Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 12:25:59 UTC

Update Date

2021-09-24 12:25:59 UTC

HMDB ID

HMDB0304789

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Threoninyl-Aspartate

Description

2-[(2-amino-1,3-dihydroxybutylidene)amino]butanedioic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review a significant number of articles have been published on 2-[(2-amino-1,3-dihydroxybutylidene)amino]butanedioic acid.

Structure

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

HMDB0304789
     RDKit          3D
Threoninyl-Aspartate
 30 29  0  0  0  0  0  0  0  0999 V2000
    3.3758    1.3808    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159    0.6150    0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099   -0.3112    1.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6069   -0.0876   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407   -1.0708   -0.8953 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882   -0.6791   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1656   -1.6120    0.9539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841   -0.3377   -0.6923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863   -0.8651   -0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116    0.2439   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304    1.1406    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032    0.9925    1.5806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5667    2.2039    1.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5398   -1.6727   -1.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6563   -2.2492   -1.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7128   -1.7932   -2.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680    1.7538    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1258    0.7515    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635    2.2272   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001    1.3320    1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306   -0.6861    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5117    0.6907   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647   -1.4828   -0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321   -0.5986   -1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714   -1.2581    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008   -1.4825    0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2119    0.8583   -1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1141   -0.1678    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942    3.1554    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591   -0.9910   -3.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  9 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
 16 30  1  0
M  END


  Mrv1652304032018472D          

 16 15  0  0  0  0            999 V2000
   -1.3184    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   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  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  4  0  0  0
 10  7  2  0  0  0  0
 11  3  1  0  0  0  0
 12  5  2  0  0  0  0
 13  5  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 16  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304789

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C(N)C(O)=NC(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N2O6/c1-3(11)6(9)7(14)10-4(8(15)16)2-5(12)13/h3-4,6,11H,2,9H2,1H3,(H,10,14)(H,12,13)(H,15,16)

> <INCHI_KEY>
IOWJRKAVLALBQB-UHFFFAOYSA-N

> <FORMULA>
C8H14N2O6

> <MOLECULAR_WEIGHT>
234.2066

> <EXACT_MASS>
234.08518619

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.449996262159136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-amino-1,3-dihydroxybutylidene)amino]butanedioic acid

> <ALOGPS_LOGP>
-3.46

> <JCHEM_LOGP>
-4.014116103590838

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.796511526023738

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.692030990972265

> <JCHEM_PKA_STRONGEST_BASIC>
9.078123293037581

> <JCHEM_POLAR_SURFACE_AREA>
153.44

> <JCHEM_REFRACTIVITY>
50.3143

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-amino-1,3-dihydroxybutylidene)amino]butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304789
     RDKit          3D
Threoninyl-Aspartate
 30 29  0  0  0  0  0  0  0  0999 V2000
    3.3758    1.3808    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159    0.6150    0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099   -0.3112    1.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6069   -0.0876   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407   -1.0708   -0.8953 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882   -0.6791   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1656   -1.6120    0.9539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841   -0.3377   -0.6923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863   -0.8651   -0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116    0.2439   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304    1.1406    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032    0.9925    1.5806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5667    2.2039    1.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5398   -1.6727   -1.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6563   -2.2492   -1.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7128   -1.7932   -2.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680    1.7538    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1258    0.7515    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635    2.2272   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001    1.3320    1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306   -0.6861    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5117    0.6907   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647   -1.4828   -0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321   -0.5986   -1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714   -1.2581    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008   -1.4825    0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2119    0.8583   -1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1141   -0.1678    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942    3.1554    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591   -0.9910   -3.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  9 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
 16 30  1  0
M  END

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0      -2.461   5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.127   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.127   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.206   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -2.461   2.310   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       0.206   0.770   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       0.206   5.390   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.541   0.770   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.207  -1.540   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.540   3.080   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.206  -2.310   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4    5                                                       
CONECT    3    1    6   11                                                  
CONECT    4    2    8   10                                                  
CONECT    5    2   12   13                                                  
CONECT    6    3    7    9                                                  
CONECT    7    6   10   14                                                  
CONECT    8    4   15   16                                                  
CONECT    9    6                                                            
CONECT   10    4    7                                                       
CONECT   11    3                                                            
CONECT   12    5                                                            
CONECT   13    5                                                            
CONECT   14    7                                                            
CONECT   15    8                                                            
CONECT   16    8                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0304789
HETATM    1  C1  UNL     1       3.376   1.381   0.563  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.116   0.615   0.825  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.310  -0.311   1.824  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.607  -0.088  -0.427  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.541  -1.071  -0.895  1.00  0.00           N  
HETATM    6  C4  UNL     1       0.288  -0.679  -0.065  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.166  -1.612   0.954  1.00  0.00           O  
HETATM    8  N2  UNL     1      -0.784  -0.338  -0.692  1.00  0.00           N  
HETATM    9  C5  UNL     1      -2.086  -0.865  -0.398  1.00  0.00           C  
HETATM   10  C6  UNL     1      -3.112   0.244  -0.217  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.730   1.141   0.895  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.703   0.992   1.581  1.00  0.00           O  
HETATM   13  O4  UNL     1      -3.567   2.204   1.185  1.00  0.00           O  
HETATM   14  C8  UNL     1      -2.540  -1.673  -1.556  1.00  0.00           C  
HETATM   15  O5  UNL     1      -3.656  -2.249  -1.556  1.00  0.00           O  
HETATM   16  O6  UNL     1      -1.713  -1.793  -2.663  1.00  0.00           O  
HETATM   17  H1  UNL     1       3.768   1.754   1.514  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.126   0.752   0.061  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.164   2.227  -0.149  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.300   1.332   1.112  1.00  0.00           H  
HETATM   21  H5  UNL     1       3.231  -0.686   1.821  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.512   0.691  -1.199  1.00  0.00           H  
HETATM   23  H7  UNL     1       3.065  -1.483  -0.085  1.00  0.00           H  
HETATM   24  H8  UNL     1       3.232  -0.599  -1.503  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.171  -1.258   1.901  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.101  -1.483   0.528  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.212   0.858  -1.127  1.00  0.00           H  
HETATM   28  H12 UNL     1      -4.114  -0.168   0.016  1.00  0.00           H  
HETATM   29  H13 UNL     1      -3.394   3.155   0.848  1.00  0.00           H  
HETATM   30  H14 UNL     1      -1.259  -0.991  -3.094  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4   20
CONECT    3   21
CONECT    4    5    6   22
CONECT    5   23   24
CONECT    6    7    8    8
CONECT    7   25
CONECT    8    9
CONECT    9   10   14   26
CONECT   10   11   27   28
CONECT   11   12   12   13
CONECT   13   29
CONECT   14   15   15   16
CONECT   16   30
END

HMDB0304789
     RDKit          3D
Threoninyl-Aspartate
 30 29  0  0  0  0  0  0  0  0999 V2000
    3.3758    1.3808    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159    0.6150    0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099   -0.3112    1.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6069   -0.0876   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407   -1.0708   -0.8953 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882   -0.6791   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1656   -1.6120    0.9539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841   -0.3377   -0.6923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863   -0.8651   -0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116    0.2439   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304    1.1406    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032    0.9925    1.5806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5667    2.2039    1.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5398   -1.6727   -1.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6563   -2.2492   -1.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7128   -1.7932   -2.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680    1.7538    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1258    0.7515    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635    2.2272   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001    1.3320    1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306   -0.6861    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5117    0.6907   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647   -1.4828   -0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321   -0.5986   -1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714   -1.2581    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008   -1.4825    0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2119    0.8583   -1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1141   -0.1678    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942    3.1554    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591   -0.9910   -3.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  9 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
 16 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[(2-Amino-1,3-dihydroxybutylidene)amino]butanedioate	Generator
L-Threoninyl-L-aspartate	HMDB
T-D Dipeptide	HMDB
TD Dipeptide	HMDB
THR-Asp	HMDB
Threonine aspartate dipeptide	HMDB
Threonine-aspartate dipeptide	HMDB
Threoninylaspartate	HMDB
Threoninyl-aspartic acid	Generator

Chemical Formula

C₈H₁₄N₂O₆

Average Molecular Weight

234.2066

Monoisotopic Molecular Weight

234.08518619

IUPAC Name

2-[(2-amino-1,3-dihydroxybutylidene)amino]butanedioic acid

Traditional Name

2-[(2-amino-1,3-dihydroxybutylidene)amino]butanedioic acid

CAS Registry Number

Not Available

SMILES

CC(O)C(N)C(O)=NC(CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C8H14N2O6/c1-3(11)6(9)7(14)10-4(8(15)16)2-5(12)13/h3-4,6,11H,2,9H2,1H3,(H,10,14)(H,12,13)(H,15,16)

InChI Key

IOWJRKAVLALBQB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Aspartic acid or derivatives
N-acyl-alpha-amino acid
Acyl-homoserine
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Fatty acid
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid
Hydrocarbon derivative
Organic nitrogen compound
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Carbonyl group
Alcohol
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

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	-3.5	ALOGPS
logP	-4	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	2.69	ChemAxon
pKa (Strongest Basic)	9.08	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.44 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	50.31 m³·mol⁻¹	ChemAxon
Polarizability	21.45 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]+	152.17	32859911
AllCCS	[M+H-H2O]+	148.88	32859911
AllCCS	[M+Na]+	156.098	32859911
AllCCS	[M+NH4]+	155.221	32859911
AllCCS	[M-H]-	147.839	32859911
AllCCS	[M+Na-2H]-	148.547	32859911
AllCCS	[M+HCOO]-	149.411	32859911
DeepCCS	[M+H]+	144.961	30932474
DeepCCS	[M-H]-	142.603	30932474
DeepCCS	[M-2H]-	177.805	30932474
DeepCCS	[M+Na]+	153.374	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Threoninyl-Aspartate,5TMS,isomer #1	CC(O[Si](C)(C)C)C(N[Si](C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2130.9	Semi standard non polar	33892256
Threoninyl-Aspartate,5TMS,isomer #1	CC(O[Si](C)(C)C)C(N[Si](C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2175.0	Standard non polar	33892256
Threoninyl-Aspartate,5TMS,isomer #1	CC(O[Si](C)(C)C)C(N[Si](C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2433.0	Standard polar	33892256
Threoninyl-Aspartate,5TMS,isomer #2	CC(O[Si](C)(C)C)C(C(=NC(CC(=O)O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2301.7	Semi standard non polar	33892256
Threoninyl-Aspartate,5TMS,isomer #2	CC(O[Si](C)(C)C)C(C(=NC(CC(=O)O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2248.8	Standard non polar	33892256
Threoninyl-Aspartate,5TMS,isomer #2	CC(O[Si](C)(C)C)C(C(=NC(CC(=O)O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2647.5	Standard polar	33892256
Threoninyl-Aspartate,5TMS,isomer #3	CC(O[Si](C)(C)C)C(C(=NC(CC(=O)O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2311.9	Semi standard non polar	33892256
Threoninyl-Aspartate,5TMS,isomer #3	CC(O[Si](C)(C)C)C(C(=NC(CC(=O)O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2245.0	Standard non polar	33892256
Threoninyl-Aspartate,5TMS,isomer #3	CC(O[Si](C)(C)C)C(C(=NC(CC(=O)O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2515.7	Standard polar	33892256
Threoninyl-Aspartate,5TMS,isomer #4	CC(O[Si](C)(C)C)C(C(O)=NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2335.1	Semi standard non polar	33892256
Threoninyl-Aspartate,5TMS,isomer #4	CC(O[Si](C)(C)C)C(C(O)=NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2274.7	Standard non polar	33892256
Threoninyl-Aspartate,5TMS,isomer #4	CC(O[Si](C)(C)C)C(C(O)=NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2660.4	Standard polar	33892256
Threoninyl-Aspartate,5TMS,isomer #5	CC(O)C(C(=NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2284.6	Semi standard non polar	33892256
Threoninyl-Aspartate,5TMS,isomer #5	CC(O)C(C(=NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2253.9	Standard non polar	33892256
Threoninyl-Aspartate,5TMS,isomer #5	CC(O)C(C(=NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2528.7	Standard polar	33892256
Threoninyl-Aspartate,6TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2331.7	Semi standard non polar	33892256
Threoninyl-Aspartate,6TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2303.8	Standard non polar	33892256
Threoninyl-Aspartate,6TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2364.9	Standard polar	33892256
Threoninyl-Aspartate,5TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3077.5	Semi standard non polar	33892256
Threoninyl-Aspartate,5TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2972.5	Standard non polar	33892256
Threoninyl-Aspartate,5TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2930.8	Standard polar	33892256
Threoninyl-Aspartate,5TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(C(=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3324.2	Semi standard non polar	33892256
Threoninyl-Aspartate,5TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(C(=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3044.8	Standard non polar	33892256
Threoninyl-Aspartate,5TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(C(=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3025.0	Standard polar	33892256
Threoninyl-Aspartate,5TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(C(=NC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3340.9	Semi standard non polar	33892256
Threoninyl-Aspartate,5TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(C(=NC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3054.7	Standard non polar	33892256
Threoninyl-Aspartate,5TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(C(=NC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2939.3	Standard polar	33892256
Threoninyl-Aspartate,5TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(C(O)=NC(CC(=O)O[Si](C)(C)C(C)(C)C)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	3315.5	Semi standard non polar	33892256
Threoninyl-Aspartate,5TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(C(O)=NC(CC(=O)O[Si](C)(C)C(C)(C)C)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	3136.5	Standard non polar	33892256
Threoninyl-Aspartate,5TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(C(O)=NC(CC(=O)O[Si](C)(C)C(C)(C)C)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	3049.0	Standard polar	33892256
Threoninyl-Aspartate,5TBDMS,isomer #5	CC(O)C(C(=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3297.3	Semi standard non polar	33892256
Threoninyl-Aspartate,5TBDMS,isomer #5	CC(O)C(C(=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3081.4	Standard non polar	33892256
Threoninyl-Aspartate,5TBDMS,isomer #5	CC(O)C(C(=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2947.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Threoninyl-Aspartate GC-MS (Non-derivatized) - 70eV, Positive	splash10-03l4-9610000000-7d3c480b9b22f2f9e8be	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Threoninyl-Aspartate GC-MS (3 TMS) - 70eV, Positive	splash10-00as-8829300000-f557c319e8db41ce0e14	2017-10-06	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 - Threoninyl-Aspartate 10V, Positive-QTOF	splash10-014j-2890000000-e3b0a37b164ada1713bb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threoninyl-Aspartate 20V, Positive-QTOF	splash10-0600-7920000000-567a159e94510de5f402	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threoninyl-Aspartate 40V, Positive-QTOF	splash10-0a4i-9200000000-683620f363a767de2113	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threoninyl-Aspartate 10V, Negative-QTOF	splash10-00sr-2980000000-72e473dc8275a072b98f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threoninyl-Aspartate 20V, Negative-QTOF	splash10-00di-4910000000-597e20a9bf10575af064	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threoninyl-Aspartate 40V, Negative-QTOF	splash10-00di-9300000000-e37d5fe149d7d0745e09	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threoninyl-Aspartate 10V, Positive-QTOF	splash10-0079-7490000000-be66a6b28f76c0674f9b	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threoninyl-Aspartate 20V, Positive-QTOF	splash10-0q29-9700000000-72d62f82833425bc8563	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threoninyl-Aspartate 40V, Positive-QTOF	splash10-06ri-9100000000-4dcd40825ffaccfa62f4	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threoninyl-Aspartate 10V, Negative-QTOF	splash10-001i-1900000000-a85ddfa935fa703f54c8	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threoninyl-Aspartate 20V, Negative-QTOF	splash10-001r-6900000000-63c015ba063234877561	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threoninyl-Aspartate 40V, Negative-QTOF	splash10-0006-9100000000-e9f95a08ce1efa81428c	2021-10-22	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

FDB098226

KNApSAcK ID

Not Available

Chemspider ID

2529564

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3280446

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 Threoninyl-Aspartate (HMDB0304789)

MOL for HMDB0304789 (Threoninyl-Aspartate)

3D MOL for HMDB0304789 (Threoninyl-Aspartate)

3D SDF for HMDB0304789 (Threoninyl-Aspartate)

3D-SDF for HMDB0304789 (Threoninyl-Aspartate)

PDB for HMDB0304789 (Threoninyl-Aspartate)

3D PDB for HMDB0304789 (Threoninyl-Aspartate)

SMILES for HMDB0304789 (Threoninyl-Aspartate)

INCHI for HMDB0304789 (Threoninyl-Aspartate)

Structure for HMDB0304789 (Threoninyl-Aspartate)

3D Structure for HMDB0304789 (Threoninyl-Aspartate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra