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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:53:33 UTC

Update Date

2022-03-07 02:56:12 UTC

HMDB ID

HMDB0039429

Secondary Accession Numbers

HMDB39429

Metabolite Identification

Common Name

Canavalmine

Description

Canavalmine belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. Canavalmine has been detected, but not quantified in, pulses. This could make canavalmine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Canavalmine.

Structure

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

HMDB0039429
     RDKit          3D
Canavalmine
 43 42  0  0  0  0  0  0  0  0999 V2000
    6.6989   -0.0901   -1.1915 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8041   -0.5427   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    0.5847    0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771    1.6328   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241    1.1811   -0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111    0.6171    0.2278 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349    0.2537   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2515   -0.3932    0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900   -0.7121    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9755   -1.3476    1.0712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2867   -1.6266    0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0966   -0.3696    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4876   -0.6665   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1693    0.6846   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5107    0.5301   -0.8220 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5796    0.3474   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1777    0.5179   -1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0054   -1.1361   -0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3907   -1.2649    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7513    0.2085    1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277    1.0972    1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2717    2.4442    0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2651    2.1288   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8411    2.0874   -1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5409    0.5086   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003   -0.1349    0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736   -0.4418   -1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294    1.2183   -0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1712    0.2971    1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7593   -1.3558    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4931    0.2409   -0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793   -1.3854   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295   -2.0881    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8296   -2.2414    1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2785   -2.2333   -0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2170    0.2254    1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5446    0.2192   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5349   -1.2795   -1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0559   -1.1926    0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1113    1.2419    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5671    1.2320   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5721   -0.3662   -1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7858    1.3694   -1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 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
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 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
M  END


  Mrv0541 05061311082D          

 15 14  0  0  0  0            999 V2000
    5.3842   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039429

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCCNCCCNCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C11H28N4/c12-6-1-3-8-14-10-5-11-15-9-4-2-7-13/h14-15H,1-13H2

> <INCHI_KEY>
RZOHQCYUTFAJLA-UHFFFAOYSA-N

> <FORMULA>
C11H28N4

> <MOLECULAR_WEIGHT>
216.3668

> <EXACT_MASS>
216.231396916

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.518143060073573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-aminobutyl)({3-[(4-aminobutyl)amino]propyl})amine

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-0.9366449450000003

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA_STRONGEST_BASIC>
11.107746636806173

> <JCHEM_POLAR_SURFACE_AREA>
76.1

> <JCHEM_REFRACTIVITY>
67.20280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-aminobutyl)({3-[(4-aminobutyl)amino]propyl})amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039429
     RDKit          3D
Canavalmine
 43 42  0  0  0  0  0  0  0  0999 V2000
    6.6989   -0.0901   -1.1915 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8041   -0.5427   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    0.5847    0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771    1.6328   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241    1.1811   -0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111    0.6171    0.2278 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349    0.2537   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2515   -0.3932    0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900   -0.7121    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9755   -1.3476    1.0712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2867   -1.6266    0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0966   -0.3696    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4876   -0.6665   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1693    0.6846   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5107    0.5301   -0.8220 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5796    0.3474   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1777    0.5179   -1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0054   -1.1361   -0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3907   -1.2649    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7513    0.2085    1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277    1.0972    1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2717    2.4442    0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2651    2.1288   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8411    2.0874   -1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5409    0.5086   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003   -0.1349    0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736   -0.4418   -1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294    1.2183   -0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1712    0.2971    1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7593   -1.3558    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4931    0.2409   -0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793   -1.3854   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295   -2.0881    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8296   -2.2414    1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2785   -2.2333   -0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2170    0.2254    1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5446    0.2192   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5349   -1.2795   -1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0559   -1.1926    0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1113    1.2419    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5671    1.2320   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5721   -0.3662   -1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7858    1.3694   -1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 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
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 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
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      10.051  -3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.286  -3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.717  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.953  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.382  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.384  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.383  -3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.619  -3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.716  -3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.048  -3.437   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      12.718  -3.437   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -5.954  -3.437   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       6.049  -2.667   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       0.715  -2.667   0.000  0.00  0.00           N+0
CONECT    1    3    6                                                       
CONECT    2    4    7                                                       
CONECT    3    1    8                                                       
CONECT    4    2    9                                                       
CONECT    5   10   11                                                       
CONECT    6    1   12                                                       
CONECT    7    2   13                                                       
CONECT    8    3   14                                                       
CONECT    9    4   15                                                       
CONECT   10    5   14                                                       
CONECT   11    5   15                                                       
CONECT   12    6                                                            
CONECT   13    7                                                            
CONECT   14    8   10                                                       
CONECT   15    9   11                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0039429
HETATM    1  N1  UNL     1       6.699  -0.090  -1.191  1.00  0.00           N  
HETATM    2  C1  UNL     1       5.804  -0.543  -0.146  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.329   0.585   0.705  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.577   1.633  -0.027  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.324   1.181  -0.718  1.00  0.00           C  
HETATM    6  N2  UNL     1       2.411   0.617   0.228  1.00  0.00           N  
HETATM    7  C5  UNL     1       1.135   0.254  -0.319  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.252  -0.393   0.733  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.090  -0.712   0.119  1.00  0.00           C  
HETATM   10  N3  UNL     1      -1.975  -1.348   1.071  1.00  0.00           N  
HETATM   11  C8  UNL     1      -3.287  -1.627   0.578  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.097  -0.370   0.336  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.488  -0.666  -0.163  1.00  0.00           C  
HETATM   14  C11 UNL     1      -6.169   0.685  -0.347  1.00  0.00           C  
HETATM   15  N4  UNL     1      -7.511   0.530  -0.822  1.00  0.00           N  
HETATM   16  H1  UNL     1       7.580   0.347  -0.830  1.00  0.00           H  
HETATM   17  H2  UNL     1       6.178   0.518  -1.862  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.005  -1.136  -0.612  1.00  0.00           H  
HETATM   19  H4  UNL     1       6.391  -1.265   0.491  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.751   0.208   1.597  1.00  0.00           H  
HETATM   21  H6  UNL     1       6.228   1.097   1.157  1.00  0.00           H  
HETATM   22  H7  UNL     1       4.272   2.444   0.694  1.00  0.00           H  
HETATM   23  H8  UNL     1       5.265   2.129  -0.740  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.841   2.087  -1.151  1.00  0.00           H  
HETATM   25  H10 UNL     1       3.541   0.509  -1.585  1.00  0.00           H  
HETATM   26  H11 UNL     1       2.800  -0.135   0.811  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.174  -0.442  -1.164  1.00  0.00           H  
HETATM   28  H13 UNL     1       0.629   1.218  -0.619  1.00  0.00           H  
HETATM   29  H14 UNL     1       0.171   0.297   1.578  1.00  0.00           H  
HETATM   30  H15 UNL     1       0.759  -1.356   1.047  1.00  0.00           H  
HETATM   31  H16 UNL     1      -1.493   0.241  -0.256  1.00  0.00           H  
HETATM   32  H17 UNL     1      -0.979  -1.385  -0.751  1.00  0.00           H  
HETATM   33  H18 UNL     1      -1.530  -2.088   1.614  1.00  0.00           H  
HETATM   34  H19 UNL     1      -3.830  -2.241   1.325  1.00  0.00           H  
HETATM   35  H20 UNL     1      -3.279  -2.233  -0.359  1.00  0.00           H  
HETATM   36  H21 UNL     1      -4.217   0.225   1.263  1.00  0.00           H  
HETATM   37  H22 UNL     1      -3.545   0.219  -0.427  1.00  0.00           H  
HETATM   38  H23 UNL     1      -5.535  -1.279  -1.069  1.00  0.00           H  
HETATM   39  H24 UNL     1      -6.056  -1.193   0.635  1.00  0.00           H  
HETATM   40  H25 UNL     1      -6.111   1.242   0.610  1.00  0.00           H  
HETATM   41  H26 UNL     1      -5.567   1.232  -1.094  1.00  0.00           H  
HETATM   42  H27 UNL     1      -7.572  -0.366  -1.352  1.00  0.00           H  
HETATM   43  H28 UNL     1      -7.786   1.369  -1.356  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   26
CONECT    7    8   27   28
CONECT    8    9   29   30
CONECT    9   10   31   32
CONECT   10   11   33
CONECT   11   12   34   35
CONECT   12   13   36   37
CONECT   13   14   38   39
CONECT   14   15   40   41
CONECT   15   42   43
END

HMDB0039429
     RDKit          3D
Canavalmine
 43 42  0  0  0  0  0  0  0  0999 V2000
    6.6989   -0.0901   -1.1915 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8041   -0.5427   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    0.5847    0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771    1.6328   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241    1.1811   -0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111    0.6171    0.2278 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349    0.2537   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2515   -0.3932    0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900   -0.7121    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9755   -1.3476    1.0712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2867   -1.6266    0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0966   -0.3696    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4876   -0.6665   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1693    0.6846   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5107    0.5301   -0.8220 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5796    0.3474   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1777    0.5179   -1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0054   -1.1361   -0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3907   -1.2649    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7513    0.2085    1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277    1.0972    1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2717    2.4442    0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2651    2.1288   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8411    2.0874   -1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5409    0.5086   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003   -0.1349    0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736   -0.4418   -1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294    1.2183   -0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1712    0.2971    1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7593   -1.3558    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4931    0.2409   -0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793   -1.3854   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295   -2.0881    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8296   -2.2414    1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2785   -2.2333   -0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2170    0.2254    1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5446    0.2192   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5349   -1.2795   -1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0559   -1.1926    0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1113    1.2419    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5671    1.2320   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5721   -0.3662   -1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7858    1.3694   -1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 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
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 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
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,13-diamino-5,9-Diazatridecane	HMDB
N,N''-1,3-propanediylbis-1,4-butanediamine	HMDB
N,N''-1,3-propanediylbis[1,4-butanediamine]	HMDB
Canavalmine	MeSH

Chemical Formula

C₁₁H₂₈N₄

Average Molecular Weight

216.3668

Monoisotopic Molecular Weight

216.231396916

IUPAC Name

(4-aminobutyl)({3-[(4-aminobutyl)amino]propyl})amine

Traditional Name

(4-aminobutyl)({3-[(4-aminobutyl)amino]propyl})amine

CAS Registry Number

70862-15-6

SMILES

NCCCCNCCCNCCCCN

InChI Identifier

InChI=1S/C11H28N4/c12-6-1-3-8-14-10-5-11-15-9-4-2-7-13/h14-15H,1-13H2

InChI Key

RZOHQCYUTFAJLA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylamines

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039429)
Cytoplasm (HMDB: HMDB0039429)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039429)

Source

Exogenous

Food

Food (HMDB: HMDB0039429)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Fabaceae (HMDB: HMDB0039429)

Not Available

Nutrient (HMDB: HMDB0039429)

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	533400 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.76 g/L	ALOGPS
logP	-0.23	ALOGPS
logP	-0.94	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Basic)	11.11	ChemAxon
Physiological Charge	4	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	76.1 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	67.2 m³·mol⁻¹	ChemAxon
Polarizability	28.52 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]+	152.985	31661259
DarkChem	[M-H]-	149.675	31661259
DeepCCS	[M+H]+	152.061	30932474
DeepCCS	[M-H]-	148.25	30932474
DeepCCS	[M-2H]-	185.938	30932474
DeepCCS	[M+Na]+	161.601	30932474
AllCCS	[M+H]+	149.0	32859911
AllCCS	[M+H-H2O]+	145.9	32859911
AllCCS	[M+NH4]+	151.9	32859911
AllCCS	[M+Na]+	152.8	32859911
AllCCS	[M-H]-	157.9	32859911
AllCCS	[M+Na-2H]-	159.1	32859911
AllCCS	[M+HCOO]-	160.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Canavalmine	NCCCCNCCCNCCCCN	2670.6	Standard polar	33892256
Canavalmine	NCCCCNCCCNCCCCN	2144.8	Standard non polar	33892256
Canavalmine	NCCCCNCCCNCCCCN	1939.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Canavalmine,1TMS,isomer #1	C[Si](C)(C)NCCCCNCCCNCCCCN	2259.2	Semi standard non polar	33892256
Canavalmine,1TMS,isomer #1	C[Si](C)(C)NCCCCNCCCNCCCCN	2232.7	Standard non polar	33892256
Canavalmine,1TMS,isomer #2	C[Si](C)(C)N(CCCCN)CCCNCCCCN	2134.3	Semi standard non polar	33892256
Canavalmine,1TMS,isomer #2	C[Si](C)(C)N(CCCCN)CCCNCCCCN	2138.0	Standard non polar	33892256
Canavalmine,2TMS,isomer #1	C[Si](C)(C)NCCCCNCCCNCCCCN[Si](C)(C)C	2430.4	Semi standard non polar	33892256
Canavalmine,2TMS,isomer #1	C[Si](C)(C)NCCCCNCCCNCCCCN[Si](C)(C)C	2552.8	Standard non polar	33892256
Canavalmine,2TMS,isomer #2	C[Si](C)(C)N(CCCCNCCCNCCCCN)[Si](C)(C)C	2462.6	Semi standard non polar	33892256
Canavalmine,2TMS,isomer #2	C[Si](C)(C)N(CCCCNCCCNCCCCN)[Si](C)(C)C	2459.9	Standard non polar	33892256
Canavalmine,2TMS,isomer #3	C[Si](C)(C)NCCCCN(CCCNCCCCN)[Si](C)(C)C	2300.0	Semi standard non polar	33892256
Canavalmine,2TMS,isomer #3	C[Si](C)(C)NCCCCN(CCCNCCCCN)[Si](C)(C)C	2390.9	Standard non polar	33892256
Canavalmine,2TMS,isomer #4	C[Si](C)(C)NCCCCNCCCN(CCCCN)[Si](C)(C)C	2293.9	Semi standard non polar	33892256
Canavalmine,2TMS,isomer #4	C[Si](C)(C)NCCCCNCCCN(CCCCN)[Si](C)(C)C	2396.8	Standard non polar	33892256
Canavalmine,2TMS,isomer #5	C[Si](C)(C)N(CCCCN)CCCN(CCCCN)[Si](C)(C)C	2215.6	Semi standard non polar	33892256
Canavalmine,2TMS,isomer #5	C[Si](C)(C)N(CCCCN)CCCN(CCCCN)[Si](C)(C)C	2315.8	Standard non polar	33892256
Canavalmine,3TMS,isomer #1	C[Si](C)(C)NCCCCNCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C	2588.8	Semi standard non polar	33892256
Canavalmine,3TMS,isomer #1	C[Si](C)(C)NCCCCNCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C	2732.9	Standard non polar	33892256
Canavalmine,3TMS,isomer #2	C[Si](C)(C)NCCCCNCCCN(CCCCN[Si](C)(C)C)[Si](C)(C)C	2415.9	Semi standard non polar	33892256
Canavalmine,3TMS,isomer #2	C[Si](C)(C)NCCCCNCCCN(CCCCN[Si](C)(C)C)[Si](C)(C)C	2638.4	Standard non polar	33892256
Canavalmine,3TMS,isomer #3	C[Si](C)(C)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)CCCNCCCCN	2495.3	Semi standard non polar	33892256
Canavalmine,3TMS,isomer #3	C[Si](C)(C)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)CCCNCCCCN	2596.9	Standard non polar	33892256
Canavalmine,3TMS,isomer #4	C[Si](C)(C)N(CCCCN)CCCNCCCCN([Si](C)(C)C)[Si](C)(C)C	2484.1	Semi standard non polar	33892256
Canavalmine,3TMS,isomer #4	C[Si](C)(C)N(CCCCN)CCCNCCCCN([Si](C)(C)C)[Si](C)(C)C	2602.8	Standard non polar	33892256
Canavalmine,3TMS,isomer #5	C[Si](C)(C)NCCCCN(CCCN(CCCCN)[Si](C)(C)C)[Si](C)(C)C	2345.9	Semi standard non polar	33892256
Canavalmine,3TMS,isomer #5	C[Si](C)(C)NCCCCN(CCCN(CCCCN)[Si](C)(C)C)[Si](C)(C)C	2540.5	Standard non polar	33892256
Canavalmine,4TMS,isomer #1	C[Si](C)(C)N(CCCCNCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2757.0	Semi standard non polar	33892256
Canavalmine,4TMS,isomer #1	C[Si](C)(C)N(CCCCNCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2838.0	Standard non polar	33892256
Canavalmine,4TMS,isomer #2	C[Si](C)(C)NCCCCN(CCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2592.2	Semi standard non polar	33892256
Canavalmine,4TMS,isomer #2	C[Si](C)(C)NCCCCN(CCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2772.0	Standard non polar	33892256
Canavalmine,4TMS,isomer #3	C[Si](C)(C)NCCCCNCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2602.9	Semi standard non polar	33892256
Canavalmine,4TMS,isomer #3	C[Si](C)(C)NCCCCNCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2772.1	Standard non polar	33892256
Canavalmine,4TMS,isomer #4	C[Si](C)(C)NCCCCN(CCCN(CCCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2443.3	Semi standard non polar	33892256
Canavalmine,4TMS,isomer #4	C[Si](C)(C)NCCCCN(CCCN(CCCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2714.4	Standard non polar	33892256
Canavalmine,4TMS,isomer #5	C[Si](C)(C)N(CCCCN)CCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2560.2	Semi standard non polar	33892256
Canavalmine,4TMS,isomer #5	C[Si](C)(C)N(CCCCN)CCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2707.3	Standard non polar	33892256
Canavalmine,5TMS,isomer #1	C[Si](C)(C)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)CCCNCCCCN([Si](C)(C)C)[Si](C)(C)C	2813.7	Semi standard non polar	33892256
Canavalmine,5TMS,isomer #1	C[Si](C)(C)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)CCCNCCCCN([Si](C)(C)C)[Si](C)(C)C	2865.9	Standard non polar	33892256
Canavalmine,5TMS,isomer #2	C[Si](C)(C)NCCCCN(CCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2660.7	Semi standard non polar	33892256
Canavalmine,5TMS,isomer #2	C[Si](C)(C)NCCCCN(CCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2810.1	Standard non polar	33892256
Canavalmine,6TMS,isomer #1	C[Si](C)(C)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2921.3	Semi standard non polar	33892256
Canavalmine,6TMS,isomer #1	C[Si](C)(C)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2876.3	Standard non polar	33892256
Canavalmine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCNCCCNCCCCN	2469.8	Semi standard non polar	33892256
Canavalmine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCNCCCNCCCCN	2420.2	Standard non polar	33892256
Canavalmine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCN)CCCNCCCCN	2396.9	Semi standard non polar	33892256
Canavalmine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCN)CCCNCCCCN	2327.4	Standard non polar	33892256
Canavalmine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCNCCCNCCCCN[Si](C)(C)C(C)(C)C	2870.6	Semi standard non polar	33892256
Canavalmine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCNCCCNCCCCN[Si](C)(C)C(C)(C)C	2937.0	Standard non polar	33892256
Canavalmine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCNCCCNCCCCN)[Si](C)(C)C(C)(C)C	2887.7	Semi standard non polar	33892256
Canavalmine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCNCCCNCCCCN)[Si](C)(C)C(C)(C)C	2821.3	Standard non polar	33892256
Canavalmine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCN(CCCNCCCCN)[Si](C)(C)C(C)(C)C	2803.5	Semi standard non polar	33892256
Canavalmine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCN(CCCNCCCCN)[Si](C)(C)C(C)(C)C	2799.7	Standard non polar	33892256
Canavalmine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCCNCCCN(CCCCN)[Si](C)(C)C(C)(C)C	2794.3	Semi standard non polar	33892256
Canavalmine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCCNCCCN(CCCCN)[Si](C)(C)C(C)(C)C	2802.3	Standard non polar	33892256
Canavalmine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCCCN)CCCN(CCCCN)[Si](C)(C)C(C)(C)C	2765.4	Semi standard non polar	33892256
Canavalmine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCCCN)CCCN(CCCCN)[Si](C)(C)C(C)(C)C	2743.9	Standard non polar	33892256
Canavalmine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCNCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3260.4	Semi standard non polar	33892256
Canavalmine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCNCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3228.8	Standard non polar	33892256
Canavalmine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCNCCCN(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3135.7	Semi standard non polar	33892256
Canavalmine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCNCCCN(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3166.2	Standard non polar	33892256
Canavalmine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCNCCCCN	3177.5	Semi standard non polar	33892256
Canavalmine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCNCCCCN	3097.3	Standard non polar	33892256
Canavalmine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCCN)CCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3158.4	Semi standard non polar	33892256
Canavalmine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCCN)CCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3105.2	Standard non polar	33892256
Canavalmine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCN(CCCN(CCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3117.9	Semi standard non polar	33892256
Canavalmine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCN(CCCN(CCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3081.6	Standard non polar	33892256
Canavalmine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCNCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3590.3	Semi standard non polar	33892256
Canavalmine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCNCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3461.6	Standard non polar	33892256
Canavalmine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCN(CCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3523.8	Semi standard non polar	33892256
Canavalmine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCN(CCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3404.6	Standard non polar	33892256
Canavalmine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCNCCCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3526.3	Semi standard non polar	33892256
Canavalmine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCNCCCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3401.8	Standard non polar	33892256
Canavalmine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCCN(CCCN(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3443.4	Semi standard non polar	33892256
Canavalmine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCCN(CCCN(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3344.7	Standard non polar	33892256
Canavalmine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCCCN)CCCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3471.9	Semi standard non polar	33892256
Canavalmine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCCCN)CCCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3316.5	Standard non polar	33892256
Canavalmine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3862.2	Semi standard non polar	33892256
Canavalmine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3590.7	Standard non polar	33892256
Canavalmine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCN(CCCN(CCCCN([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	3807.5	Semi standard non polar	33892256
Canavalmine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCN(CCCN(CCCCN([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	3517.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Canavalmine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f89-8900000000-74253de4841f2a3ddcd9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canavalmine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Canavalmine 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 - Canavalmine 10V, Positive-QTOF	splash10-0gb9-1290000000-21aca224d9db9d7ba4e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canavalmine 20V, Positive-QTOF	splash10-0kor-9740000000-9caf194c54a51d9aba31	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canavalmine 40V, Positive-QTOF	splash10-05fu-9200000000-777c5068d43473709929	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canavalmine 10V, Negative-QTOF	splash10-014i-0090000000-f1703dc228c4d147a645	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canavalmine 20V, Negative-QTOF	splash10-014i-3390000000-eb565dd9929e6fec2b8d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canavalmine 40V, Negative-QTOF	splash10-007c-9200000000-9f31d21957a79891b928	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canavalmine 10V, Positive-QTOF	splash10-014i-0090000000-d1317500bbd97d4b863b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canavalmine 20V, Positive-QTOF	splash10-00b9-6950000000-77badca3ea197c22151d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canavalmine 40V, Positive-QTOF	splash10-00fr-9300000000-9d22af5a6bc99018b6c0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canavalmine 10V, Negative-QTOF	splash10-014i-0090000000-d102db9740b9513326b7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canavalmine 20V, Negative-QTOF	splash10-014i-0090000000-20e1d79f78fd8a2250b5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Canavalmine 40V, Negative-QTOF	splash10-0006-9830000000-03178a1852002bbf6975	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

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

FDB019024

KNApSAcK ID

C00054470

Chemspider ID

111864

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

125776

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1877301

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Fujihara S, Nakashima T, Kurogochi Y: Effects of the spermine analogue canavalmine on proliferation of murine erythroleukemia cells in culture. Biochim Biophys Acta. 1984 Nov 13;805(3):277-84. [PubMed:6593096 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Canavalmine (HMDB0039429)

MOL for HMDB0039429 (Canavalmine)

3D MOL for HMDB0039429 (Canavalmine)

3D SDF for HMDB0039429 (Canavalmine)

3D-SDF for HMDB0039429 (Canavalmine)

PDB for HMDB0039429 (Canavalmine)

3D PDB for HMDB0039429 (Canavalmine)

SMILES for HMDB0039429 (Canavalmine)

INCHI for HMDB0039429 (Canavalmine)

Structure for HMDB0039429 (Canavalmine)

3D Structure for HMDB0039429 (Canavalmine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra