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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 23:35:32 UTC

Update Date

2021-09-23 23:35:32 UTC

HMDB ID

HMDB0303138

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Selenohomocystine

Description

Selenohomocystine is a member of the class of compounds known as alpha amino acids. Alpha amino acids are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Selenohomocystine is soluble (in water) and an extremely strong acidic compound (based on its pKa). Selenohomocystine can be found in garden onion, which makes selenohomocystine a potential biomarker for the consumption of this food product.

Structure

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

HMDB0303138
     RDKit          3D
Selenohomocystine
 32 31  0  0  0  0  0  0  0  0999 V2000
   -3.6676    0.5183   -1.0748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1030    0.3823    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3269   -0.7346    0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8467   -0.3528    0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652   -0.1286   -0.9604 Se  0  0  0  0  0  2  0  0  0  0  0  0
    0.3837    1.5682   -1.1506 Se  0  0  0  0  0  2  0  0  0  0  0  0
    1.9905    1.0963   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126    0.0888   -0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0209   -0.2807   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206   -1.2797   -0.7892 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9127    0.8340    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031    1.8464    0.9422 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    0.8493   -0.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5595    0.1900    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2225    0.1682   -0.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2471    0.0322    1.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1933   -0.2117   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375    1.4524   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552    1.3181    0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6052   -0.8812    1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688   -1.6965    0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603    0.5932    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427   -1.1587    1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380    0.7591    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663    2.0526   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480   -0.8451   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708    0.4880   -1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548   -0.7810    0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7535   -1.3789   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094   -0.9248   -1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4749    1.4408   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3034   -0.8362    2.0569 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
  9 11  1  0
 11 12  2  0
 11 13  1  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 13 31  1  0
 16 32  1  0
M  END


  Mrv1533007131513492D          

 16 15  0  0  0  0            999 V2000
    2.2982    0.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6482    0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643    1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107    1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    2.0413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804   -0.1021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786    1.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946   -0.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768    0.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929    2.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839    1.1227    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    0.1179    0.8165    0.0000 Se  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
  5  1  1  0  0  0  0
  6  2  1  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  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303138

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC[Se][Se]CCC(N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N2O4Se2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)

> <INCHI_KEY>
NBQXBIDZPLKFHR-UHFFFAOYSA-N

> <FORMULA>
C8H16N2O4Se2

> <MOLECULAR_WEIGHT>
362.168

> <EXACT_MASS>
363.944051

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.33479439853946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[(3-amino-3-carboxypropyl)diselanyl]butanoic acid

> <ALOGPS_LOGP>
-3.85

> <JCHEM_LOGP>
-7.379456689446558

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.346384499821065

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7443001789759993

> <JCHEM_PKA_STRONGEST_BASIC>
9.802440190882914

> <JCHEM_POLAR_SURFACE_AREA>
126.64

> <JCHEM_REFRACTIVITY>
75.02459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
selenohomocystine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303138
     RDKit          3D
Selenohomocystine
 32 31  0  0  0  0  0  0  0  0999 V2000
   -3.6676    0.5183   -1.0748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1030    0.3823    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3269   -0.7346    0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8467   -0.3528    0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652   -0.1286   -0.9604 Se  0  0  0  0  0  2  0  0  0  0  0  0
    0.3837    1.5682   -1.1506 Se  0  0  0  0  0  2  0  0  0  0  0  0
    1.9905    1.0963   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126    0.0888   -0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0209   -0.2807   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206   -1.2797   -0.7892 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9127    0.8340    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031    1.8464    0.9422 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    0.8493   -0.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5595    0.1900    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2225    0.1682   -0.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2471    0.0322    1.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1933   -0.2117   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375    1.4524   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552    1.3181    0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6052   -0.8812    1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688   -1.6965    0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603    0.5932    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427   -1.1587    1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380    0.7591    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663    2.0526   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480   -0.8451   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708    0.4880   -1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548   -0.7810    0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7535   -1.3789   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094   -0.9248   -1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4749    1.4408   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3034   -0.8362    2.0569 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
  9 11  1  0
 11 12  2  0
 11 13  1  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 13 31  1  0
 16 32  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       4.290   1.715   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.420   1.905   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.210   0.953   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.720   2.286   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.850   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.060   2.286   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       5.940   3.811   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      -4.070  -0.191   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       8.360   1.905   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.710  -0.191   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -6.490   1.715   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -4.840   3.811   0.000  0.00  0.00           O+0
HETATM   15 Se   UNK     0       1.650   2.096   0.000  0.00  0.00          Se+0
HETATM   16 Se   UNK     0       0.220   1.524   0.000  0.00  0.00          Se+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1   15                                                       
CONECT    4    2   16                                                       
CONECT    5    1    7    9                                                  
CONECT    6    2    8   10                                                  
CONECT    7    5   11   12                                                  
CONECT    8    6   13   14                                                  
CONECT    9    5                                                            
CONECT   10    6                                                            
CONECT   11    7                                                            
CONECT   12    7                                                            
CONECT   13    8                                                            
CONECT   14    8                                                            
CONECT   15    3   16                                                       
CONECT   16    4   15                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0303138
HETATM    1  N1  UNL     1      -3.668   0.518  -1.075  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.103   0.382   0.282  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.327  -0.735   0.934  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.847  -0.353   0.872  1.00  0.00           C  
HETATM    5 SE1  UNL     1      -1.265  -0.129  -0.960  1.00  0.00          SE  
HETATM    6 SE2  UNL     1       0.384   1.568  -1.151  1.00  0.00          SE  
HETATM    7  C4  UNL     1       1.990   1.096  -0.124  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.813   0.089  -0.850  1.00  0.00           C  
HETATM    9  C6  UNL     1       4.021  -0.281  -0.061  1.00  0.00           C  
HETATM   10  N2  UNL     1       4.821  -1.280  -0.789  1.00  0.00           N  
HETATM   11  C7  UNL     1       4.913   0.834   0.257  1.00  0.00           C  
HETATM   12  O1  UNL     1       4.603   1.846   0.942  1.00  0.00           O  
HETATM   13  O2  UNL     1       6.245   0.849  -0.206  1.00  0.00           O  
HETATM   14  C8  UNL     1      -5.559   0.190   0.377  1.00  0.00           C  
HETATM   15  O3  UNL     1      -6.222   0.168  -0.694  1.00  0.00           O  
HETATM   16  O4  UNL     1      -6.247   0.032   1.557  1.00  0.00           O  
HETATM   17  H1  UNL     1      -4.193  -0.212  -1.641  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.937   1.452  -1.457  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.855   1.318   0.854  1.00  0.00           H  
HETATM   20  H4  UNL     1      -3.605  -0.881   1.982  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.469  -1.697   0.411  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.660   0.593   1.410  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.243  -1.159   1.342  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.738   0.759   0.889  1.00  0.00           H  
HETATM   25  H9  UNL     1       2.566   2.053  -0.065  1.00  0.00           H  
HETATM   26  H10 UNL     1       2.248  -0.845  -1.087  1.00  0.00           H  
HETATM   27  H11 UNL     1       3.171   0.488  -1.841  1.00  0.00           H  
HETATM   28  H12 UNL     1       3.755  -0.781   0.904  1.00  0.00           H  
HETATM   29  H13 UNL     1       5.753  -1.379  -0.307  1.00  0.00           H  
HETATM   30  H14 UNL     1       5.009  -0.925  -1.760  1.00  0.00           H  
HETATM   31  H15 UNL     1       6.475   1.441  -1.000  1.00  0.00           H  
HETATM   32  H16 UNL     1      -6.303  -0.836   2.057  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3   14   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6
CONECT    6    7
CONECT    7    8   24   25
CONECT    8    9   26   27
CONECT    9   10   11   28
CONECT   10   29   30
CONECT   11   12   12   13
CONECT   13   31
CONECT   14   15   15   16
CONECT   16   32
END

HMDB0303138
     RDKit          3D
Selenohomocystine
 32 31  0  0  0  0  0  0  0  0999 V2000
   -3.6676    0.5183   -1.0748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1030    0.3823    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3269   -0.7346    0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8467   -0.3528    0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652   -0.1286   -0.9604 Se  0  0  0  0  0  2  0  0  0  0  0  0
    0.3837    1.5682   -1.1506 Se  0  0  0  0  0  2  0  0  0  0  0  0
    1.9905    1.0963   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126    0.0888   -0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0209   -0.2807   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206   -1.2797   -0.7892 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9127    0.8340    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031    1.8464    0.9422 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    0.8493   -0.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5595    0.1900    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2225    0.1682   -0.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2471    0.0322    1.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1933   -0.2117   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375    1.4524   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552    1.3181    0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6052   -0.8812    1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688   -1.6965    0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603    0.5932    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427   -1.1587    1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380    0.7591    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663    2.0526   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480   -0.8451   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708    0.4880   -1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548   -0.7810    0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7535   -1.3789   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094   -0.9248   -1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4749    1.4408   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3034   -0.8362    2.0569 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
  9 11  1  0
 11 12  2  0
 11 13  1  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 13 31  1  0
 16 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,4'-Diselenobis(2-aminobutanoic acid)	ChEBI
4,4'-Diselenobis(2-aminobutyric acid)	ChEBI
4,4'-Diselenobis(2-aminobutanoate)	Generator
4,4'-Diselenobis(2-aminobutyrate)	Generator
Selenohomocystine	MeSH

Chemical Formula

C₈H₁₆N₂O₄Se₂

Average Molecular Weight

362.168

Monoisotopic Molecular Weight

363.944051

IUPAC Name

2-amino-4-[(3-amino-3-carboxypropyl)diselanyl]butanoic acid

Traditional Name

selenohomocystine

CAS Registry Number

Not Available

SMILES

NC(CC[Se][Se]CCC(N)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C8H16N2O4Se2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)

InChI Key

NBQXBIDZPLKFHR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Dicarboxylic acid or derivatives
Fatty acid
Diselenide group
Amino acid
Carboxylic acid
Organic nitrogen compound
Hydrocarbon derivative
Primary amine
Organoselenium compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Onion-family vegetable

Garden onion (FooDB: FOOD00006)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-3.8	ALOGPS
logP	-7.4	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	0.74	ChemAxon
pKa (Strongest Basic)	9.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	126.64 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	75.02 m³·mol⁻¹	ChemAxon
Polarizability	24.33 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
AllCCS	[M+H]+	159.14	32859911
AllCCS	[M+H-H2O]+	157.064	32859911
AllCCS	[M+Na]+	161.586	32859911
AllCCS	[M+NH4]+	161.043	32859911
AllCCS	[M-H]-	156.676	32859911
AllCCS	[M+Na-2H]-	157.605	32859911
AllCCS	[M+HCOO]-	158.728	32859911
DeepCCS	[M+H]+	151.597	30932474
DeepCCS	[M-H]-	148.863	30932474
DeepCCS	[M-2H]-	184.672	30932474
DeepCCS	[M+Na]+	160.215	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Selenohomocystine,3TMS,isomer #1	C[Si](C)(C)NC(CC[Se][Se]CCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2609.1	Semi standard non polar	33892256
Selenohomocystine,3TMS,isomer #1	C[Si](C)(C)NC(CC[Se][Se]CCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2407.7	Standard non polar	33892256
Selenohomocystine,3TMS,isomer #1	C[Si](C)(C)NC(CC[Se][Se]CCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3177.4	Standard polar	33892256
Selenohomocystine,3TMS,isomer #2	C[Si](C)(C)NC(CC[Se][Se]CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2649.2	Semi standard non polar	33892256
Selenohomocystine,3TMS,isomer #2	C[Si](C)(C)NC(CC[Se][Se]CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2410.1	Standard non polar	33892256
Selenohomocystine,3TMS,isomer #2	C[Si](C)(C)NC(CC[Se][Se]CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2880.7	Standard polar	33892256
Selenohomocystine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC[Se][Se]CCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2748.3	Semi standard non polar	33892256
Selenohomocystine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC[Se][Se]CCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2427.9	Standard non polar	33892256
Selenohomocystine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC[Se][Se]CCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3441.8	Standard polar	33892256
Selenohomocystine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CC[Se][Se]CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2735.6	Semi standard non polar	33892256
Selenohomocystine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CC[Se][Se]CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2472.4	Standard non polar	33892256
Selenohomocystine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CC[Se][Se]CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3282.6	Standard polar	33892256
Selenohomocystine,3TMS,isomer #5	C[Si](C)(C)NC(CC[Se][Se]CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2791.2	Semi standard non polar	33892256
Selenohomocystine,3TMS,isomer #5	C[Si](C)(C)NC(CC[Se][Se]CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2461.2	Standard non polar	33892256
Selenohomocystine,3TMS,isomer #5	C[Si](C)(C)NC(CC[Se][Se]CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3048.2	Standard polar	33892256
Selenohomocystine,4TMS,isomer #1	C[Si](C)(C)NC(CC[Se][Se]CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2638.6	Semi standard non polar	33892256
Selenohomocystine,4TMS,isomer #1	C[Si](C)(C)NC(CC[Se][Se]CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2457.1	Standard non polar	33892256
Selenohomocystine,4TMS,isomer #1	C[Si](C)(C)NC(CC[Se][Se]CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2492.5	Standard polar	33892256
Selenohomocystine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CC[Se][Se]CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2747.6	Semi standard non polar	33892256
Selenohomocystine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CC[Se][Se]CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2511.2	Standard non polar	33892256
Selenohomocystine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CC[Se][Se]CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3054.8	Standard polar	33892256
Selenohomocystine,4TMS,isomer #3	C[Si](C)(C)NC(CC[Se][Se]CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2734.0	Semi standard non polar	33892256
Selenohomocystine,4TMS,isomer #3	C[Si](C)(C)NC(CC[Se][Se]CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2537.3	Standard non polar	33892256
Selenohomocystine,4TMS,isomer #3	C[Si](C)(C)NC(CC[Se][Se]CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2690.5	Standard polar	33892256
Selenohomocystine,4TMS,isomer #4	C[Si](C)(C)NC(CC[Se][Se]CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2745.4	Semi standard non polar	33892256
Selenohomocystine,4TMS,isomer #4	C[Si](C)(C)NC(CC[Se][Se]CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2513.8	Standard non polar	33892256
Selenohomocystine,4TMS,isomer #4	C[Si](C)(C)NC(CC[Se][Se]CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2731.0	Standard polar	33892256
Selenohomocystine,4TMS,isomer #5	C[Si](C)(C)N(C(CC[Se][Se]CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2885.8	Semi standard non polar	33892256
Selenohomocystine,4TMS,isomer #5	C[Si](C)(C)N(C(CC[Se][Se]CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2608.9	Standard non polar	33892256
Selenohomocystine,4TMS,isomer #5	C[Si](C)(C)N(C(CC[Se][Se]CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2861.1	Standard polar	33892256
Selenohomocystine,5TMS,isomer #1	C[Si](C)(C)NC(CC[Se][Se]CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2743.2	Semi standard non polar	33892256
Selenohomocystine,5TMS,isomer #1	C[Si](C)(C)NC(CC[Se][Se]CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2555.6	Standard non polar	33892256
Selenohomocystine,5TMS,isomer #1	C[Si](C)(C)NC(CC[Se][Se]CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2416.7	Standard polar	33892256
Selenohomocystine,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC[Se][Se]CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2882.4	Semi standard non polar	33892256
Selenohomocystine,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC[Se][Se]CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2634.2	Standard non polar	33892256
Selenohomocystine,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC[Se][Se]CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2585.4	Standard polar	33892256
Selenohomocystine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC[Se][Se]CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2914.6	Semi standard non polar	33892256
Selenohomocystine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC[Se][Se]CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2657.5	Standard non polar	33892256
Selenohomocystine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC[Se][Se]CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2383.8	Standard polar	33892256
Selenohomocystine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC[Se][Se]CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3304.1	Semi standard non polar	33892256
Selenohomocystine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC[Se][Se]CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2962.4	Standard non polar	33892256
Selenohomocystine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC[Se][Se]CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3243.8	Standard polar	33892256
Selenohomocystine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC[Se][Se]CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3338.5	Semi standard non polar	33892256
Selenohomocystine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC[Se][Se]CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2945.8	Standard non polar	33892256
Selenohomocystine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC[Se][Se]CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3036.3	Standard polar	33892256
Selenohomocystine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC[Se][Se]CCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3433.1	Semi standard non polar	33892256
Selenohomocystine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC[Se][Se]CCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2995.1	Standard non polar	33892256
Selenohomocystine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC[Se][Se]CCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3395.4	Standard polar	33892256
Selenohomocystine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC[Se][Se]CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3427.9	Semi standard non polar	33892256
Selenohomocystine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC[Se][Se]CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2982.7	Standard non polar	33892256
Selenohomocystine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC[Se][Se]CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3298.2	Standard polar	33892256
Selenohomocystine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC[Se][Se]CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3476.5	Semi standard non polar	33892256
Selenohomocystine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC[Se][Se]CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2972.3	Standard non polar	33892256
Selenohomocystine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC[Se][Se]CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3146.7	Standard polar	33892256
Selenohomocystine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC[Se][Se]CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3512.9	Semi standard non polar	33892256
Selenohomocystine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC[Se][Se]CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3134.7	Standard non polar	33892256
Selenohomocystine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC[Se][Se]CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2913.1	Standard polar	33892256
Selenohomocystine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC[Se][Se]CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3629.3	Semi standard non polar	33892256
Selenohomocystine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC[Se][Se]CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3186.7	Standard non polar	33892256
Selenohomocystine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC[Se][Se]CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3203.7	Standard polar	33892256
Selenohomocystine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC[Se][Se]CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3667.0	Semi standard non polar	33892256
Selenohomocystine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC[Se][Se]CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3171.9	Standard non polar	33892256
Selenohomocystine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC[Se][Se]CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2996.0	Standard polar	33892256
Selenohomocystine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC[Se][Se]CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3683.4	Semi standard non polar	33892256
Selenohomocystine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC[Se][Se]CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3179.7	Standard non polar	33892256
Selenohomocystine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC[Se][Se]CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3023.5	Standard polar	33892256
Selenohomocystine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(CC[Se][Se]CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3766.2	Semi standard non polar	33892256
Selenohomocystine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(CC[Se][Se]CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3211.6	Standard non polar	33892256
Selenohomocystine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(CC[Se][Se]CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3091.1	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenohomocystine 10V, Positive-QTOF	splash10-03di-2119000000-641a8dbce45d2b45afa5	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenohomocystine 20V, Positive-QTOF	splash10-03yi-1639000000-3554b51858f10a076482	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenohomocystine 40V, Positive-QTOF	splash10-05fu-9280000000-5e93a785ff53ee1d67c8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenohomocystine 10V, Negative-QTOF	splash10-01u0-0912000000-cce2826a9d944509db56	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenohomocystine 20V, Negative-QTOF	splash10-03di-6497000000-4c3102ea435634a8e481	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenohomocystine 40V, Negative-QTOF	splash10-00di-9440000000-88e081c3bc2281e518ac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenohomocystine 10V, Positive-QTOF	splash10-03di-0009000000-9bea3331a5dc22423ddc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenohomocystine 20V, Positive-QTOF	splash10-03e9-1697000000-8bd5113f82701e8b2bf8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenohomocystine 40V, Positive-QTOF	splash10-0a4i-8920000000-2a618dbd148065d8149a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenohomocystine 10V, Negative-QTOF	splash10-03di-0094000000-dbf9b8e82b5f00b59f17	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenohomocystine 20V, Negative-QTOF	splash10-03e9-0690000000-52f21bc0e90dfc07fe15	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenohomocystine 40V, Negative-QTOF	splash10-056r-0930000000-e6b78cac09456501277f	2021-10-21	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

FDB007913

KNApSAcK ID

C00015218

Chemspider ID

22904

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

27461

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 Selenohomocystine (HMDB0303138)

MOL for HMDB0303138 (Selenohomocystine)

3D MOL for HMDB0303138 (Selenohomocystine)

3D SDF for HMDB0303138 (Selenohomocystine)

3D-SDF for HMDB0303138 (Selenohomocystine)

PDB for HMDB0303138 (Selenohomocystine)

3D PDB for HMDB0303138 (Selenohomocystine)

SMILES for HMDB0303138 (Selenohomocystine)

INCHI for HMDB0303138 (Selenohomocystine)

Structure for HMDB0303138 (Selenohomocystine)

3D Structure for HMDB0303138 (Selenohomocystine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra