>
C11H23N3O2

> <MOLECULAR_WEIGHT>
229.324

> <EXACT_MASS>
229.179026993

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.06320838640793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-[(4-acetamidobutyl)amino]propyl}acetamide

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-1.511870733999999

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.49421686936282

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.053198781777432

> <JCHEM_PKA_STRONGEST_BASIC>
10.181314588456669

> <JCHEM_POLAR_SURFACE_AREA>
70.23

> <JCHEM_REFRACTIVITY>
63.856

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[(4-acetamidobutyl)amino]propyl}acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041947
     RDKit          3D
N1,N8-Diacetylspermidine
 39 38  0  0  0  0  0  0  0  0999 V2000
   -3.7873   -2.0914   -0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7255   -0.8825   -0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6185   -0.8677   -1.7937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4584    0.0034    0.1108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2008    0.8641    1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8205    0.5021    1.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691    0.8932    0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872    0.4872    1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026    1.0130    0.5409 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507    0.5854    0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0434   -0.8280    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4228   -1.3814    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1610   -0.6452   -0.8442 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6815    0.5966   -0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3141    1.0183   -2.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601    1.5472   -0.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8977   -1.9354   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3608   -2.9360   -0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5973   -2.2867   -2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5074    0.7789   -0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725    1.9288    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441    0.9873    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267    1.0125    2.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7661   -0.6134    1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643    0.3603   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602    1.9942    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047   -0.6307    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966    0.7188    2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170    2.0309    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    1.2961    0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235    0.5658    1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   -1.5017    0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5934   -0.9202   -0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844   -1.2881    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753   -2.4694   -0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2549   -1.2332   -1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3431    1.1531   -1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198    0.2539   -2.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7121    1.9200   -2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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  1  0
 14 15  1  0
 14 16  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  5 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
 15 37  1  0
 15 38  1  0
 15 39  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       2.310   1.334   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       3.850   1.334   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       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       8.470   4.001   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      13.090   6.668   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.090   9.336   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    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   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0041947
HETATM    1  C1  UNL     1      -3.787  -2.091  -0.995  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.725  -0.883  -0.922  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.619  -0.868  -1.794  1.00  0.00           O  
HETATM    4  N1  UNL     1      -4.458   0.003   0.111  1.00  0.00           N  
HETATM    5  C3  UNL     1      -4.201   0.864   1.113  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.821   0.502   1.800  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.769   0.893   0.826  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.387   0.487   1.378  1.00  0.00           C  
HETATM    9  N2  UNL     1       0.603   1.013   0.541  1.00  0.00           N  
HETATM   10  C7  UNL     1       1.951   0.585   0.746  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.043  -0.828   0.285  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.423  -1.381   0.185  1.00  0.00           C  
HETATM   13  N3  UNL     1       4.161  -0.645  -0.844  1.00  0.00           N  
HETATM   14  C10 UNL     1       4.682   0.597  -0.756  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.314   1.018  -2.207  1.00  0.00           C  
HETATM   16  O2  UNL     1       4.860   1.547  -0.017  1.00  0.00           O  
HETATM   17  H1  UNL     1      -2.898  -1.935  -0.333  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.361  -2.936  -0.530  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.597  -2.287  -2.032  1.00  0.00           H  
HETATM   20  H4  UNL     1      -5.507   0.779  -0.303  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.973   1.929   0.804  1.00  0.00           H  
HETATM   22  H6  UNL     1      -4.944   0.987   1.923  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.827   1.012   2.748  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.766  -0.613   1.900  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.864   0.360  -0.138  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.760   1.994   0.623  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.405  -0.631   1.296  1.00  0.00           H  
HETATM   28  H12 UNL     1      -0.297   0.719   2.466  1.00  0.00           H  
HETATM   29  H13 UNL     1       0.517   2.031   0.315  1.00  0.00           H  
HETATM   30  H14 UNL     1       2.660   1.296   0.373  1.00  0.00           H  
HETATM   31  H15 UNL     1       2.124   0.566   1.906  1.00  0.00           H  
HETATM   32  H16 UNL     1       1.446  -1.502   0.991  1.00  0.00           H  
HETATM   33  H17 UNL     1       1.593  -0.920  -0.759  1.00  0.00           H  
HETATM   34  H18 UNL     1       3.884  -1.288   1.186  1.00  0.00           H  
HETATM   35  H19 UNL     1       3.375  -2.469  -0.115  1.00  0.00           H  
HETATM   36  H20 UNL     1       4.255  -1.233  -1.763  1.00  0.00           H  
HETATM   37  H21 UNL     1       6.343   1.153  -1.942  1.00  0.00           H  
HETATM   38  H22 UNL     1       5.020   0.254  -2.894  1.00  0.00           H  
HETATM   39  H23 UNL     1       4.712   1.920  -2.449  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3    4
CONECT    4    5   20
CONECT    5    6   21   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   14   36
CONECT   14   15   16   16
CONECT   15   37   38   39
END

HMDB0041947
     RDKit          3D
N1,N8-Diacetylspermidine
 39 38  0  0  0  0  0  0  0  0999 V2000
   -3.7873   -2.0914   -0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7255   -0.8825   -0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6185   -0.8677   -1.7937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4584    0.0034    0.1108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2008    0.8641    1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8205    0.5021    1.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691    0.8932    0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872    0.4872    1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026    1.0130    0.5409 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507    0.5854    0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0434   -0.8280    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4228   -1.3814    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1610   -0.6452   -0.8442 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6815    0.5966   -0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3141    1.0183   -2.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601    1.5472   -0.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8977   -1.9354   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3608   -2.9360   -0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5973   -2.2867   -2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5074    0.7789   -0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725    1.9288    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441    0.9873    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267    1.0125    2.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7661   -0.6134    1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643    0.3603   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602    1.9942    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047   -0.6307    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966    0.7188    2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170    2.0309    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    1.2961    0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235    0.5658    1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   -1.5017    0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5934   -0.9202   -0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844   -1.2881    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753   -2.4694   -0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2549   -1.2332   -1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3431    1.1531   -1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198    0.2539   -2.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7121    1.9200   -2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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  1  0
 14 15  1  0
 14 16  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  5 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
 15 37  1  0
 15 38  1  0
 15 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-[3-({4-[(1-hydroxyethylidene)amino]butyl}amino)propyl]ethanimidate	HMDB

Chemical Formula

C₁₁H₂₃N₃O₂

Average Molecular Weight

229.324

Monoisotopic Molecular Weight

229.179026993

IUPAC Name

N-{3-[(4-acetamidobutyl)amino]propyl}acetamide

Traditional Name

N-{3-[(4-acetamidobutyl)amino]propyl}acetamide

CAS Registry Number

Not Available

SMILES

CC(=O)NCCCCNCCCNC(C)=O

InChI Identifier

InChI=1S/C11H23N3O2/c1-10(15)13-8-4-3-6-12-7-5-9-14-11(2)16/h12H,3-9H2,1-2H3,(H,13,15)(H,14,16)

InChI Key

BKCVMAZDKFQPHB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetamides. These are organic compounds with the general formula RNHC(=O)CH3, where R= organyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Acetamides

Alternative Parents

Substituents

Acetamide
Secondary carboxylic acid amide
Amino acid or derivatives
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Pheasant (FooDB: FOOD00430)
Turkey (FooDB: FOOD00494)
Squab (FooDB: FOOD00481)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Rock ptarmigan (FooDB: FOOD00597)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Guinea hen (FooDB: FOOD00373)
Greylag goose (FooDB: FOOD00368)
Velvet duck (FooDB: FOOD00427)
Ostrich (FooDB: FOOD00422)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Elk (FooDB: FOOD00359)
Mule deer (FooDB: FOOD00348)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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	0.04 g/L	ALOGPS
logP	-0.49	ALOGPS
logP	-1.5	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	16.05	ChemAxon
pKa (Strongest Basic)	10.18	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	70.23 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	63.86 m³·mol⁻¹	ChemAxon
Polarizability	27.06 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]+	154.417	31661259
DarkChem	[M-H]-	150.881	31661259
DeepCCS	[M+H]+	154.075	30932474
DeepCCS	[M-H]-	151.193	30932474
DeepCCS	[M-2H]-	187.599	30932474
DeepCCS	[M+Na]+	163.261	30932474
AllCCS	[M+H]+	154.8	32859911
AllCCS	[M+H-H2O]+	151.6	32859911
AllCCS	[M+NH4]+	157.8	32859911
AllCCS	[M+Na]+	158.7	32859911
AllCCS	[M-H]-	158.2	32859911
AllCCS	[M+Na-2H]-	159.3	32859911
AllCCS	[M+HCOO]-	160.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N1,N8-Diacetylspermidine	CC(=O)NCCCCNCCCNC(C)=O	3059.7	Standard polar	33892256
N1,N8-Diacetylspermidine	CC(=O)NCCCCNCCCNC(C)=O	2257.2	Standard non polar	33892256
N1,N8-Diacetylspermidine	CC(=O)NCCCCNCCCNC(C)=O	2270.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N1,N8-Diacetylspermidine,1TMS,isomer #1	CC(=O)NCCCNCCCCN(C(C)=O)[Si](C)(C)C	2226.7	Semi standard non polar	33892256
N1,N8-Diacetylspermidine,1TMS,isomer #1	CC(=O)NCCCNCCCCN(C(C)=O)[Si](C)(C)C	2256.2	Standard non polar	33892256
N1,N8-Diacetylspermidine,1TMS,isomer #2	CC(=O)NCCCCN(CCCNC(C)=O)[Si](C)(C)C	2338.5	Semi standard non polar	33892256
N1,N8-Diacetylspermidine,1TMS,isomer #2	CC(=O)NCCCCN(CCCNC(C)=O)[Si](C)(C)C	2193.5	Standard non polar	33892256
N1,N8-Diacetylspermidine,1TMS,isomer #3	CC(=O)NCCCCNCCCN(C(C)=O)[Si](C)(C)C	2212.8	Semi standard non polar	33892256
N1,N8-Diacetylspermidine,1TMS,isomer #3	CC(=O)NCCCCNCCCN(C(C)=O)[Si](C)(C)C	2257.1	Standard non polar	33892256
N1,N8-Diacetylspermidine,2TMS,isomer #1	CC(=O)N(CCCCNCCCN(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	2134.3	Semi standard non polar	33892256
N1,N8-Diacetylspermidine,2TMS,isomer #1	CC(=O)N(CCCCNCCCN(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	2344.9	Standard non polar	33892256
N1,N8-Diacetylspermidine,2TMS,isomer #2	CC(=O)NCCCN(CCCCN(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	2319.1	Semi standard non polar	33892256
N1,N8-Diacetylspermidine,2TMS,isomer #2	CC(=O)NCCCN(CCCCN(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	2338.8	Standard non polar	33892256
N1,N8-Diacetylspermidine,2TMS,isomer #3	CC(=O)NCCCCN(CCCN(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	2322.3	Semi standard non polar	33892256
N1,N8-Diacetylspermidine,2TMS,isomer #3	CC(=O)NCCCCN(CCCN(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	2339.0	Standard non polar	33892256
N1,N8-Diacetylspermidine,3TMS,isomer #1	CC(=O)N(CCCCN(CCCN(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2269.8	Semi standard non polar	33892256
N1,N8-Diacetylspermidine,3TMS,isomer #1	CC(=O)N(CCCCN(CCCN(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2439.9	Standard non polar	33892256
N1,N8-Diacetylspermidine,1TBDMS,isomer #1	CC(=O)NCCCNCCCCN(C(C)=O)[Si](C)(C)C(C)(C)C	2445.6	Semi standard non polar	33892256
N1,N8-Diacetylspermidine,1TBDMS,isomer #1	CC(=O)NCCCNCCCCN(C(C)=O)[Si](C)(C)C(C)(C)C	2474.3	Standard non polar	33892256
N1,N8-Diacetylspermidine,1TBDMS,isomer #2	CC(=O)NCCCCN(CCCNC(C)=O)[Si](C)(C)C(C)(C)C	2590.2	Semi standard non polar	33892256
N1,N8-Diacetylspermidine,1TBDMS,isomer #2	CC(=O)NCCCCN(CCCNC(C)=O)[Si](C)(C)C(C)(C)C	2419.7	Standard non polar	33892256
N1,N8-Diacetylspermidine,1TBDMS,isomer #3	CC(=O)NCCCCNCCCN(C(C)=O)[Si](C)(C)C(C)(C)C	2441.2	Semi standard non polar	33892256
N1,N8-Diacetylspermidine,1TBDMS,isomer #3	CC(=O)NCCCCNCCCN(C(C)=O)[Si](C)(C)C(C)(C)C	2473.7	Standard non polar	33892256
N1,N8-Diacetylspermidine,2TBDMS,isomer #1	CC(=O)N(CCCCNCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2605.8	Semi standard non polar	33892256
N1,N8-Diacetylspermidine,2TBDMS,isomer #1	CC(=O)N(CCCCNCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2748.8	Standard non polar	33892256
N1,N8-Diacetylspermidine,2TBDMS,isomer #2	CC(=O)NCCCN(CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2807.3	Semi standard non polar	33892256
N1,N8-Diacetylspermidine,2TBDMS,isomer #2	CC(=O)NCCCN(CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2736.6	Standard non polar	33892256
N1,N8-Diacetylspermidine,2TBDMS,isomer #3	CC(=O)NCCCCN(CCCN(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2807.8	Semi standard non polar	33892256
N1,N8-Diacetylspermidine,2TBDMS,isomer #3	CC(=O)NCCCCN(CCCN(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2742.8	Standard non polar	33892256
N1,N8-Diacetylspermidine,3TBDMS,isomer #1	CC(=O)N(CCCCN(CCCN(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2979.6	Semi standard non polar	33892256
N1,N8-Diacetylspermidine,3TBDMS,isomer #1	CC(=O)N(CCCCN(CCCN(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2990.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N1,N8-Diacetylspermidine 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 - N1,N8-Diacetylspermidine 10V, Positive-QTOF	splash10-0019-0930000000-6324f6b092e6accec0f2	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N8-Diacetylspermidine 20V, Positive-QTOF	splash10-00g3-2900000000-eb17f03ab00c21b5eb32	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N8-Diacetylspermidine 40V, Positive-QTOF	splash10-01tc-8900000000-9cb98dbc636a3c89a8ba	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N8-Diacetylspermidine 10V, Negative-QTOF	splash10-004r-1980000000-b659add26137ace285bc	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N8-Diacetylspermidine 20V, Negative-QTOF	splash10-052r-3920000000-f537dce8e52b4236166b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N8-Diacetylspermidine 40V, Negative-QTOF	splash10-0a4l-9100000000-f6ff87356bb625e3f913	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N8-Diacetylspermidine 10V, Negative-QTOF	splash10-004i-0390000000-d944baf2a16c01f555b6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N8-Diacetylspermidine 20V, Negative-QTOF	splash10-056r-3690000000-c0be1315e69092a0b019	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N8-Diacetylspermidine 40V, Negative-QTOF	splash10-0a4i-9100000000-c9169eff4a5309e98f9d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N8-Diacetylspermidine 10V, Positive-QTOF	splash10-001i-0390000000-22304d44e01b67cf18c8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N8-Diacetylspermidine 20V, Positive-QTOF	splash10-0h3r-2930000000-ac204af3fed790cd36e8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N8-Diacetylspermidine 40V, Positive-QTOF	splash10-0zou-9300000000-948419756cfd46d33ae7	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

FDB111683

KNApSAcK ID

Not Available

Chemspider ID

345328

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

389613

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

CE1059

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for N1,N8-Diacetylspermidine (HMDB0041947)

MOL for HMDB0041947 (N1,N8-Diacetylspermidine)

3D MOL for HMDB0041947 (N1,N8-Diacetylspermidine)

3D SDF for HMDB0041947 (N1,N8-Diacetylspermidine)

3D-SDF for HMDB0041947 (N1,N8-Diacetylspermidine)

PDB for HMDB0041947 (N1,N8-Diacetylspermidine)

3D PDB for HMDB0041947 (N1,N8-Diacetylspermidine)

SMILES for HMDB0041947 (N1,N8-Diacetylspermidine)

INCHI for HMDB0041947 (N1,N8-Diacetylspermidine)

Structure for HMDB0041947 (N1,N8-Diacetylspermidine)

3D Structure for HMDB0041947 (N1,N8-Diacetylspermidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra