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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (29) Show 29 proteins XML

enzymes (29) Show 29 proteins

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-07 16:45:29 UTC

HMDB ID

HMDB0001186

Secondary Accession Numbers

HMDB01186

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>
HMDB0001186

> <DATABASE_NAME>
hmdb

> <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

View in JSmol View NMR Assignments View Stereo Labels

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

Chemical Formula

C₁₂H₂₈N₄O

Average Molecular Weight

244.3769

Monoisotopic Molecular Weight

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 )

Ontology

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

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	158.2	http://allccs.zhulab.cn/database/detail?ID=AllCCS00002160

Predicted Molecular 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	158.452	31661259
DarkChem	[M+H]+	158.452	31661259
DarkChem	[M-H]-	155.764	31661259
DarkChem	[M-H]-	155.764	31661259
AllCCS	[M+H]+	158.086	32859911
AllCCS	[M-H]-	163.972	32859911
DeepCCS	[M+H]+	156.117	30932474
DeepCCS	[M-H]-	153.338	30932474
DeepCCS	[M-2H]-	189.248	30932474
DeepCCS	[M+Na]+	163.847	30932474
AllCCS	[M+H]+	158.1	32859911
AllCCS	[M+H-H2O]+	155.1	32859911
AllCCS	[M+NH4]+	160.9	32859911
AllCCS	[M+Na]+	161.6	32859911
AllCCS	[M-H]-	164.0	32859911
AllCCS	[M+Na-2H]-	165.1	32859911
AllCCS	[M+HCOO]-	166.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N1-Acetylspermine	CC(=O)NCCCNCCCCNCCCN	3102.5	Standard polar	33892256
N1-Acetylspermine	CC(=O)NCCCNCCCCNCCCN	2481.9	Standard non polar	33892256
N1-Acetylspermine	CC(=O)NCCCNCCCCNCCCN	2299.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N1-Acetylspermine,1TMS,isomer #1	CC(=O)NCCCNCCCCNCCCN[Si](C)(C)C	2517.7	Semi standard non polar	33892256
N1-Acetylspermine,1TMS,isomer #1	CC(=O)NCCCNCCCCNCCCN[Si](C)(C)C	2550.9	Standard non polar	33892256
N1-Acetylspermine,1TMS,isomer #1	CC(=O)NCCCNCCCCNCCCN[Si](C)(C)C	3426.8	Standard polar	33892256
N1-Acetylspermine,1TMS,isomer #2	CC(=O)N(CCCNCCCCNCCCN)[Si](C)(C)C	2353.9	Semi standard non polar	33892256
N1-Acetylspermine,1TMS,isomer #2	CC(=O)N(CCCNCCCCNCCCN)[Si](C)(C)C	2424.6	Standard non polar	33892256
N1-Acetylspermine,1TMS,isomer #2	CC(=O)N(CCCNCCCCNCCCN)[Si](C)(C)C	3692.1	Standard polar	33892256
N1-Acetylspermine,1TMS,isomer #3	CC(=O)NCCCN(CCCCNCCCN)[Si](C)(C)C	2474.4	Semi standard non polar	33892256
N1-Acetylspermine,1TMS,isomer #3	CC(=O)NCCCN(CCCCNCCCN)[Si](C)(C)C	2384.3	Standard non polar	33892256
N1-Acetylspermine,1TMS,isomer #3	CC(=O)NCCCN(CCCCNCCCN)[Si](C)(C)C	3780.8	Standard polar	33892256
N1-Acetylspermine,1TMS,isomer #4	CC(=O)NCCCNCCCCN(CCCN)[Si](C)(C)C	2440.7	Semi standard non polar	33892256
N1-Acetylspermine,1TMS,isomer #4	CC(=O)NCCCNCCCCN(CCCN)[Si](C)(C)C	2386.9	Standard non polar	33892256
N1-Acetylspermine,1TMS,isomer #4	CC(=O)NCCCNCCCCN(CCCN)[Si](C)(C)C	3761.8	Standard polar	33892256
N1-Acetylspermine,2TMS,isomer #1	CC(=O)N(CCCNCCCCNCCCN[Si](C)(C)C)[Si](C)(C)C	2496.8	Semi standard non polar	33892256
N1-Acetylspermine,2TMS,isomer #1	CC(=O)N(CCCNCCCCNCCCN[Si](C)(C)C)[Si](C)(C)C	2709.2	Standard non polar	33892256
N1-Acetylspermine,2TMS,isomer #1	CC(=O)N(CCCNCCCCNCCCN[Si](C)(C)C)[Si](C)(C)C	2942.1	Standard polar	33892256
N1-Acetylspermine,2TMS,isomer #2	CC(=O)NCCCN(CCCCNCCCN[Si](C)(C)C)[Si](C)(C)C	2603.3	Semi standard non polar	33892256
N1-Acetylspermine,2TMS,isomer #2	CC(=O)NCCCN(CCCCNCCCN[Si](C)(C)C)[Si](C)(C)C	2622.1	Standard non polar	33892256
N1-Acetylspermine,2TMS,isomer #2	CC(=O)NCCCN(CCCCNCCCN[Si](C)(C)C)[Si](C)(C)C	3121.2	Standard polar	33892256
N1-Acetylspermine,2TMS,isomer #3	CC(=O)NCCCNCCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C	2609.1	Semi standard non polar	33892256
N1-Acetylspermine,2TMS,isomer #3	CC(=O)NCCCNCCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C	2620.4	Standard non polar	33892256
N1-Acetylspermine,2TMS,isomer #3	CC(=O)NCCCNCCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C	3120.7	Standard polar	33892256
N1-Acetylspermine,2TMS,isomer #4	CC(=O)NCCCNCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C	2689.9	Semi standard non polar	33892256
N1-Acetylspermine,2TMS,isomer #4	CC(=O)NCCCNCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C	2712.3	Standard non polar	33892256
N1-Acetylspermine,2TMS,isomer #4	CC(=O)NCCCNCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C	3130.4	Standard polar	33892256
N1-Acetylspermine,2TMS,isomer #5	CC(=O)N(CCCN(CCCCNCCCN)[Si](C)(C)C)[Si](C)(C)C	2418.1	Semi standard non polar	33892256
N1-Acetylspermine,2TMS,isomer #5	CC(=O)N(CCCN(CCCCNCCCN)[Si](C)(C)C)[Si](C)(C)C	2564.8	Standard non polar	33892256
N1-Acetylspermine,2TMS,isomer #5	CC(=O)N(CCCN(CCCCNCCCN)[Si](C)(C)C)[Si](C)(C)C	3469.4	Standard polar	33892256
N1-Acetylspermine,2TMS,isomer #6	CC(=O)N(CCCNCCCCN(CCCN)[Si](C)(C)C)[Si](C)(C)C	2361.1	Semi standard non polar	33892256
N1-Acetylspermine,2TMS,isomer #6	CC(=O)N(CCCNCCCCN(CCCN)[Si](C)(C)C)[Si](C)(C)C	2560.9	Standard non polar	33892256
N1-Acetylspermine,2TMS,isomer #6	CC(=O)N(CCCNCCCCN(CCCN)[Si](C)(C)C)[Si](C)(C)C	3446.3	Standard polar	33892256
N1-Acetylspermine,2TMS,isomer #7	CC(=O)NCCCN(CCCCN(CCCN)[Si](C)(C)C)[Si](C)(C)C	2508.2	Semi standard non polar	33892256
N1-Acetylspermine,2TMS,isomer #7	CC(=O)NCCCN(CCCCN(CCCN)[Si](C)(C)C)[Si](C)(C)C	2514.7	Standard non polar	33892256
N1-Acetylspermine,2TMS,isomer #7	CC(=O)NCCCN(CCCCN(CCCN)[Si](C)(C)C)[Si](C)(C)C	3542.4	Standard polar	33892256
N1-Acetylspermine,3TMS,isomer #1	CC(=O)N(CCCN(CCCCNCCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2521.2	Semi standard non polar	33892256
N1-Acetylspermine,3TMS,isomer #1	CC(=O)N(CCCN(CCCCNCCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2747.6	Standard non polar	33892256
N1-Acetylspermine,3TMS,isomer #1	CC(=O)N(CCCN(CCCCNCCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2774.1	Standard polar	33892256
N1-Acetylspermine,3TMS,isomer #2	CC(=O)N(CCCNCCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2505.2	Semi standard non polar	33892256
N1-Acetylspermine,3TMS,isomer #2	CC(=O)N(CCCNCCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2740.9	Standard non polar	33892256
N1-Acetylspermine,3TMS,isomer #2	CC(=O)N(CCCNCCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2767.3	Standard polar	33892256
N1-Acetylspermine,3TMS,isomer #3	CC(=O)N(CCCNCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2633.2	Semi standard non polar	33892256
N1-Acetylspermine,3TMS,isomer #3	CC(=O)N(CCCNCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2797.0	Standard non polar	33892256
N1-Acetylspermine,3TMS,isomer #3	CC(=O)N(CCCNCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2744.4	Standard polar	33892256
N1-Acetylspermine,3TMS,isomer #4	CC(=O)NCCCN(CCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2642.5	Semi standard non polar	33892256
N1-Acetylspermine,3TMS,isomer #4	CC(=O)NCCCN(CCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2710.9	Standard non polar	33892256
N1-Acetylspermine,3TMS,isomer #4	CC(=O)NCCCN(CCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2920.4	Standard polar	33892256
N1-Acetylspermine,3TMS,isomer #5	CC(=O)NCCCN(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2744.2	Semi standard non polar	33892256
N1-Acetylspermine,3TMS,isomer #5	CC(=O)NCCCN(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2742.2	Standard non polar	33892256
N1-Acetylspermine,3TMS,isomer #5	CC(=O)NCCCN(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2892.3	Standard polar	33892256
N1-Acetylspermine,3TMS,isomer #6	CC(=O)NCCCNCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2786.9	Semi standard non polar	33892256
N1-Acetylspermine,3TMS,isomer #6	CC(=O)NCCCNCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2745.7	Standard non polar	33892256
N1-Acetylspermine,3TMS,isomer #6	CC(=O)NCCCNCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2899.7	Standard polar	33892256
N1-Acetylspermine,3TMS,isomer #7	CC(=O)N(CCCN(CCCCN(CCCN)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2440.1	Semi standard non polar	33892256
N1-Acetylspermine,3TMS,isomer #7	CC(=O)N(CCCN(CCCCN(CCCN)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2657.2	Standard non polar	33892256
N1-Acetylspermine,3TMS,isomer #7	CC(=O)N(CCCN(CCCCN(CCCN)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3266.5	Standard polar	33892256
N1-Acetylspermine,4TMS,isomer #1	CC(=O)N(CCCN(CCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2591.6	Semi standard non polar	33892256
N1-Acetylspermine,4TMS,isomer #1	CC(=O)N(CCCN(CCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2778.3	Standard non polar	33892256
N1-Acetylspermine,4TMS,isomer #1	CC(=O)N(CCCN(CCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2694.7	Standard polar	33892256
N1-Acetylspermine,4TMS,isomer #2	CC(=O)N(CCCN(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2716.4	Semi standard non polar	33892256
N1-Acetylspermine,4TMS,isomer #2	CC(=O)N(CCCN(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2827.5	Standard non polar	33892256
N1-Acetylspermine,4TMS,isomer #2	CC(=O)N(CCCN(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2660.5	Standard polar	33892256
N1-Acetylspermine,4TMS,isomer #3	CC(=O)N(CCCNCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2723.0	Semi standard non polar	33892256
N1-Acetylspermine,4TMS,isomer #3	CC(=O)N(CCCNCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2828.8	Standard non polar	33892256
N1-Acetylspermine,4TMS,isomer #3	CC(=O)N(CCCNCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2659.4	Standard polar	33892256
N1-Acetylspermine,4TMS,isomer #4	CC(=O)NCCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2851.8	Semi standard non polar	33892256
N1-Acetylspermine,4TMS,isomer #4	CC(=O)NCCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2823.4	Standard non polar	33892256
N1-Acetylspermine,4TMS,isomer #4	CC(=O)NCCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2790.7	Standard polar	33892256
N1-Acetylspermine,5TMS,isomer #1	CC(=O)N(CCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2839.0	Semi standard non polar	33892256
N1-Acetylspermine,5TMS,isomer #1	CC(=O)N(CCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2856.3	Standard non polar	33892256
N1-Acetylspermine,5TMS,isomer #1	CC(=O)N(CCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2604.1	Standard polar	33892256
N1-Acetylspermine,1TBDMS,isomer #1	CC(=O)NCCCNCCCCNCCCN[Si](C)(C)C(C)(C)C	2763.8	Semi standard non polar	33892256
N1-Acetylspermine,1TBDMS,isomer #1	CC(=O)NCCCNCCCCNCCCN[Si](C)(C)C(C)(C)C	2770.1	Standard non polar	33892256
N1-Acetylspermine,1TBDMS,isomer #1	CC(=O)NCCCNCCCCNCCCN[Si](C)(C)C(C)(C)C	3320.1	Standard polar	33892256
N1-Acetylspermine,1TBDMS,isomer #2	CC(=O)N(CCCNCCCCNCCCN)[Si](C)(C)C(C)(C)C	2581.7	Semi standard non polar	33892256
N1-Acetylspermine,1TBDMS,isomer #2	CC(=O)N(CCCNCCCCNCCCN)[Si](C)(C)C(C)(C)C	2623.2	Standard non polar	33892256
N1-Acetylspermine,1TBDMS,isomer #2	CC(=O)N(CCCNCCCCNCCCN)[Si](C)(C)C(C)(C)C	3617.3	Standard polar	33892256
N1-Acetylspermine,1TBDMS,isomer #3	CC(=O)NCCCN(CCCCNCCCN)[Si](C)(C)C(C)(C)C	2714.7	Semi standard non polar	33892256
N1-Acetylspermine,1TBDMS,isomer #3	CC(=O)NCCCN(CCCCNCCCN)[Si](C)(C)C(C)(C)C	2595.8	Standard non polar	33892256
N1-Acetylspermine,1TBDMS,isomer #3	CC(=O)NCCCN(CCCCNCCCN)[Si](C)(C)C(C)(C)C	3724.3	Standard polar	33892256
N1-Acetylspermine,1TBDMS,isomer #4	CC(=O)NCCCNCCCCN(CCCN)[Si](C)(C)C(C)(C)C	2702.7	Semi standard non polar	33892256
N1-Acetylspermine,1TBDMS,isomer #4	CC(=O)NCCCNCCCCN(CCCN)[Si](C)(C)C(C)(C)C	2598.1	Standard non polar	33892256
N1-Acetylspermine,1TBDMS,isomer #4	CC(=O)NCCCNCCCCN(CCCN)[Si](C)(C)C(C)(C)C	3697.6	Standard polar	33892256
N1-Acetylspermine,2TBDMS,isomer #1	CC(=O)N(CCCNCCCCNCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2942.3	Semi standard non polar	33892256
N1-Acetylspermine,2TBDMS,isomer #1	CC(=O)N(CCCNCCCCNCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3077.6	Standard non polar	33892256
N1-Acetylspermine,2TBDMS,isomer #1	CC(=O)N(CCCNCCCCNCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2958.9	Standard polar	33892256
N1-Acetylspermine,2TBDMS,isomer #2	CC(=O)NCCCN(CCCCNCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3090.5	Semi standard non polar	33892256
N1-Acetylspermine,2TBDMS,isomer #2	CC(=O)NCCCN(CCCCNCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3009.9	Standard non polar	33892256
N1-Acetylspermine,2TBDMS,isomer #2	CC(=O)NCCCN(CCCCNCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3089.6	Standard polar	33892256
N1-Acetylspermine,2TBDMS,isomer #3	CC(=O)NCCCNCCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3087.2	Semi standard non polar	33892256
N1-Acetylspermine,2TBDMS,isomer #3	CC(=O)NCCCNCCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3006.4	Standard non polar	33892256
N1-Acetylspermine,2TBDMS,isomer #3	CC(=O)NCCCNCCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3089.1	Standard polar	33892256
N1-Acetylspermine,2TBDMS,isomer #4	CC(=O)NCCCNCCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3140.0	Semi standard non polar	33892256
N1-Acetylspermine,2TBDMS,isomer #4	CC(=O)NCCCNCCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3078.7	Standard non polar	33892256
N1-Acetylspermine,2TBDMS,isomer #4	CC(=O)NCCCNCCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3083.8	Standard polar	33892256
N1-Acetylspermine,2TBDMS,isomer #5	CC(=O)N(CCCN(CCCCNCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2923.4	Semi standard non polar	33892256
N1-Acetylspermine,2TBDMS,isomer #5	CC(=O)N(CCCN(CCCCNCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2946.9	Standard non polar	33892256
N1-Acetylspermine,2TBDMS,isomer #5	CC(=O)N(CCCN(CCCCNCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3359.6	Standard polar	33892256
N1-Acetylspermine,2TBDMS,isomer #6	CC(=O)N(CCCNCCCCN(CCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2859.4	Semi standard non polar	33892256
N1-Acetylspermine,2TBDMS,isomer #6	CC(=O)N(CCCNCCCCN(CCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2947.5	Standard non polar	33892256
N1-Acetylspermine,2TBDMS,isomer #6	CC(=O)N(CCCNCCCCN(CCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3341.1	Standard polar	33892256
N1-Acetylspermine,2TBDMS,isomer #7	CC(=O)NCCCN(CCCCN(CCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3007.2	Semi standard non polar	33892256
N1-Acetylspermine,2TBDMS,isomer #7	CC(=O)NCCCN(CCCCN(CCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2901.4	Standard non polar	33892256
N1-Acetylspermine,2TBDMS,isomer #7	CC(=O)NCCCN(CCCCN(CCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3426.3	Standard polar	33892256
N1-Acetylspermine,3TBDMS,isomer #1	CC(=O)N(CCCN(CCCCNCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3248.9	Semi standard non polar	33892256
N1-Acetylspermine,3TBDMS,isomer #1	CC(=O)N(CCCN(CCCCNCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3247.7	Standard non polar	33892256
N1-Acetylspermine,3TBDMS,isomer #1	CC(=O)N(CCCN(CCCCNCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2984.4	Standard polar	33892256
N1-Acetylspermine,3TBDMS,isomer #2	CC(=O)N(CCCNCCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3224.8	Semi standard non polar	33892256
N1-Acetylspermine,3TBDMS,isomer #2	CC(=O)N(CCCNCCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3240.6	Standard non polar	33892256
N1-Acetylspermine,3TBDMS,isomer #2	CC(=O)N(CCCNCCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2981.3	Standard polar	33892256
N1-Acetylspermine,3TBDMS,isomer #3	CC(=O)N(CCCNCCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3293.1	Semi standard non polar	33892256
N1-Acetylspermine,3TBDMS,isomer #3	CC(=O)N(CCCNCCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3302.8	Standard non polar	33892256
N1-Acetylspermine,3TBDMS,isomer #3	CC(=O)N(CCCNCCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2943.6	Standard polar	33892256
N1-Acetylspermine,3TBDMS,isomer #4	CC(=O)NCCCN(CCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3405.1	Semi standard non polar	33892256
N1-Acetylspermine,3TBDMS,isomer #4	CC(=O)NCCCN(CCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3207.1	Standard non polar	33892256
N1-Acetylspermine,3TBDMS,isomer #4	CC(=O)NCCCN(CCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3074.2	Standard polar	33892256
N1-Acetylspermine,3TBDMS,isomer #5	CC(=O)NCCCN(CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3423.8	Semi standard non polar	33892256
N1-Acetylspermine,3TBDMS,isomer #5	CC(=O)NCCCN(CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3257.5	Standard non polar	33892256
N1-Acetylspermine,3TBDMS,isomer #5	CC(=O)NCCCN(CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3032.4	Standard polar	33892256
N1-Acetylspermine,3TBDMS,isomer #6	CC(=O)NCCCNCCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3451.6	Semi standard non polar	33892256
N1-Acetylspermine,3TBDMS,isomer #6	CC(=O)NCCCNCCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3263.8	Standard non polar	33892256
N1-Acetylspermine,3TBDMS,isomer #6	CC(=O)NCCCNCCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3035.0	Standard polar	33892256
N1-Acetylspermine,3TBDMS,isomer #7	CC(=O)N(CCCN(CCCCN(CCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3181.6	Semi standard non polar	33892256
N1-Acetylspermine,3TBDMS,isomer #7	CC(=O)N(CCCN(CCCCN(CCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3162.1	Standard non polar	33892256
N1-Acetylspermine,3TBDMS,isomer #7	CC(=O)N(CCCN(CCCCN(CCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3281.9	Standard polar	33892256
N1-Acetylspermine,4TBDMS,isomer #1	CC(=O)N(CCCN(CCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3543.9	Semi standard non polar	33892256
N1-Acetylspermine,4TBDMS,isomer #1	CC(=O)N(CCCN(CCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3400.6	Standard non polar	33892256
N1-Acetylspermine,4TBDMS,isomer #1	CC(=O)N(CCCN(CCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3031.1	Standard polar	33892256
N1-Acetylspermine,4TBDMS,isomer #2	CC(=O)N(CCCN(CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3593.7	Semi standard non polar	33892256
N1-Acetylspermine,4TBDMS,isomer #2	CC(=O)N(CCCN(CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3472.7	Standard non polar	33892256
N1-Acetylspermine,4TBDMS,isomer #2	CC(=O)N(CCCN(CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2973.5	Standard polar	33892256
N1-Acetylspermine,4TBDMS,isomer #3	CC(=O)N(CCCNCCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3590.5	Semi standard non polar	33892256
N1-Acetylspermine,4TBDMS,isomer #3	CC(=O)N(CCCNCCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3474.3	Standard non polar	33892256
N1-Acetylspermine,4TBDMS,isomer #3	CC(=O)N(CCCNCCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2973.1	Standard polar	33892256
N1-Acetylspermine,4TBDMS,isomer #4	CC(=O)NCCCN(CCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3740.7	Semi standard non polar	33892256
N1-Acetylspermine,4TBDMS,isomer #4	CC(=O)NCCCN(CCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3442.7	Standard non polar	33892256
N1-Acetylspermine,4TBDMS,isomer #4	CC(=O)NCCCN(CCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3050.8	Standard polar	33892256
N1-Acetylspermine,5TBDMS,isomer #1	CC(=O)N(CCCN(CCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3903.2	Semi standard non polar	33892256
N1-Acetylspermine,5TBDMS,isomer #1	CC(=O)N(CCCN(CCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3595.9	Standard non polar	33892256
N1-Acetylspermine,5TBDMS,isomer #1	CC(=O)N(CCCN(CCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3024.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N1-Acetylspermine GC-MS (Non-derivatized) - 70eV, Positive	splash10-053u-9500000000-5c7387f6650bc2bf5ef8	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1-Acetylspermine 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - N1-Acetylspermine Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-0097-0960000000-75020060f674e61ca7f5	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N1-Acetylspermine Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-01ot-9500000000-f7fc690c89dd182bd5ee	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N1-Acetylspermine Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-001i-9100000000-1d31e6d5c8f815f68e8c	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N1-Acetylspermine LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive-QTOF	splash10-0002-0090000000-09b81054799f3b804bf7	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N1-Acetylspermine LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive-QTOF	splash10-00ba-0920000000-661cc70e5955c3a4423e	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N1-Acetylspermine LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive-QTOF	splash10-0ik9-1900000000-99bd1a086e687629194d	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N1-Acetylspermine LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive-QTOF	splash10-0il0-5900000000-181066e0b9be9cd09644	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N1-Acetylspermine LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive-QTOF	splash10-001i-9300000000-0ab0b3f7fb3eb674343e	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N1-Acetylspermine LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOF	splash10-00b9-0910000000-0ded9399ebe4b3d25073	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N1-Acetylspermine LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOF	splash10-0udi-0900000000-54a2cb1d413b63cacb96	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N1-Acetylspermine LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOF	splash10-03di-0900000000-2b9ff6380c30a974293f	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N1-Acetylspermine LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOF	splash10-0udi-1900000000-92a251b4b894d28948c1	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N1-Acetylspermine LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOF	splash10-03di-0900000000-4a8af7c0a23d4640e59a	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N1-Acetylspermine LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive-QTOF	splash10-0wc1-1910000000-df55bc991e81a351aaaa	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N1-Acetylspermine LC-ESI-QQ , positive-QTOF	splash10-0002-0090000000-c97bc5d03865a29035da	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N1-Acetylspermine LC-ESI-QQ , positive-QTOF	splash10-00ba-0920000000-661cc70e5955c3a4423e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N1-Acetylspermine LC-ESI-QQ , positive-QTOF	splash10-0ik9-1900000000-99bd1a086e687629194d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N1-Acetylspermine LC-ESI-QQ , positive-QTOF	splash10-0il0-5900000000-340f89e5c24ffe902e34	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N1-Acetylspermine LC-ESI-QQ , positive-QTOF	splash10-001i-9300000000-0ab0b3f7fb3eb674343e	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-Acetylspermine 10V, Positive-QTOF	splash10-0ufs-1590000000-3b92c9c12eeed9205679	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-Acetylspermine 20V, Positive-QTOF	splash10-0zi0-6940000000-dd6796510dad07a3448e	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-Acetylspermine 40V, Positive-QTOF	splash10-0a6u-9600000000-8cb20f3897cf13f35fdf	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-Acetylspermine 10V, Negative-QTOF	splash10-0006-1190000000-fdfc5d534abbe87c4ab3	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-Acetylspermine 20V, Negative-QTOF	splash10-0udl-5390000000-a40765d256460b16ca9d	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-Acetylspermine 40V, Negative-QTOF	splash10-052f-9100000000-2077f0d214e318d0356a	2016-09-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Placenta

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Detected and Quantified	0.02 (0.00-0.08) umol/mmol creatinine	Adult (>18 years old)	Both	Normal	3757213	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	9464484	details
Urine	Detected and Quantified	0.010 +/ 0.006 umol/mmol creatinine	Adult (>18 years old)	Both	Not Available	9464484	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Leukemia	9464484	details
Urine	Detected and Quantified	0.239 +/- 0.123 umol/mmol creatinine	Adult (>18 years old)	Both	Leukemia	9464484	details

Associated Disorders and Diseases

Disease References

Leukemia
Lee SH, Suh JW, Chung BC, Kim SO: Polyamine profiles in the urine of patients with leukemia. Cancer Lett. 1998 Jan 9;122(1-2):1-8. [PubMed:9464484 ]

Associated OMIM IDs

None

External Links

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

VMH ID

N1SPRM

MarkerDB ID

MDB00000306

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

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. [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 ]

Only showing the first 10 proteins. There are 29 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Diamine acetyltransferase 2

General function:: Involved in N-acetyltransferase activity
Specific function:: Enzyme which catalyzes the acetylation of polyamines. Substrate specificity: norspermidine > spermidine = spermine >> N(1)acetylspermine = putrescine.
Gene Name:: SAT2
Uniprot ID:: Q96F10
Molecular weight:: 19154.905

Enzyme Details

2. Diamine acetyltransferase 1

General function:: Involved in N-acetyltransferase activity
Specific function:: Enzyme which catalyzes the acetylation of polyamines. Substrate specificity: norspermidine = spermidine >> spermine > N(1)-acetylspermine > putrescine. This highly regulated enzyme allows a fine attenuation of the intracellular concentration of polyamines. Also involved in the regulation of polyamine transport out of cells. Acts on 1,3-diaminopropane, 1,5-diaminopentane, putrescine, spermidine (forming N(1)- and N(8)-acetylspermidine), spermine, N(1)-acetylspermidine and N(8)-acetylspermidine.
Gene Name:: SAT1
Uniprot ID:: P21673
Molecular weight:: 20023.8

Enzyme Details

3. Peroxisomal N(1)-acetyl-spermine/spermidine oxidase

General function:: Amino acid transport and metabolism
Specific function:: Flavoenzyme which catalyzes the oxidation of N(1)-acetylspermine to spermidine and is thus involved in the polyamine back-conversion. Can also oxidize N(1)-acetylspermidine to putrescine. Substrate specificity: N(1)-acetylspermine = N(1)-acetylspermidine > N(1),N(12)-diacylspermine >> spermine. Does not oxidize spermidine. Plays an important role in the regulation of polyamine intracellular concentration and has the potential to act as a determinant of cellular sensitivity to the antitumor polyamine analogs.
Gene Name:: PAOX
Uniprot ID:: Q6QHF9
Molecular weight:: 55512.64

Reactions

N1-Acetylspermine + Oxygen + Water → Spermidine + Acetamidopropanal + Hydrogen peroxide	details

Enzyme Details

4. Choline dehydrogenase, mitochondrial

General function:: Involved in oxidoreductase activity, acting on CH-OH group of donors
Specific function:: Not Available
Gene Name:: CHDH
Uniprot ID:: Q8NE62
Molecular weight:: 65358.005

Enzyme Details

5. Dimethylglycine dehydrogenase, mitochondrial

General function:: Involved in oxidoreductase activity
Specific function:: Not Available
Gene Name:: DMGDH
Uniprot ID:: Q9UI17
Molecular weight:: 96810.135

Enzyme Details

6. Spermine synthase

General function:: Involved in spermine synthase activity
Specific function:: Catalyzes the production of spermine from spermidine and decarboxylated S-adenosylmethionine (dcSAM).
Gene Name:: SMS
Uniprot ID:: P52788
Molecular weight:: 35278.2

Enzyme Details

7. 4-trimethylaminobutyraldehyde dehydrogenase

General function:: Involved in oxidoreductase activity
Specific function:: Converts gamma-trimethylaminobutyraldehyde into gamma-butyrobetaine. Catalyzes the irreversible oxidation of a broad range of aldehydes to the corresponding acids in an NAD-dependent reaction.
Gene Name:: ALDH9A1
Uniprot ID:: P49189
Molecular weight:: 56291.485

Enzyme Details

8. Gamma-butyrobetaine dioxygenase

General function:: Involved in iron ion binding
Specific function:: Catalyzes the formation of L-carnitine from gamma-butyrobetaine.
Gene Name:: BBOX1
Uniprot ID:: O75936
Molecular weight:: 44714.6

Enzyme Details

9. S-methyl-5'-thioadenosine phosphorylase

General function:: Involved in transferase activity, transferring pentosyl groups
Specific function:: Catalyzes the reversible phosphorylation of S-methyl-5'-thioadenosine (MTA) to adenine and 5-methylthioribose-1-phosphate. Involved in the breakdown of MTA, a major by-product of polyamine biosynthesis. Responsible for the first step in the methionine salvage pathway after MTA has been generated from S-adenosylmethionine. Has broad substrate specificity with 6-aminopurine nucleosides as preferred substrates.
Gene Name:: MTAP
Uniprot ID:: Q13126
Molecular weight:: 31235.76

Enzyme Details

10. S-adenosylmethionine decarboxylase proenzyme

General function:: Involved in adenosylmethionine decarboxylase activity
Specific function:: Not Available
Gene Name:: AMD1
Uniprot ID:: P17707
Molecular weight:: 21301.015

Only showing the first 10 proteins. There are 29 proteins in total.

Show all enzymes and transporters

Showing metabocard for N1-Acetylspermine (HMDB0001186)

MOL for HMDB0001186 (N1-Acetylspermine)

3D MOL for HMDB0001186 (N1-Acetylspermine)

3D SDF for HMDB0001186 (N1-Acetylspermine)

3D-SDF for HMDB0001186 (N1-Acetylspermine)

PDB for HMDB0001186 (N1-Acetylspermine)

3D PDB for HMDB0001186 (N1-Acetylspermine)

SMILES for HMDB0001186 (N1-Acetylspermine)

INCHI for HMDB0001186 (N1-Acetylspermine)

Structure for HMDB0001186 (N1-Acetylspermine)

3D Structure for HMDB0001186 (N1-Acetylspermine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions