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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 05:15:48 UTC

Update Date

2022-03-07 03:17:57 UTC

HMDB ID

HMDB0062644

Secondary Accession Numbers

HMDB62644

Metabolite Identification

Common Name

N(1)-acetylsperminium(3+)

Description

N(1)-acetylsperminium(3+) 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. N(1)-acetylsperminium(3+) is a very strong basic compound (based on its pKa). Trication of N(1)-acetylsperminium(3+) arising from protonation of the one primary and two secondary amino groups; major species at pH 7.3.

Structure

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

HMDB0062644
     RDKit          3D
N(1)-acetylsperminium(3+)
 48 47  0  0  0  0  0  0  0  0999 V2000
    8.3554   -0.0967   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9353   -0.0175    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5473    0.3326    1.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354   -0.2824   -0.7892 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   -0.2155   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180   -0.8274   -1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585   -0.7257   -1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.6684   -0.9523 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.6524    0.9379   -1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1056    0.4933    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874    0.7499   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2732    0.2752    1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6992    0.5099    1.0119 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.3428   -0.7806    0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6885   -0.6633    1.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4929    0.4037    0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6517   -0.0233   -0.4974 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.5150   -0.8147   -1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9771   -0.3760    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7062    0.9246   -0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6110    0.7171    1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882    0.8046   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306   -0.8209    0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -0.2124   -2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338   -1.8870   -1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.3328   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775   -1.1263   -1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    1.0016    0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6633    1.2142   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    0.3850   -2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669    2.0339   -1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820    0.9667    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307   -0.5926    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395    0.1742   -1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299    1.8380   -0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9256    0.8727    2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0619   -0.7693    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0778    1.0723    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    1.0563    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333   -1.5825    1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783   -1.0155   -0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5151   -0.3105    2.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2071   -1.6227    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4647    0.5819    1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9225    1.3505    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8253    0.2345   -1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8187   -1.0427   -0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4846    0.5162   -0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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
  3 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
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 17 48  1  0
M  CHG  3   8   1  13   1  17   1
M  END


  Mrv1652303231706152D          

 17 16  0  0  0  0            999 V2000
    3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  4  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  CHG  3   8   1  13   1  17   1
M  END
> <DATABASE_ID>
HMDB0062644

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)=NCCC[NH2+]CCCC[NH2+]CCC[NH3+]

> <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)/p+3

> <INCHI_KEY>
GUNURVWAJRRUAV-UHFFFAOYSA-Q

> <FORMULA>
C12H31N4O

> <MOLECULAR_WEIGHT>
247.405

> <EXACT_MASS>
247.248140895

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
32.02788658213254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{4-[(3-azaniumylpropyl)azaniumyl]butyl}({3-[(1-hydroxyethylidene)amino]propyl})azanium

> <ALOGPS_LOGP>
-1.94

> <JCHEM_LOGP>
-3.6082820325680927

> <ALOGPS_LOGS>
-6.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.974396447586494

> <JCHEM_PKA_STRONGEST_BASIC>
10.88381194158693

> <JCHEM_POLAR_SURFACE_AREA>
93.45

> <JCHEM_REFRACTIVITY>
106.6463

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(3-ammoniopropyl)ammonio]butyl}({3-[(1-hydroxyethylidene)amino]propyl})azanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062644
     RDKit          3D
N(1)-acetylsperminium(3+)
 48 47  0  0  0  0  0  0  0  0999 V2000
    8.3554   -0.0967   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9353   -0.0175    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5473    0.3326    1.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354   -0.2824   -0.7892 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   -0.2155   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180   -0.8274   -1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585   -0.7257   -1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.6684   -0.9523 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.6524    0.9379   -1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1056    0.4933    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874    0.7499   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2732    0.2752    1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6992    0.5099    1.0119 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.3428   -0.7806    0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6885   -0.6633    1.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4929    0.4037    0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6517   -0.0233   -0.4974 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.5150   -0.8147   -1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9771   -0.3760    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7062    0.9246   -0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6110    0.7171    1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882    0.8046   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306   -0.8209    0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -0.2124   -2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338   -1.8870   -1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.3328   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775   -1.1263   -1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    1.0016    0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6633    1.2142   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    0.3850   -2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669    2.0339   -1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820    0.9667    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307   -0.5926    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395    0.1742   -1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299    1.8380   -0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9256    0.8727    2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0619   -0.7693    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0778    1.0723    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    1.0563    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333   -1.5825    1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783   -1.0155   -0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5151   -0.3105    2.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2071   -1.6227    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4647    0.5819    1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9225    1.3505    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8253    0.2345   -1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8187   -1.0427   -0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4846    0.5162   -0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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
  3 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
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 17 48  1  0
M  CHG  3   8   1  13   1  17   1
M  END

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  C   UNK     0       6.215   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.549   7.438   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.549   8.978   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       8.883   6.668   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      14.217   6.668   0.000  0.00  0.00           N+1
HETATM    9  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      20.886   7.438   0.000  0.00  0.00           N+1
HETATM   14  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      26.220   7.438   0.000  0.00  0.00           N+1
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0062644
HETATM    1  C1  UNL     1       8.355  -0.097  -0.314  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.935  -0.018   0.083  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.547   0.333   1.363  1.00  0.00           O  
HETATM    4  N1  UNL     1       6.035  -0.282  -0.789  1.00  0.00           N  
HETATM    5  C3  UNL     1       4.650  -0.215  -0.439  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.818  -0.827  -1.574  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.358  -0.726  -1.141  1.00  0.00           C  
HETATM    8  N2  UNL     1       2.070   0.668  -0.952  1.00  0.00           N1+
HETATM    9  C6  UNL     1       0.652   0.938  -1.175  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.106   0.493   0.052  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.587   0.750  -0.123  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.273   0.275   1.153  1.00  0.00           C  
HETATM   13  N3  UNL     1      -3.699   0.510   1.012  1.00  0.00           N1+
HETATM   14  C10 UNL     1      -4.343  -0.781   0.919  1.00  0.00           C  
HETATM   15  C11 UNL     1      -5.689  -0.663   1.612  1.00  0.00           C  
HETATM   16  C12 UNL     1      -6.493   0.404   0.897  1.00  0.00           C  
HETATM   17  N4  UNL     1      -6.652  -0.023  -0.497  1.00  0.00           N1+
HETATM   18  H1  UNL     1       8.515  -0.815  -1.158  1.00  0.00           H  
HETATM   19  H2  UNL     1       8.977  -0.376   0.564  1.00  0.00           H  
HETATM   20  H3  UNL     1       8.706   0.925  -0.619  1.00  0.00           H  
HETATM   21  H4  UNL     1       5.611   0.717   1.526  1.00  0.00           H  
HETATM   22  H5  UNL     1       4.288   0.805  -0.201  1.00  0.00           H  
HETATM   23  H6  UNL     1       4.431  -0.821   0.489  1.00  0.00           H  
HETATM   24  H7  UNL     1       3.921  -0.212  -2.483  1.00  0.00           H  
HETATM   25  H8  UNL     1       4.034  -1.887  -1.700  1.00  0.00           H  
HETATM   26  H9  UNL     1       2.263  -1.333  -0.230  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.678  -1.126  -1.908  1.00  0.00           H  
HETATM   28  H11 UNL     1       2.270   1.002   0.018  1.00  0.00           H  
HETATM   29  H12 UNL     1       2.663   1.214  -1.614  1.00  0.00           H  
HETATM   30  H13 UNL     1       0.263   0.385  -2.049  1.00  0.00           H  
HETATM   31  H14 UNL     1       0.567   2.034  -1.316  1.00  0.00           H  
HETATM   32  H15 UNL     1       0.282   0.967   0.972  1.00  0.00           H  
HETATM   33  H16 UNL     1       0.031  -0.593   0.167  1.00  0.00           H  
HETATM   34  H17 UNL     1      -1.939   0.174  -1.002  1.00  0.00           H  
HETATM   35  H18 UNL     1      -1.730   1.838  -0.238  1.00  0.00           H  
HETATM   36  H19 UNL     1      -1.926   0.873   2.020  1.00  0.00           H  
HETATM   37  H20 UNL     1      -2.062  -0.769   1.374  1.00  0.00           H  
HETATM   38  H21 UNL     1      -4.078   1.072   1.817  1.00  0.00           H  
HETATM   39  H22 UNL     1      -3.897   1.056   0.161  1.00  0.00           H  
HETATM   40  H23 UNL     1      -3.733  -1.583   1.382  1.00  0.00           H  
HETATM   41  H24 UNL     1      -4.478  -1.015  -0.154  1.00  0.00           H  
HETATM   42  H25 UNL     1      -5.515  -0.310   2.650  1.00  0.00           H  
HETATM   43  H26 UNL     1      -6.207  -1.623   1.658  1.00  0.00           H  
HETATM   44  H27 UNL     1      -7.465   0.582   1.379  1.00  0.00           H  
HETATM   45  H28 UNL     1      -5.923   1.350   0.881  1.00  0.00           H  
HETATM   46  H29 UNL     1      -5.825   0.235  -1.074  1.00  0.00           H  
HETATM   47  H30 UNL     1      -6.819  -1.043  -0.548  1.00  0.00           H  
HETATM   48  H31 UNL     1      -7.485   0.516  -0.850  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    4    4
CONECT    3   21
CONECT    4    5
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8   26   27
CONECT    8    9   28   29
CONECT    9   10   30   31
CONECT   10   11   32   33
CONECT   11   12   34   35
CONECT   12   13   36   37
CONECT   13   14   38   39
CONECT   14   15   40   41
CONECT   15   16   42   43
CONECT   16   17   44   45
CONECT   17   46   47   48
END

HMDB0062644
     RDKit          3D
N(1)-acetylsperminium(3+)
 48 47  0  0  0  0  0  0  0  0999 V2000
    8.3554   -0.0967   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9353   -0.0175    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5473    0.3326    1.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354   -0.2824   -0.7892 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   -0.2155   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180   -0.8274   -1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585   -0.7257   -1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.6684   -0.9523 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.6524    0.9379   -1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1056    0.4933    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874    0.7499   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2732    0.2752    1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6992    0.5099    1.0119 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.3428   -0.7806    0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6885   -0.6633    1.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4929    0.4037    0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6517   -0.0233   -0.4974 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.5150   -0.8147   -1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9771   -0.3760    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7062    0.9246   -0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6110    0.7171    1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882    0.8046   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306   -0.8209    0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -0.2124   -2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338   -1.8870   -1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.3328   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775   -1.1263   -1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    1.0016    0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6633    1.2142   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    0.3850   -2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669    2.0339   -1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820    0.9667    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307   -0.5926    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395    0.1742   -1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299    1.8380   -0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9256    0.8727    2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0619   -0.7693    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0778    1.0723    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    1.0563    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333   -1.5825    1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783   -1.0155   -0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5151   -0.3105    2.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2071   -1.6227    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4647    0.5819    1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9225    1.3505    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8253    0.2345   -1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8187   -1.0427   -0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4846    0.5162   -0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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
  3 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
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 17 48  1  0
M  CHG  3   8   1  13   1  17   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N(1)-Acetylspermine	ChEBI
N(1)-Acetylsperminium trication	ChEBI

Chemical Formula

C₁₂H₃₁N₄O

Average Molecular Weight

247.405

Monoisotopic Molecular Weight

247.248140895

IUPAC Name

{4-[(3-azaniumylpropyl)azaniumyl]butyl}({3-[(1-hydroxyethylidene)amino]propyl})azanium

Traditional Name

{4-[(3-ammoniopropyl)ammonio]butyl}({3-[(1-hydroxyethylidene)amino]propyl})azanium

CAS Registry Number

Not Available

SMILES

CC(O)=NCCC[NH2+]CCCC[NH2+]CCC[NH3+]

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)/p+3

InChI Key

GUNURVWAJRRUAV-UHFFFAOYSA-Q

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
Organopnictogen compound
Organic oxygen compound
Amine
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic cation
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

ammonium ion (CHEBI:58101 )
organic cation (CHEBI:58101 )

Ontology

Not Available

Exogenous (HMDB: HMDB0062644)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	4.9e-05 g/l	ALOGPS
LogP	-2.04	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.9	ALOGPS
logP	-3.6	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	4.97	ChemAxon
pKa (Strongest Basic)	10.88	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	93.45 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	106.65 m³·mol⁻¹	ChemAxon
Polarizability	32.03 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
DeepCCS	[M+H]+	147.831	30932474
DeepCCS	[M-H]-	145.473	30932474
DeepCCS	[M-2H]-	179.494	30932474
DeepCCS	[M+Na]+	155.242	30932474
AllCCS	[M+H]+	156.2	32859911
AllCCS	[M+H-H2O]+	153.4	32859911
AllCCS	[M+NH4]+	158.9	32859911
AllCCS	[M+Na]+	159.6	32859911
AllCCS	[M-H]-	165.0	32859911
AllCCS	[M+Na-2H]-	165.5	32859911
AllCCS	[M+HCOO]-	166.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.11 minutes	32390414
Predicted by Siyang on May 30, 2022	8.5156 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.19 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	309.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	196.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	101.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	51.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	239.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	244.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	995.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	542.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	44.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	580.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	193.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	202.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1024.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	748.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	283.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N(1)-acetylsperminium(3+)	CC(O)=NCCC[NH2+]CCCC[NH2+]CCC[NH3+]	3596.6	Standard polar	33892256
N(1)-acetylsperminium(3+)	CC(O)=NCCC[NH2+]CCCC[NH2+]CCC[NH3+]	2063.5	Standard non polar	33892256
N(1)-acetylsperminium(3+)	CC(O)=NCCC[NH2+]CCCC[NH2+]CCC[NH3+]	2115.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N(1)-acetylsperminium(3+),1TMS,isomer #1	CC(=NCCC[NH2+]CCCC[NH2+]CCC[NH3+])O[Si](C)(C)C	2278.6	Semi standard non polar	33892256
N(1)-acetylsperminium(3+),1TMS,isomer #2	CC(O)=NCCC[NH+](CCCC[NH2+]CCC[NH3+])[Si](C)(C)C	2359.0	Semi standard non polar	33892256
N(1)-acetylsperminium(3+),1TMS,isomer #3	CC(O)=NCCC[NH2+]CCCC[NH+](CCC[NH3+])[Si](C)(C)C	2343.9	Semi standard non polar	33892256
N(1)-acetylsperminium(3+),2TMS,isomer #1	CC(=NCCC[NH+](CCCC[NH2+]CCC[NH3+])[Si](C)(C)C)O[Si](C)(C)C	2451.4	Semi standard non polar	33892256
N(1)-acetylsperminium(3+),2TMS,isomer #1	CC(=NCCC[NH+](CCCC[NH2+]CCC[NH3+])[Si](C)(C)C)O[Si](C)(C)C	2272.9	Standard non polar	33892256
N(1)-acetylsperminium(3+),2TMS,isomer #1	CC(=NCCC[NH+](CCCC[NH2+]CCC[NH3+])[Si](C)(C)C)O[Si](C)(C)C	2640.6	Standard polar	33892256
N(1)-acetylsperminium(3+),2TMS,isomer #2	CC(=NCCC[NH2+]CCCC[NH+](CCC[NH3+])[Si](C)(C)C)O[Si](C)(C)C	2423.6	Semi standard non polar	33892256
N(1)-acetylsperminium(3+),2TMS,isomer #2	CC(=NCCC[NH2+]CCCC[NH+](CCC[NH3+])[Si](C)(C)C)O[Si](C)(C)C	2270.3	Standard non polar	33892256
N(1)-acetylsperminium(3+),2TMS,isomer #2	CC(=NCCC[NH2+]CCCC[NH+](CCC[NH3+])[Si](C)(C)C)O[Si](C)(C)C	2641.0	Standard polar	33892256
N(1)-acetylsperminium(3+),2TMS,isomer #3	CC(O)=NCCC[NH+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C)[Si](C)(C)C	2483.3	Semi standard non polar	33892256
N(1)-acetylsperminium(3+),2TMS,isomer #3	CC(O)=NCCC[NH+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C)[Si](C)(C)C	2382.9	Standard non polar	33892256
N(1)-acetylsperminium(3+),2TMS,isomer #3	CC(O)=NCCC[NH+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C)[Si](C)(C)C	3030.8	Standard polar	33892256
N(1)-acetylsperminium(3+),2TMS,isomer #4	CC(O)=NCCC[N+](CCCC[NH2+]CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C	2578.7	Semi standard non polar	33892256
N(1)-acetylsperminium(3+),2TMS,isomer #4	CC(O)=NCCC[N+](CCCC[NH2+]CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C	2387.9	Standard non polar	33892256
N(1)-acetylsperminium(3+),2TMS,isomer #4	CC(O)=NCCC[N+](CCCC[NH2+]CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C	3195.9	Standard polar	33892256
N(1)-acetylsperminium(3+),2TMS,isomer #5	CC(O)=NCCC[NH2+]CCCC[N+](CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C	2578.8	Semi standard non polar	33892256
N(1)-acetylsperminium(3+),2TMS,isomer #5	CC(O)=NCCC[NH2+]CCCC[N+](CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C	2383.1	Standard non polar	33892256
N(1)-acetylsperminium(3+),2TMS,isomer #5	CC(O)=NCCC[NH2+]CCCC[N+](CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C	3174.2	Standard polar	33892256
N(1)-acetylsperminium(3+),3TMS,isomer #1	CC(=NCCC[NH+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2526.8	Semi standard non polar	33892256
N(1)-acetylsperminium(3+),3TMS,isomer #1	CC(=NCCC[NH+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2429.1	Standard non polar	33892256
N(1)-acetylsperminium(3+),3TMS,isomer #1	CC(=NCCC[NH+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2625.4	Standard polar	33892256
N(1)-acetylsperminium(3+),3TMS,isomer #2	CC(=NCCC[N+](CCCC[NH2+]CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2639.1	Semi standard non polar	33892256
N(1)-acetylsperminium(3+),3TMS,isomer #2	CC(=NCCC[N+](CCCC[NH2+]CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2477.0	Standard non polar	33892256
N(1)-acetylsperminium(3+),3TMS,isomer #2	CC(=NCCC[N+](CCCC[NH2+]CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2812.7	Standard polar	33892256
N(1)-acetylsperminium(3+),3TMS,isomer #3	CC(=NCCC[NH2+]CCCC[N+](CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2603.5	Semi standard non polar	33892256
N(1)-acetylsperminium(3+),3TMS,isomer #3	CC(=NCCC[NH2+]CCCC[N+](CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2470.4	Standard non polar	33892256
N(1)-acetylsperminium(3+),3TMS,isomer #3	CC(=NCCC[NH2+]CCCC[N+](CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2784.5	Standard polar	33892256
N(1)-acetylsperminium(3+),3TMS,isomer #4	CC(O)=NCCC[N+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C	2719.6	Semi standard non polar	33892256
N(1)-acetylsperminium(3+),3TMS,isomer #4	CC(O)=NCCC[N+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C	2578.7	Standard non polar	33892256
N(1)-acetylsperminium(3+),3TMS,isomer #4	CC(O)=NCCC[N+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C	3141.2	Standard polar	33892256
N(1)-acetylsperminium(3+),3TMS,isomer #5	CC(O)=NCCC[NH+](CCCC[N+](CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2719.0	Semi standard non polar	33892256
N(1)-acetylsperminium(3+),3TMS,isomer #5	CC(O)=NCCC[NH+](CCCC[N+](CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2575.2	Standard non polar	33892256
N(1)-acetylsperminium(3+),3TMS,isomer #5	CC(O)=NCCC[NH+](CCCC[N+](CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3127.6	Standard polar	33892256
N(1)-acetylsperminium(3+),4TMS,isomer #1	CC(=NCCC[N+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2733.7	Semi standard non polar	33892256
N(1)-acetylsperminium(3+),4TMS,isomer #1	CC(=NCCC[N+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2621.9	Standard non polar	33892256
N(1)-acetylsperminium(3+),4TMS,isomer #1	CC(=NCCC[N+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2809.7	Standard polar	33892256
N(1)-acetylsperminium(3+),4TMS,isomer #2	CC(=NCCC[NH+](CCCC[N+](CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2707.1	Semi standard non polar	33892256
N(1)-acetylsperminium(3+),4TMS,isomer #2	CC(=NCCC[NH+](CCCC[N+](CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2616.0	Standard non polar	33892256
N(1)-acetylsperminium(3+),4TMS,isomer #2	CC(=NCCC[NH+](CCCC[N+](CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2783.3	Standard polar	33892256
N(1)-acetylsperminium(3+),4TMS,isomer #3	CC(O)=NCCC[N+](CCCC[N+](CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C	2952.0	Semi standard non polar	33892256
N(1)-acetylsperminium(3+),4TMS,isomer #3	CC(O)=NCCC[N+](CCCC[N+](CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C	2790.0	Standard non polar	33892256
N(1)-acetylsperminium(3+),4TMS,isomer #3	CC(O)=NCCC[N+](CCCC[N+](CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C	3251.7	Standard polar	33892256
N(1)-acetylsperminium(3+),5TMS,isomer #1	CC(=NCCC[N+](CCCC[N+](CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2901.9	Semi standard non polar	33892256
N(1)-acetylsperminium(3+),5TMS,isomer #1	CC(=NCCC[N+](CCCC[N+](CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2816.6	Standard non polar	33892256
N(1)-acetylsperminium(3+),5TMS,isomer #1	CC(=NCCC[N+](CCCC[N+](CCC[NH3+])([Si](C)(C)C)[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2977.2	Standard polar	33892256
N(1)-acetylsperminium(3+),1TBDMS,isomer #1	CC(=NCCC[NH2+]CCCC[NH2+]CCC[NH3+])O[Si](C)(C)C(C)(C)C	2471.0	Semi standard non polar	33892256
N(1)-acetylsperminium(3+),1TBDMS,isomer #2	CC(O)=NCCC[NH+](CCCC[NH2+]CCC[NH3+])[Si](C)(C)C(C)(C)C	2554.7	Semi standard non polar	33892256
N(1)-acetylsperminium(3+),1TBDMS,isomer #3	CC(O)=NCCC[NH2+]CCCC[NH+](CCC[NH3+])[Si](C)(C)C(C)(C)C	2548.7	Semi standard non polar	33892256
N(1)-acetylsperminium(3+),2TBDMS,isomer #1	CC(=NCCC[NH+](CCCC[NH2+]CCC[NH3+])[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2858.8	Semi standard non polar	33892256
N(1)-acetylsperminium(3+),2TBDMS,isomer #1	CC(=NCCC[NH+](CCCC[NH2+]CCC[NH3+])[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2645.3	Standard non polar	33892256
N(1)-acetylsperminium(3+),2TBDMS,isomer #1	CC(=NCCC[NH+](CCCC[NH2+]CCC[NH3+])[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2744.6	Standard polar	33892256
N(1)-acetylsperminium(3+),2TBDMS,isomer #2	CC(=NCCC[NH2+]CCCC[NH+](CCC[NH3+])[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2852.6	Semi standard non polar	33892256
N(1)-acetylsperminium(3+),2TBDMS,isomer #2	CC(=NCCC[NH2+]CCCC[NH+](CCC[NH3+])[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2645.7	Standard non polar	33892256
N(1)-acetylsperminium(3+),2TBDMS,isomer #2	CC(=NCCC[NH2+]CCCC[NH+](CCC[NH3+])[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2748.5	Standard polar	33892256
N(1)-acetylsperminium(3+),2TBDMS,isomer #3	CC(O)=NCCC[NH+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2941.4	Semi standard non polar	33892256
N(1)-acetylsperminium(3+),2TBDMS,isomer #3	CC(O)=NCCC[NH+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2813.8	Standard non polar	33892256
N(1)-acetylsperminium(3+),2TBDMS,isomer #3	CC(O)=NCCC[NH+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3115.9	Standard polar	33892256
N(1)-acetylsperminium(3+),2TBDMS,isomer #4	CC(O)=NCCC[N+](CCCC[NH2+]CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2972.9	Semi standard non polar	33892256
N(1)-acetylsperminium(3+),2TBDMS,isomer #4	CC(O)=NCCC[N+](CCCC[NH2+]CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2849.0	Standard non polar	33892256
N(1)-acetylsperminium(3+),2TBDMS,isomer #4	CC(O)=NCCC[N+](CCCC[NH2+]CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3376.6	Standard polar	33892256
N(1)-acetylsperminium(3+),2TBDMS,isomer #5	CC(O)=NCCC[NH2+]CCCC[N+](CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2968.3	Semi standard non polar	33892256
N(1)-acetylsperminium(3+),2TBDMS,isomer #5	CC(O)=NCCC[NH2+]CCCC[N+](CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2843.3	Standard non polar	33892256
N(1)-acetylsperminium(3+),2TBDMS,isomer #5	CC(O)=NCCC[NH2+]CCCC[N+](CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3353.4	Standard polar	33892256
N(1)-acetylsperminium(3+),3TBDMS,isomer #1	CC(=NCCC[NH+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3164.2	Semi standard non polar	33892256
N(1)-acetylsperminium(3+),3TBDMS,isomer #1	CC(=NCCC[NH+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2924.8	Standard non polar	33892256
N(1)-acetylsperminium(3+),3TBDMS,isomer #1	CC(=NCCC[NH+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2847.5	Standard polar	33892256
N(1)-acetylsperminium(3+),3TBDMS,isomer #2	CC(=NCCC[N+](CCCC[NH2+]CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3228.8	Semi standard non polar	33892256
N(1)-acetylsperminium(3+),3TBDMS,isomer #2	CC(=NCCC[N+](CCCC[NH2+]CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3058.0	Standard non polar	33892256
N(1)-acetylsperminium(3+),3TBDMS,isomer #2	CC(=NCCC[N+](CCCC[NH2+]CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3122.1	Standard polar	33892256
N(1)-acetylsperminium(3+),3TBDMS,isomer #3	CC(=NCCC[NH2+]CCCC[N+](CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3206.3	Semi standard non polar	33892256
N(1)-acetylsperminium(3+),3TBDMS,isomer #3	CC(=NCCC[NH2+]CCCC[N+](CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3052.6	Standard non polar	33892256
N(1)-acetylsperminium(3+),3TBDMS,isomer #3	CC(=NCCC[NH2+]CCCC[N+](CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3104.1	Standard polar	33892256
N(1)-acetylsperminium(3+),3TBDMS,isomer #4	CC(O)=NCCC[N+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C(C)(C)C)([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3323.2	Semi standard non polar	33892256
N(1)-acetylsperminium(3+),3TBDMS,isomer #4	CC(O)=NCCC[N+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C(C)(C)C)([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3255.7	Standard non polar	33892256
N(1)-acetylsperminium(3+),3TBDMS,isomer #4	CC(O)=NCCC[N+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C(C)(C)C)([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3419.8	Standard polar	33892256
N(1)-acetylsperminium(3+),3TBDMS,isomer #5	CC(O)=NCCC[NH+](CCCC[N+](CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3310.0	Semi standard non polar	33892256
N(1)-acetylsperminium(3+),3TBDMS,isomer #5	CC(O)=NCCC[NH+](CCCC[N+](CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3250.2	Standard non polar	33892256
N(1)-acetylsperminium(3+),3TBDMS,isomer #5	CC(O)=NCCC[NH+](CCCC[N+](CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3407.9	Standard polar	33892256
N(1)-acetylsperminium(3+),4TBDMS,isomer #1	CC(=NCCC[N+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C(C)(C)C)([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3535.0	Semi standard non polar	33892256
N(1)-acetylsperminium(3+),4TBDMS,isomer #1	CC(=NCCC[N+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C(C)(C)C)([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3339.8	Standard non polar	33892256
N(1)-acetylsperminium(3+),4TBDMS,isomer #1	CC(=NCCC[N+](CCCC[NH+](CCC[NH3+])[Si](C)(C)C(C)(C)C)([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3245.1	Standard polar	33892256
N(1)-acetylsperminium(3+),4TBDMS,isomer #2	CC(=NCCC[NH+](CCCC[N+](CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3509.1	Semi standard non polar	33892256
N(1)-acetylsperminium(3+),4TBDMS,isomer #2	CC(=NCCC[NH+](CCCC[N+](CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3335.8	Standard non polar	33892256
N(1)-acetylsperminium(3+),4TBDMS,isomer #2	CC(=NCCC[NH+](CCCC[N+](CCC[NH3+])([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3224.9	Standard polar	33892256
N(1)-acetylsperminium(3+),4TBDMS,isomer #3	CC(O)=NCCC[N+](CCCC[N+](CCC[NH3+])([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	3669.3	Semi standard non polar	33892256
N(1)-acetylsperminium(3+),4TBDMS,isomer #3	CC(O)=NCCC[N+](CCCC[N+](CCC[NH3+])([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	3736.2	Standard non polar	33892256
N(1)-acetylsperminium(3+),4TBDMS,isomer #3	CC(O)=NCCC[N+](CCCC[N+](CCC[NH3+])([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	3701.9	Standard polar	33892256
N(1)-acetylsperminium(3+),5TBDMS,isomer #1	CC(=NCCC[N+](CCCC[N+](CCC[NH3+])([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)O[Si](C)(C)C(C)(C)C	3845.0	Semi standard non polar	33892256
N(1)-acetylsperminium(3+),5TBDMS,isomer #1	CC(=NCCC[N+](CCCC[N+](CCC[NH3+])([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)O[Si](C)(C)C(C)(C)C	3755.3	Standard non polar	33892256
N(1)-acetylsperminium(3+),5TBDMS,isomer #1	CC(=NCCC[N+](CCCC[N+](CCC[NH3+])([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)O[Si](C)(C)C(C)(C)C	3606.9	Standard polar	33892256

Spectra

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

N1-ACETYLSPERMINE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25201943

PDB ID

Not Available

ChEBI ID

58101

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for N(1)-acetylsperminium(3+) (HMDB0062644)

MOL for HMDB0062644 (N(1)-acetylsperminium(3+))

3D MOL for HMDB0062644 (N(1)-acetylsperminium(3+))

3D SDF for HMDB0062644 (N(1)-acetylsperminium(3+))

3D-SDF for HMDB0062644 (N(1)-acetylsperminium(3+))

PDB for HMDB0062644 (N(1)-acetylsperminium(3+))

3D PDB for HMDB0062644 (N(1)-acetylsperminium(3+))

SMILES for HMDB0062644 (N(1)-acetylsperminium(3+))

INCHI for HMDB0062644 (N(1)-acetylsperminium(3+))

Structure for HMDB0062644 (N(1)-acetylsperminium(3+))

3D Structure for HMDB0062644 (N(1)-acetylsperminium(3+))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

NMR Spectra