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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:41:35 UTC

Update Date

2022-03-07 02:52:52 UTC

HMDB ID

HMDB0031202

Secondary Accession Numbers

HMDB31202

Metabolite Identification

Common Name

Solamine

Description

Solamine belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen. Solamine has been detected, but not quantified in, fruits and potatos (Solanum tuberosum). This could make solamine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Solamine.

Structure

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

HMDB0031202
     RDKit          3D
Solamine
 44 43  0  0  0  0  0  0  0  0999 V2000
   -5.9376    0.4619    0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6832   -0.0913    0.4324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8105   -1.5044    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2251    0.6086   -0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121    0.0409   -1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9088    0.1760   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095   -0.4358   -0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3515   -0.3126    0.5058 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568    1.0237    0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313    1.4546   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247    0.5464   -0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8509    0.5646    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122   -0.3531    0.3267 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925   -1.7269    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2197   -0.0067    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7653   -0.2998    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1719    1.3730    0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8225    0.7314    1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8662   -1.7235   -0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1453   -1.9778   -0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7552   -2.0317    1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9808    0.5410   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0676    1.6922   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699   -0.9333   -1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769    0.7791   -2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739   -0.3315    0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788    1.2288    0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777    0.0268   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061   -1.5245   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0672   -1.0294    0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    1.7564    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468    1.1379    1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423    1.5783   -1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    2.4597   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4852    0.9435   -1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541   -0.5125   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432    0.3021    1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177    1.6182    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5257   -2.3265    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660   -2.0359    1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0634   -2.0633   -0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3723    0.9929    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8555   -0.0599   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6159   -0.7578    1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  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
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
M  END

  Mrv0541 05061305482D          

 15 14  0  0  0  0            999 V2000
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 C   0  0  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
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  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
    9.0454    3.5724    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
    6.9020    3.9849    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
    9.7599    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14 11  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031202

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)CCCCNCCCCN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H29N3/c1-14(2)11-7-5-9-13-10-6-8-12-15(3)4/h13H,5-12H2,1-4H3

> <INCHI_KEY>
QUMHDXJIDPCZCB-UHFFFAOYSA-N

> <FORMULA>
C12H29N3

> <MOLECULAR_WEIGHT>
215.3788

> <EXACT_MASS>
215.236147943

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.018196850926945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-{[4-(dimethylamino)butyl]amino}butyl)dimethylamine

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
0.9990553930000008

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
10.832315557590798

> <JCHEM_POLAR_SURFACE_AREA>
18.509999999999998

> <JCHEM_REFRACTIVITY>
69.75160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-{[4-(dimethylamino)butyl]amino}butyl)dimethylamine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0031202
     RDKit          3D
Solamine
 44 43  0  0  0  0  0  0  0  0999 V2000
   -5.9376    0.4619    0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6832   -0.0913    0.4324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8105   -1.5044    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2251    0.6086   -0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121    0.0409   -1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9088    0.1760   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095   -0.4358   -0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3515   -0.3126    0.5058 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568    1.0237    0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313    1.4546   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247    0.5464   -0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8509    0.5646    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122   -0.3531    0.3267 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925   -1.7269    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2197   -0.0067    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7653   -0.2998    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1719    1.3730    0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8225    0.7314    1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8662   -1.7235   -0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1453   -1.9778   -0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7552   -2.0317    1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9808    0.5410   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0676    1.6922   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699   -0.9333   -1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769    0.7791   -2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739   -0.3315    0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788    1.2288    0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777    0.0268   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061   -1.5245   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0672   -1.0294    0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    1.7564    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468    1.1379    1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423    1.5783   -1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    2.4597   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4852    0.9435   -1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541   -0.5125   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432    0.3021    1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177    1.6182    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5257   -2.3265    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660   -2.0359    1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0634   -2.0633   -0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3723    0.9929    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8555   -0.0599   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6159   -0.7578    1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  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
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.550   5.128   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.221   7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.887   5.128   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      18.218   7.438   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      11.550   6.668   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      24.887   6.668   0.000  0.00  0.00           N+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   15                                                            
CONECT    5    7    9                                                       
CONECT    6    8   10                                                       
CONECT    7    5   11                                                       
CONECT    8    6   12                                                       
CONECT    9    5   13                                                       
CONECT   10    6   13                                                       
CONECT   11    7   14                                                       
CONECT   12    8   15                                                       
CONECT   13    9   10                                                       
CONECT   14    1    2   11                                                  
CONECT   15    3    4   12                                                  
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0031202
HETATM    1  C1  UNL     1      -5.938   0.462   0.874  1.00  0.00           C  
HETATM    2  N1  UNL     1      -4.683  -0.091   0.432  1.00  0.00           N  
HETATM    3  C2  UNL     1      -4.811  -1.504   0.287  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.225   0.609  -0.729  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.912   0.041  -1.244  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.909   0.176  -0.114  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.610  -0.436  -0.537  1.00  0.00           C  
HETATM    8  N2  UNL     1       0.351  -0.313   0.506  1.00  0.00           N  
HETATM    9  C7  UNL     1       0.857   1.024   0.715  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.731   1.455  -0.453  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.925   0.546  -0.626  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.851   0.565   0.580  1.00  0.00           C  
HETATM   13  N3  UNL     1       4.912  -0.353   0.327  1.00  0.00           N  
HETATM   14  C11 UNL     1       4.593  -1.727   0.317  1.00  0.00           C  
HETATM   15  C12 UNL     1       6.220  -0.007   0.686  1.00  0.00           C  
HETATM   16  H1  UNL     1      -6.765  -0.300   0.813  1.00  0.00           H  
HETATM   17  H2  UNL     1      -6.172   1.373   0.334  1.00  0.00           H  
HETATM   18  H3  UNL     1      -5.822   0.731   1.970  1.00  0.00           H  
HETATM   19  H4  UNL     1      -5.866  -1.724  -0.048  1.00  0.00           H  
HETATM   20  H5  UNL     1      -4.145  -1.978  -0.451  1.00  0.00           H  
HETATM   21  H6  UNL     1      -4.755  -2.032   1.283  1.00  0.00           H  
HETATM   22  H7  UNL     1      -4.981   0.541  -1.521  1.00  0.00           H  
HETATM   23  H8  UNL     1      -4.068   1.692  -0.497  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.970  -0.933  -1.701  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.577   0.779  -2.040  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.274  -0.332   0.812  1.00  0.00           H  
HETATM   27  H12 UNL     1      -1.779   1.229   0.149  1.00  0.00           H  
HETATM   28  H13 UNL     1      -0.178   0.027  -1.448  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.806  -1.524  -0.729  1.00  0.00           H  
HETATM   30  H15 UNL     1       1.067  -1.029   0.419  1.00  0.00           H  
HETATM   31  H16 UNL     1       0.031   1.756   0.759  1.00  0.00           H  
HETATM   32  H17 UNL     1       1.447   1.138   1.634  1.00  0.00           H  
HETATM   33  H18 UNL     1       1.142   1.578  -1.379  1.00  0.00           H  
HETATM   34  H19 UNL     1       2.119   2.460  -0.180  1.00  0.00           H  
HETATM   35  H20 UNL     1       3.485   0.944  -1.515  1.00  0.00           H  
HETATM   36  H21 UNL     1       2.654  -0.513  -0.789  1.00  0.00           H  
HETATM   37  H22 UNL     1       3.243   0.302   1.466  1.00  0.00           H  
HETATM   38  H23 UNL     1       4.218   1.618   0.638  1.00  0.00           H  
HETATM   39  H24 UNL     1       5.526  -2.327   0.379  1.00  0.00           H  
HETATM   40  H25 UNL     1       3.966  -2.036   1.203  1.00  0.00           H  
HETATM   41  H26 UNL     1       4.063  -2.063  -0.593  1.00  0.00           H  
HETATM   42  H27 UNL     1       6.372   0.993   1.094  1.00  0.00           H  
HETATM   43  H28 UNL     1       6.856  -0.060  -0.255  1.00  0.00           H  
HETATM   44  H29 UNL     1       6.616  -0.758   1.421  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    4
CONECT    3   19   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8   28   29
CONECT    8    9   30
CONECT    9   10   31   32
CONECT   10   11   33   34
CONECT   11   12   35   36
CONECT   12   13   37   38
CONECT   13   14   15
CONECT   14   39   40   41
CONECT   15   42   43   44
END

HMDB0031202
     RDKit          3D
Solamine
 44 43  0  0  0  0  0  0  0  0999 V2000
   -5.9376    0.4619    0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6832   -0.0913    0.4324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8105   -1.5044    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2251    0.6086   -0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121    0.0409   -1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9088    0.1760   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095   -0.4358   -0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3515   -0.3126    0.5058 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568    1.0237    0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313    1.4546   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247    0.5464   -0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8509    0.5646    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122   -0.3531    0.3267 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925   -1.7269    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2197   -0.0067    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7653   -0.2998    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1719    1.3730    0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8225    0.7314    1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8662   -1.7235   -0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1453   -1.9778   -0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7552   -2.0317    1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9808    0.5410   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0676    1.6922   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699   -0.9333   -1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769    0.7791   -2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739   -0.3315    0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788    1.2288    0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777    0.0268   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061   -1.5245   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0672   -1.0294    0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    1.7564    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468    1.1379    1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423    1.5783   -1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    2.4597   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4852    0.9435   -1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541   -0.5125   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432    0.3021    1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177    1.6182    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5257   -2.3265    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660   -2.0359    1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0634   -2.0633   -0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3723    0.9929    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8555   -0.0599   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6159   -0.7578    1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  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
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4,4'-Bis(dimethylamino)dibutylamine, 8ci	HMDB
N'-[4-(dimethylamino)butyl]-N,N-dimethyl-1,4-butanediamine, 9ci	HMDB

Chemical Formula

C₁₂H₂₉N₃

Average Molecular Weight

215.3788

Monoisotopic Molecular Weight

215.236147943

IUPAC Name

(4-{[4-(dimethylamino)butyl]amino}butyl)dimethylamine

Traditional Name

(4-{[4-(dimethylamino)butyl]amino}butyl)dimethylamine

CAS Registry Number

17232-87-0

SMILES

CN(C)CCCCNCCCCN(C)C

InChI Identifier

InChI=1S/C12H29N3/c1-14(2)11-7-5-9-13-10-6-8-12-15(3)4/h13H,5-12H2,1-4H3

InChI Key

QUMHDXJIDPCZCB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Trialkylamines

Alternative Parents

Substituents

Tertiary aliphatic amine
Secondary amine
Secondary aliphatic amine
Organopnictogen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031202)
Cytoplasm (HMDB: HMDB0031202)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031202)

Source

Endogenous

Endogenous (HMDB: HMDB0031202)

Plant

Plant (HMDB: HMDB0031202)

Exogenous

Food

Food (HMDB: HMDB0031202)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0031202)

Process

Not Available

Role

Industrial application

Antiviral agent (HMDB: HMDB0031202)

Biological role

Anti bacterial (HMDB: HMDB0031202)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.24 g/L	ALOGPS
logP	1.44	ALOGPS
logP	1	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Basic)	10.83	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	18.51 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	69.75 m³·mol⁻¹	ChemAxon
Polarizability	29.02 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	153.976	31661259
DarkChem	[M-H]-	150.153	31661259
DeepCCS	[M+H]+	154.375	30932474
DeepCCS	[M-H]-	151.271	30932474
DeepCCS	[M-2H]-	188.107	30932474
DeepCCS	[M+Na]+	163.77	30932474
AllCCS	[M+H]+	159.6	32859911
AllCCS	[M+H-H2O]+	156.4	32859911
AllCCS	[M+NH4]+	162.6	32859911
AllCCS	[M+Na]+	163.5	32859911
AllCCS	[M-H]-	157.5	32859911
AllCCS	[M+Na-2H]-	159.2	32859911
AllCCS	[M+HCOO]-	161.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Solamine	CN(C)CCCCNCCCCN(C)C	1768.9	Standard polar	33892256
Solamine	CN(C)CCCCNCCCCN(C)C	1538.9	Standard non polar	33892256
Solamine	CN(C)CCCCNCCCCN(C)C	1549.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Solamine,1TMS,isomer #1	CN(C)CCCCN(CCCCN(C)C)[Si](C)(C)C	1750.7	Semi standard non polar	33892256
Solamine,1TMS,isomer #1	CN(C)CCCCN(CCCCN(C)C)[Si](C)(C)C	1773.0	Standard non polar	33892256
Solamine,1TBDMS,isomer #1	CN(C)CCCCN(CCCCN(C)C)[Si](C)(C)C(C)(C)C	2012.6	Semi standard non polar	33892256
Solamine,1TBDMS,isomer #1	CN(C)CCCCN(CCCCN(C)C)[Si](C)(C)C(C)(C)C	1970.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Solamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9300000000-8bf56385a85d943f11d7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Solamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solamine 10V, Positive-QTOF	splash10-014i-0390000000-862ad8ae18e5235c8d46	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solamine 20V, Positive-QTOF	splash10-0uxr-2930000000-c23a3e71c1c438e05e69	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solamine 40V, Positive-QTOF	splash10-0zfu-9500000000-1c81a1f0b97d8e8c4c17	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solamine 10V, Negative-QTOF	splash10-03di-0090000000-6cff1ca37982c26c5300	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solamine 20V, Negative-QTOF	splash10-03di-1290000000-d94f6beef116642517d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solamine 40V, Negative-QTOF	splash10-00xr-9500000000-e302e2244cc5f737c81a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solamine 10V, Positive-QTOF	splash10-014i-0290000000-43e7974707d761754a98	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solamine 20V, Positive-QTOF	splash10-0udi-5910000000-745f159d6a753f41c590	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solamine 40V, Positive-QTOF	splash10-0zmi-9400000000-950e9f07e0d6b61bc88e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solamine 10V, Negative-QTOF	splash10-03di-0090000000-6e34688f1a57a1d24552	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solamine 20V, Negative-QTOF	splash10-03di-0090000000-6e34688f1a57a1d24552	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solamine 40V, Negative-QTOF	splash10-01ow-9800000000-fbd5e0df01f32f71caf7	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB003223

KNApSAcK ID

C00054817

Chemspider ID

476341

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

547280

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Solamine (HMDB0031202)

MOL for HMDB0031202 (Solamine)

3D MOL for HMDB0031202 (Solamine)

3D SDF for HMDB0031202 (Solamine)

3D-SDF for HMDB0031202 (Solamine)

PDB for HMDB0031202 (Solamine)

3D PDB for HMDB0031202 (Solamine)

SMILES for HMDB0031202 (Solamine)

INCHI for HMDB0031202 (Solamine)

Structure for HMDB0031202 (Solamine)

3D Structure for HMDB0031202 (Solamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra