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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-12-19 17:12:11 UTC

Update Date

2021-09-14 15:47:32 UTC

HMDB ID

HMDB0005769

Secondary Accession Numbers

HMDB05769

Metabolite Identification

Common Name

Balenine

Description

Balenine belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Balenine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make balenine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Balenine.

Structure

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

HMDB0005769
     RDKit          3D
Balenine
 33 33  0  0  0  0  0  0  0  0999 V2000
    5.1960    0.5622   -1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857    0.8542   -0.3897 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    1.7122    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310    1.6998    1.2138 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0466    0.7959    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564    0.5463    0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0303   -0.5936    0.2378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4269   -0.5383    0.7514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302   -0.4345   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310   -0.3805   -1.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8972   -0.3835    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9561   -0.2727   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8020    0.9131   -1.4126 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5367   -1.9223    0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291   -2.6931    1.3272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840   -2.3859    0.4239 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459    0.2887   -0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1412    0.8537   -0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1584    1.1113   -2.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840   -0.5455   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666    2.3378    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693    0.4656    1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632    1.4690    0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1192   -0.5366   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492   -0.5804    1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208    0.4969    1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120   -1.3339    1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8605   -1.1555   -1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9489   -0.2488   -0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4332    1.7156   -0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7084    1.2570   -1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -2.6396    1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665   -0.4346   -1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
  5 17  2  0
 17  2  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  6
  8 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 16 32  1  0
 17 33  1  0
M  END


  Mrv0541 02231220282D          

 17 17  0  0  1  0            999 V2000
   18.8281   -6.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5309   -8.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1719   -9.9825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2142   -6.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9567   -8.9027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9171   -7.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4691   -7.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1719   -8.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6871   -9.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2761   -7.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9567   -9.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9171  -10.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5732   -6.0239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8084   -3.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5113   -5.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7662   -5.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0633   -4.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7  4  1  6  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  4 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0005769

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C=NC(C[C@H](NC(=O)CCN)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N4O3/c1-14-5-7(12-6-14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1

> <INCHI_KEY>
SLRNWACWRVGMKD-QMMMGPOBSA-N

> <FORMULA>
C10H16N4O3

> <MOLECULAR_WEIGHT>
240.259

> <EXACT_MASS>
240.122240398

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
24.725935365985453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(3-aminopropanamido)-3-(1-methyl-1H-imidazol-4-yl)propanoic acid

> <ALOGPS_LOGP>
-2.81

> <JCHEM_LOGP>
-3.949926943537682

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.733044230540045

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4328050274915736

> <JCHEM_PKA_STRONGEST_BASIC>
9.12504709893975

> <JCHEM_POLAR_SURFACE_AREA>
110.24

> <JCHEM_REFRACTIVITY>
59.892900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(3-aminopropanamido)-3-(1-methylimidazol-4-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0005769
     RDKit          3D
Balenine
 33 33  0  0  0  0  0  0  0  0999 V2000
    5.1960    0.5622   -1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857    0.8542   -0.3897 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    1.7122    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310    1.6998    1.2138 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0466    0.7959    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564    0.5463    0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0303   -0.5936    0.2378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4269   -0.5383    0.7514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302   -0.4345   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310   -0.3805   -1.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8972   -0.3835    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9561   -0.2727   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8020    0.9131   -1.4126 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5367   -1.9223    0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291   -2.6931    1.3272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840   -2.3859    0.4239 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459    0.2887   -0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1412    0.8537   -0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1584    1.1113   -2.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840   -0.5455   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666    2.3378    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693    0.4656    1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632    1.4690    0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1192   -0.5366   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492   -0.5804    1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208    0.4969    1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120   -1.3339    1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8605   -1.1555   -1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9489   -0.2488   -0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4332    1.7156   -0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7084    1.2570   -1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -2.6396    1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665   -0.4346   -1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
  5 17  2  0
 17  2  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  6
  8 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 16 32  1  0
 17 33  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      35.146 -12.709   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      34.591 -15.318   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0      32.054 -18.634   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      32.133 -12.069   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      33.519 -16.618   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      31.579 -14.678   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      32.609 -13.533   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.054 -16.142   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.149 -17.388   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      34.115 -13.854   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.519 -18.158   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.579 -20.099   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      34.670 -11.245   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      33.242  -6.851   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      32.688  -9.460   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.164 -10.924   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.718  -8.315   0.000  0.00  0.00           C+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3    9   11   12                                                  
CONECT    4    7   16                                                       
CONECT    5    8   11                                                       
CONECT    6    7    8                                                       
CONECT    7    4    6   10                                                  
CONECT    8    5    6    9                                                  
CONECT    9    3    8                                                       
CONECT   10    1    2    7                                                  
CONECT   11    3    5                                                       
CONECT   12    3                                                            
CONECT   13   16                                                            
CONECT   14   17                                                            
CONECT   15   16   17                                                       
CONECT   16   13   15    4                                                  
CONECT   17   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0005769
HETATM    1  C1  UNL     1       5.196   0.562  -1.277  1.00  0.00           C  
HETATM    2  N1  UNL     1       4.086   0.854  -0.390  1.00  0.00           N  
HETATM    3  C2  UNL     1       4.023   1.712   0.641  1.00  0.00           C  
HETATM    4  N2  UNL     1       2.831   1.700   1.214  1.00  0.00           N  
HETATM    5  C3  UNL     1       2.047   0.796   0.548  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.656   0.546   0.889  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.030  -0.594   0.238  1.00  0.00           C  
HETATM    8  N3  UNL     1      -1.427  -0.538   0.751  1.00  0.00           N  
HETATM    9  C6  UNL     1      -2.530  -0.434  -0.108  1.00  0.00           C  
HETATM   10  O1  UNL     1      -2.431  -0.381  -1.362  1.00  0.00           O  
HETATM   11  C7  UNL     1      -3.897  -0.384   0.461  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.956  -0.273  -0.610  1.00  0.00           C  
HETATM   13  N4  UNL     1      -4.802   0.913  -1.413  1.00  0.00           N  
HETATM   14  C9  UNL     1       0.537  -1.922   0.667  1.00  0.00           C  
HETATM   15  O2  UNL     1      -0.229  -2.693   1.327  1.00  0.00           O  
HETATM   16  O3  UNL     1       1.784  -2.386   0.424  1.00  0.00           O  
HETATM   17  C10 UNL     1       2.846   0.289  -0.438  1.00  0.00           C  
HETATM   18  H1  UNL     1       6.141   0.854  -0.735  1.00  0.00           H  
HETATM   19  H2  UNL     1       5.158   1.111  -2.216  1.00  0.00           H  
HETATM   20  H3  UNL     1       5.284  -0.546  -1.430  1.00  0.00           H  
HETATM   21  H4  UNL     1       4.867   2.338   0.954  1.00  0.00           H  
HETATM   22  H5  UNL     1       0.469   0.466   1.985  1.00  0.00           H  
HETATM   23  H6  UNL     1       0.063   1.469   0.600  1.00  0.00           H  
HETATM   24  H7  UNL     1      -0.119  -0.537  -0.856  1.00  0.00           H  
HETATM   25  H8  UNL     1      -1.549  -0.580   1.785  1.00  0.00           H  
HETATM   26  H9  UNL     1      -4.021   0.497   1.148  1.00  0.00           H  
HETATM   27  H10 UNL     1      -4.112  -1.334   1.014  1.00  0.00           H  
HETATM   28  H11 UNL     1      -4.861  -1.155  -1.262  1.00  0.00           H  
HETATM   29  H12 UNL     1      -5.949  -0.249  -0.153  1.00  0.00           H  
HETATM   30  H13 UNL     1      -4.433   1.716  -0.832  1.00  0.00           H  
HETATM   31  H14 UNL     1      -5.708   1.257  -1.808  1.00  0.00           H  
HETATM   32  H15 UNL     1       2.501  -2.640   1.059  1.00  0.00           H  
HETATM   33  H16 UNL     1       2.566  -0.435  -1.168  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   17
CONECT    3    4    4   21
CONECT    4    5
CONECT    5    6   17   17
CONECT    6    7   22   23
CONECT    7    8   14   24
CONECT    8    9   25
CONECT    9   10   10   11
CONECT   11   12   26   27
CONECT   12   13   28   29
CONECT   13   30   31
CONECT   14   15   15   16
CONECT   16   32
CONECT   17   33
END

HMDB0005769
     RDKit          3D
Balenine
 33 33  0  0  0  0  0  0  0  0999 V2000
    5.1960    0.5622   -1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857    0.8542   -0.3897 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    1.7122    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310    1.6998    1.2138 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0466    0.7959    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564    0.5463    0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0303   -0.5936    0.2378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4269   -0.5383    0.7514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302   -0.4345   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310   -0.3805   -1.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8972   -0.3835    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9561   -0.2727   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8020    0.9131   -1.4126 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5367   -1.9223    0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291   -2.6931    1.3272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840   -2.3859    0.4239 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459    0.2887   -0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1412    0.8537   -0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1584    1.1113   -2.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840   -0.5455   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666    2.3378    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693    0.4656    1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632    1.4690    0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1192   -0.5366   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492   -0.5804    1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208    0.4969    1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120   -1.3339    1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8605   -1.1555   -1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9489   -0.2488   -0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4332    1.7156   -0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7084    1.2570   -1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -2.6396    1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665   -0.4346   -1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
  5 17  2  0
 17  2  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  6
  8 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 16 32  1  0
 17 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-beta-Alanyl-1-methyl-L-histidine	MeSH
N-beta-Alanyl-1-methyl-histidine	MeSH
N-beta-Ala-1-methyl-his	MeSH
N(beta)-Alanyl-1-methyl-histidine	MeSH
(2S)-2-[(3-Amino-1-hydroxypropylidene)amino]-3-(1-methyl-1H-imidazol-4-yl)propanoate	Generator, HMDB
Balenine	MeSH

Chemical Formula

C₁₀H₁₆N₄O₃

Average Molecular Weight

240.259

Monoisotopic Molecular Weight

240.122240398

IUPAC Name

(2S)-2-(3-aminopropanamido)-3-(1-methyl-1H-imidazol-4-yl)propanoic acid

Traditional Name

(2S)-2-(3-aminopropanamido)-3-(1-methylimidazol-4-yl)propanoic acid

CAS Registry Number

331-38-4

SMILES

CN1C=NC(C[C@H](NC(=O)CCN)C(O)=O)=C1

InChI Identifier

InChI=1S/C10H16N4O3/c1-14-5-7(12-6-14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1

InChI Key

SLRNWACWRVGMKD-QMMMGPOBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Histidine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Beta amino acid or derivatives
Alpha-amino acid or derivatives
Imidazolyl carboxylic acid derivative
N-substituted imidazole
Azole
Imidazole
Heteroaromatic compound
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Amino acid
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Primary amine
Amine
Organopnictogen compound
Organic oxide
Primary aliphatic amine
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.11 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-3.9	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.43	ChemAxon
pKa (Strongest Basic)	9.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	110.24 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	59.89 m³·mol⁻¹	ChemAxon
Polarizability	24.73 Å³	ChemAxon
Number of Rings	1	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]+	155.991	31661259
DarkChem	[M-H]-	157.933	31661259
DeepCCS	[M+H]+	158.139	30932474
DeepCCS	[M-H]-	155.781	30932474
DeepCCS	[M-2H]-	188.668	30932474
DeepCCS	[M+Na]+	164.233	30932474
AllCCS	[M+H]+	154.9	32859911
AllCCS	[M+H-H2O]+	151.4	32859911
AllCCS	[M+NH4]+	158.1	32859911
AllCCS	[M+Na]+	159.0	32859911
AllCCS	[M-H]-	155.4	32859911
AllCCS	[M+Na-2H]-	155.8	32859911
AllCCS	[M+HCOO]-	156.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Balenine	CN1C=NC(C[C@H](NC(=O)CCN)C(O)=O)=C1	3220.7	Standard polar	33892256
Balenine	CN1C=NC(C[C@H](NC(=O)CCN)C(O)=O)=C1	2314.8	Standard non polar	33892256
Balenine	CN1C=NC(C[C@H](NC(=O)CCN)C(O)=O)=C1	2389.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Balenine,1TMS,isomer #1	CN1C=NC(C[C@H](NC(=O)CCN)C(=O)O[Si](C)(C)C)=C1	2374.7	Semi standard non polar	33892256
Balenine,1TMS,isomer #2	CN1C=NC(C[C@H](NC(=O)CCN[Si](C)(C)C)C(=O)O)=C1	2474.7	Semi standard non polar	33892256
Balenine,1TMS,isomer #3	CN1C=NC(C[C@@H](C(=O)O)N(C(=O)CCN)[Si](C)(C)C)=C1	2320.4	Semi standard non polar	33892256
Balenine,2TMS,isomer #1	CN1C=NC(C[C@H](NC(=O)CCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C1	2491.4	Semi standard non polar	33892256
Balenine,2TMS,isomer #1	CN1C=NC(C[C@H](NC(=O)CCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C1	2351.3	Standard non polar	33892256
Balenine,2TMS,isomer #1	CN1C=NC(C[C@H](NC(=O)CCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C1	3297.1	Standard polar	33892256
Balenine,2TMS,isomer #2	CN1C=NC(C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCN)[Si](C)(C)C)=C1	2346.3	Semi standard non polar	33892256
Balenine,2TMS,isomer #2	CN1C=NC(C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCN)[Si](C)(C)C)=C1	2270.3	Standard non polar	33892256
Balenine,2TMS,isomer #2	CN1C=NC(C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCN)[Si](C)(C)C)=C1	3464.7	Standard polar	33892256
Balenine,2TMS,isomer #3	CN1C=NC(C[C@@H](C(=O)O)N(C(=O)CCN[Si](C)(C)C)[Si](C)(C)C)=C1	2414.0	Semi standard non polar	33892256
Balenine,2TMS,isomer #3	CN1C=NC(C[C@@H](C(=O)O)N(C(=O)CCN[Si](C)(C)C)[Si](C)(C)C)=C1	2415.2	Standard non polar	33892256
Balenine,2TMS,isomer #3	CN1C=NC(C[C@@H](C(=O)O)N(C(=O)CCN[Si](C)(C)C)[Si](C)(C)C)=C1	3361.3	Standard polar	33892256
Balenine,2TMS,isomer #4	CN1C=NC(C[C@H](NC(=O)CCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)=C1	2629.3	Semi standard non polar	33892256
Balenine,2TMS,isomer #4	CN1C=NC(C[C@H](NC(=O)CCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)=C1	2533.8	Standard non polar	33892256
Balenine,2TMS,isomer #4	CN1C=NC(C[C@H](NC(=O)CCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)=C1	3536.5	Standard polar	33892256
Balenine,3TMS,isomer #1	CN1C=NC(C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCN[Si](C)(C)C)[Si](C)(C)C)=C1	2428.3	Semi standard non polar	33892256
Balenine,3TMS,isomer #1	CN1C=NC(C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCN[Si](C)(C)C)[Si](C)(C)C)=C1	2404.1	Standard non polar	33892256
Balenine,3TMS,isomer #1	CN1C=NC(C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCN[Si](C)(C)C)[Si](C)(C)C)=C1	2966.1	Standard polar	33892256
Balenine,3TMS,isomer #2	CN1C=NC(C[C@H](NC(=O)CCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C1	2611.5	Semi standard non polar	33892256
Balenine,3TMS,isomer #2	CN1C=NC(C[C@H](NC(=O)CCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C1	2462.2	Standard non polar	33892256
Balenine,3TMS,isomer #2	CN1C=NC(C[C@H](NC(=O)CCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C1	3088.7	Standard polar	33892256
Balenine,3TMS,isomer #3	CN1C=NC(C[C@@H](C(=O)O)N(C(=O)CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C1	2561.5	Semi standard non polar	33892256
Balenine,3TMS,isomer #3	CN1C=NC(C[C@@H](C(=O)O)N(C(=O)CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C1	2554.6	Standard non polar	33892256
Balenine,3TMS,isomer #3	CN1C=NC(C[C@@H](C(=O)O)N(C(=O)CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C1	3153.8	Standard polar	33892256
Balenine,4TMS,isomer #1	CN1C=NC(C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C1	2581.3	Semi standard non polar	33892256
Balenine,4TMS,isomer #1	CN1C=NC(C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C1	2530.2	Standard non polar	33892256
Balenine,4TMS,isomer #1	CN1C=NC(C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C1	2820.7	Standard polar	33892256
Balenine,1TBDMS,isomer #1	CN1C=NC(C[C@H](NC(=O)CCN)C(=O)O[Si](C)(C)C(C)(C)C)=C1	2646.8	Semi standard non polar	33892256
Balenine,1TBDMS,isomer #2	CN1C=NC(C[C@H](NC(=O)CCN[Si](C)(C)C(C)(C)C)C(=O)O)=C1	2696.5	Semi standard non polar	33892256
Balenine,1TBDMS,isomer #3	CN1C=NC(C[C@@H](C(=O)O)N(C(=O)CCN)[Si](C)(C)C(C)(C)C)=C1	2589.7	Semi standard non polar	33892256
Balenine,2TBDMS,isomer #1	CN1C=NC(C[C@H](NC(=O)CCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=C1	2906.5	Semi standard non polar	33892256
Balenine,2TBDMS,isomer #1	CN1C=NC(C[C@H](NC(=O)CCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=C1	2728.1	Standard non polar	33892256
Balenine,2TBDMS,isomer #1	CN1C=NC(C[C@H](NC(=O)CCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=C1	3310.2	Standard polar	33892256
Balenine,2TBDMS,isomer #2	CN1C=NC(C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCN)[Si](C)(C)C(C)(C)C)=C1	2815.7	Semi standard non polar	33892256
Balenine,2TBDMS,isomer #2	CN1C=NC(C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCN)[Si](C)(C)C(C)(C)C)=C1	2680.6	Standard non polar	33892256
Balenine,2TBDMS,isomer #2	CN1C=NC(C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCN)[Si](C)(C)C(C)(C)C)=C1	3426.0	Standard polar	33892256
Balenine,2TBDMS,isomer #3	CN1C=NC(C[C@@H](C(=O)O)N(C(=O)CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	2897.7	Semi standard non polar	33892256
Balenine,2TBDMS,isomer #3	CN1C=NC(C[C@@H](C(=O)O)N(C(=O)CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	2773.0	Standard non polar	33892256
Balenine,2TBDMS,isomer #3	CN1C=NC(C[C@@H](C(=O)O)N(C(=O)CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3348.4	Standard polar	33892256
Balenine,2TBDMS,isomer #4	CN1C=NC(C[C@H](NC(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)=C1	3058.3	Semi standard non polar	33892256
Balenine,2TBDMS,isomer #4	CN1C=NC(C[C@H](NC(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)=C1	2876.3	Standard non polar	33892256
Balenine,2TBDMS,isomer #4	CN1C=NC(C[C@H](NC(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)=C1	3504.7	Standard polar	33892256
Balenine,3TBDMS,isomer #1	CN1C=NC(C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3081.0	Semi standard non polar	33892256
Balenine,3TBDMS,isomer #1	CN1C=NC(C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	2937.9	Standard non polar	33892256
Balenine,3TBDMS,isomer #1	CN1C=NC(C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3155.1	Standard polar	33892256
Balenine,3TBDMS,isomer #2	CN1C=NC(C[C@H](NC(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=C1	3275.4	Semi standard non polar	33892256
Balenine,3TBDMS,isomer #2	CN1C=NC(C[C@H](NC(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=C1	3030.2	Standard non polar	33892256
Balenine,3TBDMS,isomer #2	CN1C=NC(C[C@H](NC(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=C1	3226.9	Standard polar	33892256
Balenine,3TBDMS,isomer #3	CN1C=NC(C[C@@H](C(=O)O)N(C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3235.4	Semi standard non polar	33892256
Balenine,3TBDMS,isomer #3	CN1C=NC(C[C@@H](C(=O)O)N(C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3085.0	Standard non polar	33892256
Balenine,3TBDMS,isomer #3	CN1C=NC(C[C@@H](C(=O)O)N(C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3272.1	Standard polar	33892256
Balenine,4TBDMS,isomer #1	CN1C=NC(C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3418.0	Semi standard non polar	33892256
Balenine,4TBDMS,isomer #1	CN1C=NC(C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3202.8	Standard non polar	33892256
Balenine,4TBDMS,isomer #1	CN1C=NC(C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3124.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Balenine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001l-9200000000-32d7ff81084e78e92520	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Balenine GC-MS (1 TMS) - 70eV, Positive	splash10-0g4l-8940000000-b3dc1582c54b5ded50a7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Balenine 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 - Balenine 10V, Positive-QTOF	splash10-00dl-1490000000-68818026065060f8d666	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Balenine 20V, Positive-QTOF	splash10-00di-6930000000-cf94a8f7cb3ee9957e04	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Balenine 40V, Positive-QTOF	splash10-00dl-9800000000-1f4ba3f32d4e57fcd83f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Balenine 10V, Negative-QTOF	splash10-000i-0290000000-079e3992b084008744d7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Balenine 20V, Negative-QTOF	splash10-00rj-4950000000-27fdb8dbb402b5a6b3a4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Balenine 40V, Negative-QTOF	splash10-0fdo-9400000000-4160b0ec0749585bef5e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Balenine 10V, Positive-QTOF	splash10-006x-0190000000-bba9670c3bd575819444	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Balenine 20V, Positive-QTOF	splash10-0fk9-2900000000-6cd70dd743f1c1d095a9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Balenine 40V, Positive-QTOF	splash10-0ab9-4900000000-197c586954ea829c0c0d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Balenine 10V, Negative-QTOF	splash10-000i-0190000000-58d68898f70a6ffea064	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Balenine 20V, Negative-QTOF	splash10-00di-1930000000-ff222972bd950e6a7086	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Balenine 40V, Negative-QTOF	splash10-00e9-8900000000-31cc0c08f30038661e32	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB023759

KNApSAcK ID

Not Available

Chemspider ID

8374148

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10198648

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

Not Available

Showing metabocard for Balenine (HMDB0005769)

MOL for HMDB0005769 (Balenine)

3D MOL for HMDB0005769 (Balenine)

3D SDF for HMDB0005769 (Balenine)

3D-SDF for HMDB0005769 (Balenine)

PDB for HMDB0005769 (Balenine)

3D PDB for HMDB0005769 (Balenine)

SMILES for HMDB0005769 (Balenine)

INCHI for HMDB0005769 (Balenine)

Structure for HMDB0005769 (Balenine)

3D Structure for HMDB0005769 (Balenine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra