MiMeDB: Showing metabocard for N1-Acetylspermine (MMDBc0032965)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:29:11 UTC

Update Date

2024-04-30 19:56:44 UTC

Metabolite ID

MMDBc0032965

Metabolite Identification

Common Name

N1-Acetylspermine

Description

N1-Acetylspermine 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-Acetylspermine exists in all living species, ranging from bacteria to humans. Outside of the human body, N1-Acetylspermine has been detected, but not quantified in several different foods, such as purple lavers, jutes, yams, pineapples, and fireweeds. This could make N1-acetylspermine a potential biomarker for the consumption of these foods. N1-Acetylspermine is a polyamine that has been postulated to be an intermediate in the conversion of spermine to spermidine.

Structure

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

HMDB0001186
     RDKit          3D
N1-Acetylspermine
 45 44  0  0  0  0  0  0  0  0999 V2000
    5.3383    2.2343   -1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3386    0.7779   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572   -0.0040   -1.5926 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7682    0.2468    0.4116 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497   -1.1589    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0059   -1.9897   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620   -1.5539   -0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808   -1.6933    0.8325 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120   -1.2943    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873    0.1791    0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366    0.6634    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237    0.0533   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615    0.5616   -0.6059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9593    0.1385    0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3313    0.7670    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9862    0.3263   -0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2880    0.9520   -1.0113 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3264    2.6378   -0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2106    2.3696   -2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5220    2.7234   -0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381    0.9492    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2620   -1.2941    1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8127   -1.5043    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5294   -1.8735   -1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0762   -3.0524    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0845   -2.2336   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494   -0.5519   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0855   -2.5560    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -1.8789   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0331   -1.6215    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336    0.6655    1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052    0.5059   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002    1.7647    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5233    0.3857    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883   -1.0505   -0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882    0.2261   -1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2594    1.5554   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600    0.4427    1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0749   -0.9652    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2346    1.8610    0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0098    0.4754    1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3789    0.5468   -1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1729   -0.7736   -0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5425    1.3766   -0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3518    1.6634   -1.7505 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
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
M  END


  Mrv1652311141918222D          

 17 16  0  0  0  0            999 V2000
10026.169810026.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10026.886910025.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10027.601510026.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10028.316410025.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10029.030910026.3377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10029.745510025.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10030.460110026.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10031.174710025.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10031.889610026.3377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10025.456510025.9254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10024.741010026.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10024.025610025.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10023.312210026.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10022.596810025.9254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10021.881310026.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10021.167910025.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10021.881310027.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 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  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032965

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=O)NCCCNCCCCNCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)

> <INCHI_KEY>
GUNURVWAJRRUAV-UHFFFAOYSA-N

> <FORMULA>
C12H28N4O

> <MOLECULAR_WEIGHT>
244.3769

> <EXACT_MASS>
244.226311538

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
30.67903315909775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.42

> <JCHEM_LOGP>
-1.6351610130000012

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.295172537507565

> <JCHEM_PKA_STRONGEST_BASIC>
10.79088463554729

> <JCHEM_POLAR_SURFACE_AREA>
79.17999999999999

> <JCHEM_REFRACTIVITY>
72.002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N(1)-acetylspermine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001186
     RDKit          3D
N1-Acetylspermine
 45 44  0  0  0  0  0  0  0  0999 V2000
    5.3383    2.2343   -1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3386    0.7779   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572   -0.0040   -1.5926 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7682    0.2468    0.4116 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497   -1.1589    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0059   -1.9897   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620   -1.5539   -0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808   -1.6933    0.8325 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120   -1.2943    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873    0.1791    0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366    0.6634    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237    0.0533   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615    0.5616   -0.6059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9593    0.1385    0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3313    0.7670    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9862    0.3263   -0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2880    0.9520   -1.0113 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3264    2.6378   -0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2106    2.3696   -2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5220    2.7234   -0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381    0.9492    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2620   -1.2941    1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8127   -1.5043    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5294   -1.8735   -1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0762   -3.0524    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0845   -2.2336   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494   -0.5519   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0855   -2.5560    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -1.8789   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0331   -1.6215    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336    0.6655    1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052    0.5059   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002    1.7647    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5233    0.3857    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883   -1.0505   -0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882    0.2261   -1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2594    1.5554   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600    0.4427    1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0749   -0.9652    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2346    1.8610    0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0098    0.4754    1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3789    0.5468   -1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1729   -0.7736   -0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5425    1.3766   -0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3518    1.6634   -1.7505 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
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
M  END

HEADER    PROTEIN                                 14-NOV-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-NOV-19         0                                  
HETATM    1  C   UNK     0    8715.5178715.830   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8716.8558715.061   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8718.1898715.830   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8719.5248715.061   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0    8720.8588715.830   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0    8722.1928715.061   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8723.5268715.830   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8724.8598715.061   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0    8726.1948715.830   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0    8714.1858715.061   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0    8712.8508715.830   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8711.5148715.061   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8710.1838715.830   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0    8708.8478715.061   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0    8707.5128715.830   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8706.1808715.061   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0    8707.5128717.369   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
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                                                            
CONECT   10    1   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0001186
HETATM    1  C1  UNL     1       5.338   2.234  -1.071  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.339   0.778  -0.774  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.857  -0.004  -1.593  1.00  0.00           O  
HETATM    4  N1  UNL     1       4.768   0.247   0.412  1.00  0.00           N  
HETATM    5  C3  UNL     1       4.750  -1.159   0.731  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.006  -1.990  -0.293  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.562  -1.554  -0.416  1.00  0.00           C  
HETATM    8  N2  UNL     1       1.881  -1.693   0.832  1.00  0.00           N  
HETATM    9  C6  UNL     1       0.512  -1.294   0.776  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.387   0.179   0.580  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.037   0.663   0.516  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.824   0.053  -0.606  1.00  0.00           C  
HETATM   13  N3  UNL     1      -3.162   0.562  -0.606  1.00  0.00           N  
HETATM   14  C10 UNL     1      -3.959   0.138   0.523  1.00  0.00           C  
HETATM   15  C11 UNL     1      -5.331   0.767   0.370  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.986   0.326  -0.911  1.00  0.00           C  
HETATM   17  N4  UNL     1      -7.288   0.952  -1.011  1.00  0.00           N  
HETATM   18  H1  UNL     1       6.326   2.638  -0.776  1.00  0.00           H  
HETATM   19  H2  UNL     1       5.211   2.370  -2.148  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.522   2.723  -0.504  1.00  0.00           H  
HETATM   21  H4  UNL     1       4.338   0.949   1.082  1.00  0.00           H  
HETATM   22  H5  UNL     1       4.262  -1.294   1.725  1.00  0.00           H  
HETATM   23  H6  UNL     1       5.813  -1.504   0.760  1.00  0.00           H  
HETATM   24  H7  UNL     1       4.529  -1.874  -1.260  1.00  0.00           H  
HETATM   25  H8  UNL     1       4.076  -3.052   0.071  1.00  0.00           H  
HETATM   26  H9  UNL     1       2.085  -2.234  -1.160  1.00  0.00           H  
HETATM   27  H10 UNL     1       2.549  -0.552  -0.838  1.00  0.00           H  
HETATM   28  H11 UNL     1       2.085  -2.556   1.344  1.00  0.00           H  
HETATM   29  H12 UNL     1       0.003  -1.879  -0.020  1.00  0.00           H  
HETATM   30  H13 UNL     1       0.033  -1.622   1.730  1.00  0.00           H  
HETATM   31  H14 UNL     1       0.834   0.665   1.495  1.00  0.00           H  
HETATM   32  H15 UNL     1       0.905   0.506  -0.337  1.00  0.00           H  
HETATM   33  H16 UNL     1      -1.000   1.765   0.341  1.00  0.00           H  
HETATM   34  H17 UNL     1      -1.523   0.386   1.464  1.00  0.00           H  
HETATM   35  H18 UNL     1      -1.888  -1.050  -0.425  1.00  0.00           H  
HETATM   36  H19 UNL     1      -1.388   0.226  -1.606  1.00  0.00           H  
HETATM   37  H20 UNL     1      -3.259   1.555  -0.830  1.00  0.00           H  
HETATM   38  H21 UNL     1      -3.560   0.443   1.493  1.00  0.00           H  
HETATM   39  H22 UNL     1      -4.075  -0.965   0.541  1.00  0.00           H  
HETATM   40  H23 UNL     1      -5.235   1.861   0.339  1.00  0.00           H  
HETATM   41  H24 UNL     1      -6.010   0.475   1.197  1.00  0.00           H  
HETATM   42  H25 UNL     1      -5.379   0.547  -1.811  1.00  0.00           H  
HETATM   43  H26 UNL     1      -6.173  -0.774  -0.887  1.00  0.00           H  
HETATM   44  H27 UNL     1      -7.542   1.377  -0.108  1.00  0.00           H  
HETATM   45  H28 UNL     1      -7.352   1.663  -1.750  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3    4
CONECT    4    5   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8   26   27
CONECT    8    9   28
CONECT    9   10   29   30
CONECT   10   11   31   32
CONECT   11   12   33   34
CONECT   12   13   35   36
CONECT   13   14   37
CONECT   14   15   38   39
CONECT   15   16   40   41
CONECT   16   17   42   43
CONECT   17   44   45
END

HMDB0001186
     RDKit          3D
N1-Acetylspermine
 45 44  0  0  0  0  0  0  0  0999 V2000
    5.3383    2.2343   -1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3386    0.7779   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572   -0.0040   -1.5926 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7682    0.2468    0.4116 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497   -1.1589    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0059   -1.9897   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620   -1.5539   -0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808   -1.6933    0.8325 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120   -1.2943    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873    0.1791    0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366    0.6634    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237    0.0533   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615    0.5616   -0.6059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9593    0.1385    0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3313    0.7670    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9862    0.3263   -0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2880    0.9520   -1.0113 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3264    2.6378   -0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2106    2.3696   -2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5220    2.7234   -0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381    0.9492    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2620   -1.2941    1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8127   -1.5043    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5294   -1.8735   -1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0762   -3.0524    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0845   -2.2336   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494   -0.5519   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0855   -2.5560    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -1.8789   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0331   -1.6215    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336    0.6655    1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052    0.5059   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002    1.7647    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5233    0.3857    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883   -1.0505   -0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882    0.2261   -1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2594    1.5554   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600    0.4427    1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0749   -0.9652    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2346    1.8610    0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0098    0.4754    1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3789    0.5468   -1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1729   -0.7736   -0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5425    1.3766   -0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3518    1.6634   -1.7505 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
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
M  END

Synonyms

Value	Source
N'-acetylspermine	HMDB
N'-monoacetylspermine	HMDB
N(1)-Acetylspermine	HMDB
N-(3-((4-((3-Aminopropyl)amino)butyl)amino)propyl)-acetamide	HMDB
N-Acetylspermine	HMDB
Monoacetylspermine	HMDB
N1-Monoacetylspermine	HMDB
N1-Acetylspermine	ChEBI

Molecular Formula

C₁₂H₂₈N₄O

Average Mass

244.3769

Monoisotopic Mass

244.226311538

IUPAC Name

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

Traditional Name

N(1)-acetylspermine

CAS Registry Number

25593-72-0

SMILES

CC(=O)NCCCNCCCCNCCCN

InChI Identifier

InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

acetamides (CHEBI:17312 )
acetylspermine (CHEBI:17312 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.37 g/L	ALOGPS
logP	-0.42	ALOGPS
logP	-1.6	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	16.3	ChemAxon
pKa (Strongest Basic)	10.79	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	79.18 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	72 m³·mol⁻¹	ChemAxon
Polarizability	30.68 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-053u-9500000000-5c7387f6650bc2bf5ef8	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0097-0960000000-75020060f674e61ca7f5	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-01ot-9500000000-f7fc690c89dd182bd5ee	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-001i-9100000000-1d31e6d5c8f815f68e8c	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive	splash10-0002-0090000000-09b81054799f3b804bf7	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive	splash10-00ba-0920000000-661cc70e5955c3a4423e	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive	splash10-0ik9-1900000000-99bd1a086e687629194d	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive	splash10-0il0-5900000000-181066e0b9be9cd09644	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive	splash10-001i-9300000000-0ab0b3f7fb3eb674343e	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive	splash10-00b9-0910000000-0ded9399ebe4b3d25073	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive	splash10-0udi-0900000000-54a2cb1d413b63cacb96	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive	splash10-03di-0900000000-2b9ff6380c30a974293f	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive	splash10-0udi-1900000000-92a251b4b894d28948c1	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive	splash10-03di-0900000000-4a8af7c0a23d4640e59a	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive	splash10-0wc1-1910000000-df55bc991e81a351aaaa	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0002-0090000000-c97bc5d03865a29035da	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00ba-0920000000-661cc70e5955c3a4423e	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0ik9-1900000000-99bd1a086e687629194d	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0il0-5900000000-340f89e5c24ffe902e34	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-001i-9300000000-0ab0b3f7fb3eb674343e	2017-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ufs-1590000000-3b92c9c12eeed9205679	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zi0-6940000000-dd6796510dad07a3448e	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6u-9600000000-8cb20f3897cf13f35fdf	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-1190000000-fdfc5d534abbe87c4ab3	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udl-5390000000-a40765d256460b16ca9d	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9100000000-2077f0d214e318d0356a	2016-09-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)		2012-12-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)		2012-12-05	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Feces
Placenta
Urine

Tissue Locations

Placenta

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191691	Diamine acetyltransferase 2	Enzyme	Q96F10	Homo sapiens
MMDBp0191705	Diamine acetyltransferase 1	Enzyme	P21673	Homo sapiens
MMDBp0191794	Peroxisomal N(1)-acetyl-spermine/spermidine oxidase	Unknown	Q6QHF9	Homo sapiens
MMDBp0191872	Choline dehydrogenase, mitochondrial	Unknown	Q8NE62	Homo sapiens
MMDBp0191874	Dimethylglycine dehydrogenase, mitochondrial	Unknown	Q9UI17	Homo sapiens
MMDBp0191887	Spermine synthase	Enzyme	P52788	Homo sapiens
MMDBp0191961	4-trimethylaminobutyraldehyde dehydrogenase	Unknown	P49189	Homo sapiens
MMDBp0192049	Gamma-butyrobetaine dioxygenase	Unknown	O75936	Homo sapiens
MMDBp0192064	S-methyl-5'-thioadenosine phosphorylase	Enzyme	Q13126	Homo sapiens
MMDBp0192086	S-adenosylmethionine decarboxylase proenzyme	Unknown	P17707	Homo sapiens
MMDBp0192122	Glycine amidinotransferase, mitochondrial	Enzyme	P50440	Homo sapiens
MMDBp0192205	Betaine--homocysteine S-methyltransferase 1	Unknown	Q93088	Homo sapiens
MMDBp0192413	Sarcosine dehydrogenase, mitochondrial	Unknown	Q9UL12	Homo sapiens
MMDBp0192503	Histidine decarboxylase	Enzyme	P19113	Homo sapiens
MMDBp0192645	Ornithine decarboxylase	Enzyme	P11926	Homo sapiens
MMDBp0193618	Spermine oxidase	Unknown	Q9NWM0	Homo sapiens
MMDBp0193643	Agmatinase, mitochondrial	Unknown	Q9BSE5	Homo sapiens
MMDBp0193925	Trimethyllysine dioxygenase, mitochondrial	Unknown	Q9NVH6	Homo sapiens
MMDBp0193964	S-methylmethionine--homocysteine S-methyltransferase BHMT2	Unknown	Q9H2M3	Homo sapiens
MMDBp0195194	GTPase IMAP family member 1	Unknown	Q8WWP7	Homo sapiens
MMDBp0195195	GTPase IMAP family member 2	Unknown	Q9UG22	Homo sapiens
MMDBp0195196	GTPase IMAP family member 4	Unknown	Q9NUV9	Homo sapiens
MMDBp0195197	GTPase IMAP family member 5	Unknown	Q96F15	Homo sapiens
MMDBp0195198	GTPase IMAP family member 6	Unknown	Q6P9H5	Homo sapiens
MMDBp0195199	GTPase IMAP family member 7	Unknown	Q8NHV1	Homo sapiens
MMDBp0195200	GTPase IMAP family member 8	Unknown	Q8ND71	Homo sapiens
MMDBp0195554	Pyruvate dehydrogenase phosphatase regulatory subunit, mitochondrial	Unknown	Q8NCN5	Homo sapiens
MMDBp0196292	Ornithine decarboxylase antizyme 1	Enzyme	P54368	Homo sapiens
MMDBp0196552	Polyamine-modulated factor 1	Unknown	Q6P1K2	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0003969	Acetyl-CoA	Coenzyme A	Not Available	Diamine N-Acetyltransferase	VMH	10978316
MMDBr0003970	Acetyl-CoA	N1,N12-Diacetylspermine	Not Available	RE1240C	VMH	0
MMDBr0004022	Water	Acetamidopropanal	Not Available	RE1539C	VMH	11454677 9359869
MMDBr0004023	Water	Acetamidopropanal	Polyamine oxidase (exo-n4-amino)	RE1539X	VMH	11454677 9359869
MMDBr0010445	Coenzyme A	Acetyl-CoA	Spermidine/spermine n1-acetyltransferase 1	Diamine N-Acetyltransferase	VMH	30371894
MMDBr0010448	N1,N12-Diacetylspermine	Acetyl-CoA	Not Available	HMR_6957	VMH	30371894
MMDBr0014582	Water	Acetamidopropanal	Polyamine oxidase FMS1	Oxidation	RHEA	34755880
MMDBr0015198	Acetyl-CoA	CoA	Spermidine N(1)-acetyltransferase	N-Acetylation	RHEA	34755880
MMDBr0016571	Water	Acetic acid	Acetylpolyamine amidohydrolase	Hydrolysis of bond	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference
Leukemia	Increased	Association	Human Urine	HMDB	9464484

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	2	Human feces; Human saliva	Unknown
Bacteria	Proteobacteria	6	Human
Bacteria	Firmicutes	2	Human feces

Exposure Sources

Source Type	Species	Data Source	Reference
Animal	Laminaria	FooDB	31437929
Animal	Haliotis	FooDB	31437929
Animal	Strombidae	FooDB	31437929
Animal	Clupea harengus harengus	FooDB	31437929
Animal	Undaria pinnatifida	FooDB	31437929
Animal	Peprilus triacanthus	FooDB	31437929
Animal	Rhodophyta	FooDB	31437929
Animal	Myoxocephalus	FooDB	31437929
Animal	Eucheuma	FooDB	31437929
Animal	Saccharina japonica	FooDB	31437929
Animal	Spirulina	FooDB	31437929
Animal	Lota lota	FooDB	31437929
Animal	Porphyra umbilicalis	FooDB	31437929
Animal	Chondrus crispus	FooDB	31437929
Plant	Eruca vesicaria ssp. sativa	FooDB	31437929
Plant	Citrus x paradisi	FooDB	31437929
Plant	Rosmarinus officinalis	FooDB	31437929
Plant	Cynara scolymus	FooDB	31437929
Plant	Vigna unguiculata	FooDB	31437929
Plant	Ficus carica	FooDB	31437929
Plant	Lentinus edodes	FooDB	31437929
Plant	Cyathea	FooDB	31437929
Plant	Metroxylon sagu	FooDB	31437929
Plant	Vitis rotundifolia	FooDB	31437929
Plant	Brosimum alicastrum	FooDB	31437929
Plant	Psidium cattleianum	FooDB	31437929
Plant	Beta vulgaris var. rubra	FooDB	31437929
Plant	Lepidium sativum	FooDB	31437929
Plant	Castanea mollissima	FooDB	31437929
Plant	Helianthus tuberosus	FooDB	31437929
Plant	Morus	FooDB	31437929
Plant	Grifola frondosa	FooDB	31437929
Plant	Phytolacca americana	FooDB	31437929
Plant	Vitis labrusca	FooDB	31437929
Plant		FooDB	31437929
Plant	Artemisia vulgaris	FooDB	31437929
Plant	Tetragonia tetragonioides	FooDB	31437929
Plant	Cucumis metuliferus	FooDB	31437929
Plant	Nephelium lappaceum	FooDB	31437929
Plant	Myrica	FooDB	31437929
Plant	Corylus avellana	FooDB	31437929
Plant	Castanea crenata	FooDB	31437929
Plant	Litchi chinensis	FooDB	31437929
Plant	Juglans regia	FooDB	31437929
Plant	Quercus	FooDB	31437929
Plant	Trigonella foenum-graecum	FooDB	31437929
Plant	Vaccinium angustifolium	FooDB	31437929
Plant	Physalis	FooDB	31437929
Plant	Malpighia emarginata	FooDB	31437929
Plant	Brassica oleracea var. sabauda	FooDB	31437929
Plant	Brassica napus	FooDB	31437929
Plant	Thelesperma	FooDB	31437929
Plant	Asparagus officinalis	FooDB	31437929
Plant	Chamerion angustifolium	FooDB	31437929
Plant	Levisticum officinale	FooDB	31437929
Plant	Pimpinella anisum	FooDB	31437929
Plant	Citrus aurantiifolia	FooDB	31437929
Plant	Lactuca sativa	FooDB	31437929
Plant	Vaccinium elliottii	FooDB	31437929
Plant	Artemisia dracunculus	FooDB	31437929
Plant	Matricaria recutita	FooDB	31437929
Plant	Ziziphus zizyphus	FooDB	31437929
Plant	Dimocarpus longan	FooDB	31437929
Plant	Eragrostis tef	FooDB	31437929
Plant	Salvia hispanica	FooDB	31437929
Plant	Pistacia vera	FooDB	31437929
Plant	Malus pumila	FooDB	31437929
Plant	Vitellaria paradoxa	FooDB	31437929
Plant	Pangium edule	FooDB	31437929
Plant	Cynara cardunculus	FooDB	31437929
Plant	Allium	FooDB	31437929
Plant	Brassica oleracea var. viridis	FooDB	31437929
Plant	Punica granatum	FooDB	31437929
Plant		FooDB	31437929
Plant	Agave	FooDB	31437929
Plant	Diospyros	FooDB	31437929
Plant	Hedysarum alpinum	FooDB	31437929
Plant	Gossypium	FooDB	31437929
Plant	Vigna aconitifolia	FooDB	31437929
Plant	Amaranthus	FooDB	31437929
Plant	Beta vulgaris	FooDB	31437929
Plant	Mammea americana	FooDB	31437929
Plant	Annona squamosa	FooDB	31437929
Plant	Brassica alboglabra	FooDB	31437929
Plant	Vitis	FooDB	31437929
Plant	Cucumis sativus	FooDB	31437929
Plant	Apium graveolens var. dulce	FooDB	31437929
Plant	Xanthosoma sagittifolium	FooDB	31437929
Plant	Basella alba	FooDB	31437929
Plant	Carya illinoinensis	FooDB	31437929
Plant	Citrus latifolia	FooDB	31437929
Plant	Capsicum baccatum var. baccatum	FooDB	31437929
Plant	Byrsonima crassifolia	FooDB	31437929
Plant	Ribes rubrum	FooDB	31437929
Plant	Cinnamomum aromaticum	FooDB	31437929
Plant	Capsicum pubescens	FooDB	31437929
Plant	Crateva religiosa	FooDB	31437929
Plant	Brassica rapa var. chinensis	FooDB	31437929
Plant		FooDB	31437929
Plant	Portulaca oleracea	FooDB	31437929
Plant	Ipomoea batatas	FooDB	31437929
Plant	Mentha arvensis	FooDB	31437929
Plant	Vitis aestivalis	FooDB	31437929
Plant	Eugenia javanica	FooDB	31437929
Plant	Pastinaca sativa	FooDB	31437929
Plant	Cucurbita maxima	FooDB	31437929
Plant	Chenopodium album	FooDB	31437929
Plant	Psophocarpus tetragonolobus	FooDB	31437929
Plant	Vaccinium stamineum	FooDB	31437929
Plant	Solanum lycopersicum var. cerasiforme	FooDB	31437929
Plant	Allium ampeloprasum	FooDB	31437929
Plant	Brassica oleracea	FooDB	31437929
Plant	Sechium edule	FooDB	31437929
Plant	Lactuca sativa l. var. longifolia	FooDB	31437929
Plant	Grataegosorbus mitschurinii	FooDB	31437929
Plant	Diospyros virginiana	FooDB	31437929
Plant	Origanum x majoricum	FooDB	31437929
Plant	Rubus x loganobaccus	FooDB	31437929
Plant	Taraxacum officinale	FooDB	31437929
Plant	Tragopogon porrifolius	FooDB	31437929
Plant	Rumex	FooDB	31437929
Plant	Allium ascalonicum	FooDB	31437929
Plant	Curcuma longa	FooDB	31437929
Plant	Ananas comosus	FooDB	31437929
Plant	Rubus chamaemorus	FooDB	31437929
Plant	Persea americana	FooDB	31437929
Plant	Elettaria cardamomum	FooDB	31437929
Plant	Citrullus lanatus var. fistulosus	FooDB	31437929
Plant	Amelanchier alnifolia	FooDB	31437929
Plant	Eugenia uniflora	FooDB	31437929
Plant	Annona reticulata	FooDB	31437929
Plant	Cichorium intybus	FooDB	31437929
Plant	Sesbania bispinosa	FooDB	31437929
Plant	Brassica oleracea var. botrytis	FooDB	31437929
Plant	Chenopodium quinoa	FooDB	31437929
Plant	Cucumis melo	FooDB	31437929
Plant	Ribes x nidigrolaria	FooDB	31437929
Plant	Garcinia mangostana	FooDB	31437929
Plant	Corchorus olitorius	FooDB	31437929
Plant	Juglans nigra	FooDB	31437929
Plant	Glycine max	FooDB	31437929
Plant	Dioscorea pentaphylla	FooDB	31437929
Plant	Cinnamomum verum	FooDB	31437929
Plant	Lathyrus sativus	FooDB	31437929
Plant	Allium tuberosum	FooDB	31437929
Plant	Petasites japonicus	FooDB	31437929
Plant	Gaylussacia baccata	FooDB	31437929
Plant	Prunus tomentosa	FooDB	31437929
Plant	Mentha x piperita	FooDB	31437929
Plant	Ocimum basilicum	FooDB	31437929
Plant	Maranta arundinacea	FooDB	31437929
Plant	Matteuccia struthiopteris	FooDB	31437929
Plant	Cucurbita moschata	FooDB	31437929
Plant	Citrus limon	FooDB	31437929
Plant	Macadamia	FooDB	31437929
Plant	Tilia	FooDB	31437929
Plant	Apium graveolens var. rapaceum	FooDB	31437929
Plant	Papaver	FooDB	31437929
Plant	Vaccinium myrtilloides	FooDB	31437929
Plant	Rosa	FooDB	31437929
Plant	Capsicum annuum var. annuum	FooDB	31437929
Plant	Sesamum orientale	FooDB	31437929
Plant	Nelumbo	FooDB	31437929
Plant	Brassica oleracea var. conica	FooDB	31437929
Plant	Annona cherimola	FooDB	31437929
Plant	Brassica rapa var. pekinensis	FooDB	31437929
Plant	Brassica rapa	FooDB	31437929
Plant	Lippia graveolens	FooDB	31437929
Plant	Prunus	FooDB	31437929
Plant	Citrus sinensis	FooDB	31437929
Plant	Capparis spinosa	FooDB	31437929
Plant	Lens culinaris	FooDB	31437929
Plant	Vaccinium deliciosum	FooDB	31437929
Plant	Phaseolus lunatus	FooDB	31437929
Plant	Artocarpus heterophyllus	FooDB	31437929
Plant	Prunus virginiana	FooDB	31437929
Plant	Linum usitatissimum	FooDB	31437929
Plant	Musa acuminata	FooDB	31437929
Plant	Citrullus lanatus	FooDB	31437929
Plant	Vigna unguiculata ssp. unguiculata	FooDB	31437929
Plant	Macadamia tetraphylla	FooDB	31437929
Plant	Prunus domestica	FooDB	31437929
Plant	Prunus armeniaca	FooDB	31437929
Plant	Phyllostachys edulis	FooDB	31437929
Plant	Lagenaria siceraria	FooDB	31437929
Plant	Carum carvi	FooDB	31437929
Plant	Allium schoenoprasum	FooDB	31437929
Plant	Citrus reticulata	FooDB	31437929
Plant	Carissa macrocarpa	FooDB	31437929
Plant	Averrhoa carambola	FooDB	31437929
Plant	Satureja hortensis	FooDB	31437929
Plant	Brassica rapa var. rapa	FooDB	31437929
Plant	Anethum graveolens	FooDB	31437929
Plant	Sorbus aucuparia	FooDB	31437929
Plant	Coriandrum sativum	FooDB	31437929
Plant	Nelumbo nucifera	FooDB	31437929
Plant	Bertholletia excelsa	FooDB	31437929
Plant	Cymbopogon citratus	FooDB	31437929
Plant	Brassica oleracea var. costata	FooDB	31437929
Plant	Panax	FooDB	31437929
Plant	Ceratonia siliqua	FooDB	31437929
Plant	Luffa aegyptiaca	FooDB	31437929
Plant	Anacardium occidentale	FooDB	31437929
Plant	Carthamus tinctorius	FooDB	31437929
Plant	Cicer arietinum	FooDB	31437929
Plant	Rubus occidentalis	FooDB	31437929
Plant	Vigna umbellata	FooDB	31437929
Plant	Camellia sinensis	FooDB	31437929
Plant	Allium fistulosum	FooDB	31437929
Plant	Capsicum	FooDB	31437929
Plant	Vaccinium alaskaense	FooDB	31437929
Plant	Solanum lycopersicum var. lycopersicum	FooDB	31437929
Plant	Lupinus	FooDB	31437929
Plant	Tilia cordata	FooDB	31437929
Plant	Prunus persica var. nucipersica	FooDB	31437929
Plant	Eriobotrya japonica	FooDB	31437929
Plant	Durio zibethinus	FooDB	31437929
Plant	Brassica napus var. pabularia	FooDB	31437929
Plant	Phaseolus vulgaris	FooDB	31437929
Plant	Oenothera biennis	FooDB	31437929
Plant	Diospyros kaki	FooDB	31437929
Plant	Ribes glandulosum	FooDB	31437929
Plant	Theobroma cacao	FooDB	31437929
Plant	Daucus carota ssp. sativus	FooDB	31437929
Plant	Virola surinamensis	FooDB	31437929
Plant	Verbena officinalis	FooDB	31437929
Plant	Rumex acetosa	FooDB	31437929
Plant	Vaccinium oxycoccos	FooDB	31437929
Plant	Vaccinium myrtillus	FooDB	31437929
Plant	Brassica oleracea var. capitata	FooDB	31437929
Plant	Syzygium aromaticum	FooDB	31437929
Plant	Pyrus pyrifolia	FooDB	31437929
Plant	Vicia faba	FooDB	31437929
Plant	Vaccinium parvifolium	FooDB	31437929
Plant	Aloysia triphylla	FooDB	31437929
Plant	Capsicum chinense	FooDB	31437929
Plant	Theobroma grandiflorum	FooDB	31437929
Plant	Vaccinium reticulatum	FooDB	31437929
Plant	Solanum quitoense	FooDB	31437929
Plant	Ginkgo biloba	FooDB	31437929
Plant	Vigna unguiculata ssp. cylindrica	FooDB	31437929
Plant	Flammulina velutipes	FooDB	31437929
Plant	Satureja montana	FooDB	31437929
Plant	Citrus japonica	FooDB	31437929
Plant		FooDB	31437929
Plant	Vitis vinifera	FooDB	31437929
Plant	Prunus avium	FooDB	31437929
Plant	Perideridia oregana	FooDB	31437929
Plant	Capsicum annuum	FooDB	31437929
Plant	Vaccinium arboreum	FooDB	31437929
Plant	Pouteria sapota	FooDB	31437929
Plant	Wasabia japonica	FooDB	31437929
Plant	Piper nigrum	FooDB	31437929
Plant	Origanum onites	FooDB	31437929
Plant	Origanum vulgare	FooDB	31437929
Plant	Viburnum edule	FooDB	31437929
Plant	Dioscorea	FooDB	31437929
Plant	Momordica charantia	FooDB	31437929
Plant	Brassica oleracea var. italica	FooDB	31437929
Plant	Vaccinium uliginosum	FooDB	31437929
Plant	Castanea	FooDB	31437929
Plant	Rubus ursinus x idaeus	FooDB	31437929
Plant	Solanum melongena	FooDB	31437929
Plant	Cirsium	FooDB	31437929
Plant	Pleurotus ostreatus	FooDB	31437929
Plant	Opuntia	FooDB	31437929
Plant	Anthriscus cerefolium	FooDB	31437929
Plant	Raphanus sativus var. sativus	FooDB	31437929
Plant	Colocasia esculenta	FooDB	31437929
Plant	Prunus persica var. persica	FooDB	31437929
Plant	Myristica fragrans	FooDB	31437929
Plant	Nuphar lutea	FooDB	31437929
Plant	Lupinus albus	FooDB	31437929
Plant	Pachyrhizus erosus	FooDB	31437929
Plant	Cichorium endivia	FooDB	31437929
Plant	Apium graveolens	FooDB	31437929
Plant	Elaeis	FooDB	31437929
Plant	Cinnamomum	FooDB	31437929
Plant	Ribes uva-crispa	FooDB	31437929
Plant	Feijoa sellowiana	FooDB	31437929
Plant	Dysphania ambrosioides	FooDB	31437929
Plant	Raphanus sativus var. niger	FooDB	31437929
Plant	Photinia melanocarpa	FooDB	31437929
Plant	Salvia officinalis	FooDB	31437929
Plant	Rheum rhabarbarum	FooDB	31437929
Plant	Vaccinium	FooDB	31437929
Plant	Lablab purpureus	FooDB	31437929
Plant	Crocus sativus	FooDB	31437929
Plant	Cydonia oblonga	FooDB	31437929
Plant	Citrus maxima	FooDB	31437929
Plant	Syzygium jambos	FooDB	31437929
Plant	Annona muricata	FooDB	31437929
Plant	Salix pulchra	FooDB	31437929
Plant	Castanea sativa	FooDB	31437929
Plant	Cucurbita	FooDB	31437929
Plant	Fagus	FooDB	31437929
Plant	Opuntia cochenillifera	FooDB	31437929
Plant	Vaccinium ovatum	FooDB	31437929
Plant	Cocos nucifera	FooDB	31437929
Plant	Tamarindus indica	FooDB	31437929
Plant	Phaseolus coccineus	FooDB	31437929
Plant	Thymus pulegioides	FooDB	31437929
Plant	Mespilus germanica	FooDB	31437929
Plant	Cucurbita pepo var. cylindrica	FooDB	31437929
Plant	Brassica rapa var. perviridis	FooDB	31437929
Plant	Mentha aquatica	FooDB	31437929
Plant	Salvia elegans	FooDB	31437929
Plant	Mentha	FooDB	31437929
Plant	Solanum tuberosum	FooDB	31437929
Plant	Psidium guajava	FooDB	31437929
Plant	Sagittaria latifolia	FooDB	31437929
Plant	Olea europaea	FooDB	31437929
Plant	Sambucus	FooDB	31437929
Plant	Pinus	FooDB	31437929
Plant	Syzygium cumini	FooDB	31437929
Plant	Tilia tomentosa	FooDB	31437929
Plant	Daucus carota	FooDB	31437929
Plant	Typha angustifolia	FooDB	31437929
Plant	Vaccinium vitis-idaea	FooDB	31437929
Plant	Empetrum nigrum	FooDB	31437929
Plant	Valerianella locusta	FooDB	31437929
Plant	Myrica rubra	FooDB	31437929
Plant	Vaccinium angustifolium x vaccinium corymbosum	FooDB	31437929
Plant	Sisymbrium	FooDB	31437929
Plant	Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	31437929
Plant	Vanilla	FooDB	31437929
Plant	Raphanus sativus	FooDB	31437929
Plant	Vigna radiata	FooDB	31437929
Plant	Carya	FooDB	31437929
Plant	Prunus dulcis	FooDB	31437929
Plant	Manihot esculenta	FooDB	31437929
Plant	Physalis philadelphica var. immaculata	FooDB	31437929
Plant	Borago officinalis	FooDB	31437929
Plant	Hyssopus officinalis	FooDB	31437929
Plant	Beta vulgaris ssp. cicla	FooDB	31437929
Plant	Scorzonera hispanica	FooDB	31437929
Plant	Vigna unguiculata ssp. sesquipedalis	FooDB	31437929
Plant	Angelica keiskei	FooDB	31437929
Plant	Ipomoea aquatica	FooDB	31437929
Plant	Musa x paradisiaca	FooDB	31437929
Plant	Cuminum cyminum	FooDB	31437929
Plant	Rubus spectabilis	FooDB	31437929
Plant	Allium sativum	FooDB	31437929
Plant	Arachis hypogaea	FooDB	31437929
Plant	Rubus idaeus	FooDB	31437929
Plant	Cantharellus cibarius	FooDB	31437929
Plant	Fragaria x ananassa	FooDB	31437929
Plant	Pyrus communis	FooDB	31437929
Plant	Sinapis alba	FooDB	31437929
Plant	Apium graveolens var. secalinum	FooDB	31437929
Plant	Brassica ruvo	FooDB	31437929
Plant	Morus nigra	FooDB	31437929
Plant	Solanum lycopersicum	FooDB	31437929
Plant	Abelmoschus esculentus	FooDB	31437929
Plant	Moringa oleifera	FooDB	31437929
Plant	Pinus edulis	FooDB	31437929
Plant	Passiflora edulis	FooDB	31437929
Plant	Vigna angularis	FooDB	31437929
Plant	Opuntia macrorhiza	FooDB	31437929
Plant	Mentha spicata	FooDB	31437929
Plant	Helianthus annuus	FooDB	31437929
Plant	Cucurbita pepo var. clypeata	FooDB	31437929
Plant	Manilkara zapota	FooDB	31437929
Plant	Corylus	FooDB	31437929
Plant	Malus	FooDB	31437929
Plant	Pisum sativum	FooDB	31437929
Plant	Juglans	FooDB	31437929
Plant	Zingiber officinale	FooDB	31437929
Plant	Petroselinum crispum	FooDB	31437929
Plant	Sambucus nigra	FooDB	31437929
Plant	Allium cepa	FooDB	31437929
Plant	Ribes nigrum	FooDB	31437929
Plant	Mangifera indica	FooDB	31437929
Plant	Illicium verum	FooDB	31437929
Plant	Chamaemelum nobile	FooDB	31437929
Plant	Laurus nobilis	FooDB	31437929
Plant		FooDB	31437929
Plant	Auricularia auricula-judae	FooDB	31437929
Plant	Attalea speciosa	FooDB	31437929
Plant	Juglans ailanthifolia	FooDB	31437929
Plant	Melissa officinalis	FooDB	31437929
Plant	Hippophae rhamnoides	FooDB	31437929
Plant	Spinacia oleracea	FooDB	31437929
Plant	Polygonum alpinum	FooDB	31437929
Plant	Brassica juncea	FooDB	31437929
Plant	Pediomelum esculentum	FooDB	31437929
Plant	Auricularia polytricha	FooDB	31437929
Plant	Camellia oleifera	FooDB	31437929
Plant	Carica papaya	FooDB	31437929
Plant	Vaccinium corymbosum	FooDB	31437929
Plant	Actinidia chinensis	FooDB	31437929
Plant	Chrysanthemum coronarium	FooDB	31437929
Plant	Eleocharis dulcis	FooDB	31437929
Plant	Thymus vulgaris	FooDB	31437929
Plant	Medicago sativa	FooDB	31437929
Plant	Vigna mungo	FooDB	31437929
Plant	Pimenta dioica	FooDB	31437929
Plant	Rubus arcticus	FooDB	31437929
Plant	Agaricus bisporus	FooDB	31437929
Plant	Cajanus cajan	FooDB	31437929
Plant	Origanum majorana	FooDB	31437929
Plant	Rumex articus	FooDB	31437929
Plant	Armoracia rusticana	FooDB	31437929
Plant	Prunus persica	FooDB	31437929
Plant	Hibiscus sabdariffa	FooDB	31437929
Plant	Benincasa hispida	FooDB	31437929
Plant	Cucurbita pepo var. cylindrica	FooDB	31437929
Plant	Canarium ovatum	FooDB	31437929
Plant	Ribes aureum var. villosum	FooDB	31437929
Plant		FooDB	31437929
Plant	Brassica oleracea var. gemmifera	FooDB	31437929
Plant	Foeniculum vulgare	FooDB	31437929
Plant	Brassica oleracea var. gongylodes	FooDB	31437929
Plant	Phoenix dactylifera	FooDB	31437929
Plant	Vaccinium macrocarpon	FooDB	31437929
Plant	Arctium lappa	FooDB	31437929
Plant	Juglans cinerea	FooDB	31437929
Plant	Prunus cerasus	FooDB	31437929
Plant	Artocarpus altilis	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB
Human Urine	Detected and Quantified	0.239	0.123			umol/mmol creatinine	Adult (>18 years old)	Both	Leukemia	HMDB	9464484
Human Urine	Detected and Quantified	0.010 +/ 0.006				umol/mmol creatinine	Adult (>18 years old)	Both		HMDB	9464484
Human Urine	Detected and Quantified	0.02		0.00	0.08	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	3757213
Human Placenta	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Urine	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	9464484
Human Urine	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	32966057
Human Blood	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	32966057

External Links

HMDB ID

HMDB0001186

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022474

KNApSAcK ID

Not Available

Chemspider ID

892

KEGG Compound ID

C02567

BioCyc ID

N1-ACETYLSPERMINE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

3369

PubChem Compound

916

PDB ID

Not Available

ChEBI ID

17312

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Fogel WA, Maslinski C: The FAD dependent amine oxidases in relation to developmental state of enterocyte. J Neural Transm Suppl. 1994;41:95-9. doi: 10.1007/978-3-7091-9324-2_12. [PubMed:7931271 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Showing metabocard for N1-Acetylspermine (MMDBc0032965)

MOL for #<Metabolite:0x00007fd0d874cb28>

3D MOL for #<Metabolite:0x00007fd0d874cb28>

3D SDF for #<Metabolite:0x00007fd0d874cb28>

3D-SDF for #<Metabolite:0x00007fd0d874cb28>

PDB for #<Metabolite:0x00007fd0d874cb28>

3D PDB for #<Metabolite:0x00007fd0d874cb28>

SMILES for #<Metabolite:0x00007fd0d874cb28>

INCHI for #<Metabolite:0x00007fd0d874cb28>

Structure for #<Metabolite:0x00007fd0d874cb28>

3D Structure for #<Metabolite:0x00007fd0d874cb28>