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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-10-29 15:18:55 UTC

Update Date

2021-09-14 15:18:10 UTC

HMDB ID

HMDB0011169

Secondary Accession Numbers

HMDB11169

Metabolite Identification

Common Name

L-beta-aspartyl-L-threonine

Description

L-beta-aspartyl-L-threonine 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. L-beta-aspartyl-L-threonine 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 L-beta-aspartyl-L-threonine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on L-beta-aspartyl-L-threonine.

Structure

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

HMDB0011169
     RDKit          3D
L-beta-aspartyl-L-threonine
 30 29  0  0  0  0  0  0  0  0999 V2000
    3.4531   -1.2968   -1.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451   -0.7428   -1.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922   -1.8645   -1.6633 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899    0.1469   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273    0.6055   -0.5049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675    0.2647    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166   -0.4766    1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577    0.7657    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303    0.2775    1.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7059   -1.1700    1.7937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9794    0.8624    1.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1073    2.0988    1.6458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0976    0.0653    1.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7217    1.2749   -0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2606    2.4417   -0.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008    1.1255   -0.5727 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9311   -1.1997   -0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4741   -2.3955   -1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1046   -0.8247   -2.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696   -0.2534   -2.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514   -2.6002   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472   -0.4956    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808    1.2197   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511    1.8889    0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4114    0.4496   -0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1110    0.6831    2.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3656   -1.4593    1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201   -1.4670    2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9092    0.2323    1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813    1.8436   -1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  4 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
  8 24  1  0
  8 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


  Mrv0541 02241201212D          

 16 15  0  0  0  0            999 V2000
   13.0323   -8.7298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8812   -9.5548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7474  -10.7868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1719  -10.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3174   -9.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7474   -9.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1719   -9.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0323   -9.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4625   -9.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5963   -9.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5963  -10.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8812  -11.1993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3115   -9.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0264   -9.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3115   -8.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3115  -11.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10  2  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011169

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
XPMVVZFGFJOFSL-UHFFFAOYSA-N

> <FORMULA>
C8H14N2O6

> <MOLECULAR_WEIGHT>
234.2066

> <EXACT_MASS>
234.08518619

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
21.385095426121456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-amino-3-carboxypropanamido)-3-hydroxybutanoic acid

> <ALOGPS_LOGP>
-3.42

> <JCHEM_LOGP>
-4.753798117226593

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.644242336863244

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7890152674160706

> <JCHEM_PKA_STRONGEST_BASIC>
8.433189723533543

> <JCHEM_POLAR_SURFACE_AREA>
149.94999999999996

> <JCHEM_REFRACTIVITY>
49.7926

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-amino-3-carboxypropanamido)-3-hydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011169
     RDKit          3D
L-beta-aspartyl-L-threonine
 30 29  0  0  0  0  0  0  0  0999 V2000
    3.4531   -1.2968   -1.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451   -0.7428   -1.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922   -1.8645   -1.6633 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899    0.1469   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273    0.6055   -0.5049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675    0.2647    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166   -0.4766    1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577    0.7657    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303    0.2775    1.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7059   -1.1700    1.7937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9794    0.8624    1.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1073    2.0988    1.6458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0976    0.0653    1.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7217    1.2749   -0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2606    2.4417   -0.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008    1.1255   -0.5727 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9311   -1.1997   -0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4741   -2.3955   -1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1046   -0.8247   -2.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696   -0.2534   -2.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514   -2.6002   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472   -0.4956    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808    1.2197   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511    1.8889    0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4114    0.4496   -0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1110    0.6831    2.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3656   -1.4593    1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201   -1.4670    2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9092    0.2323    1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813    1.8436   -1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  4 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
  8 24  1  0
  8 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                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      24.327 -16.296   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0      29.645 -17.836   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0      25.662 -20.135   0.000  0.00  0.00           N+0
HETATM    4  O   UNK     0      28.321 -20.135   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      22.992 -18.595   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      25.662 -18.595   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.321 -18.595   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.327 -17.836   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.997 -17.836   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.980 -18.595   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.980 -20.135   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      29.645 -20.905   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      32.315 -17.825   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      33.649 -18.595   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      32.315 -16.285   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      32.315 -20.895   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    7   10                                                       
CONECT    3    6                                                            
CONECT    4    7                                                            
CONECT    5    8                                                            
CONECT    6    3    8    9                                                  
CONECT    7    2    4    9                                                  
CONECT    8    1    5    6                                                  
CONECT    9    6    7                                                       
CONECT   10   11   13    2                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11                                                            
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0011169
HETATM    1  C1  UNL     1       3.453  -1.297  -1.744  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.045  -0.743  -1.763  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.192  -1.865  -1.663  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.790   0.147  -0.568  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.427   0.606  -0.505  1.00  0.00           N  
HETATM    6  C4  UNL     1      -0.468   0.265   0.537  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.117  -0.477   1.493  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.858   0.766   0.550  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.630   0.278   1.753  1.00  0.00           C  
HETATM   10  N2  UNL     1      -2.706  -1.170   1.794  1.00  0.00           N  
HETATM   11  C7  UNL     1      -3.979   0.862   1.687  1.00  0.00           C  
HETATM   12  O3  UNL     1      -4.107   2.099   1.646  1.00  0.00           O  
HETATM   13  O4  UNL     1      -5.098   0.065   1.672  1.00  0.00           O  
HETATM   14  C8  UNL     1       2.722   1.275  -0.527  1.00  0.00           C  
HETATM   15  O5  UNL     1       2.261   2.442  -0.448  1.00  0.00           O  
HETATM   16  O6  UNL     1       4.101   1.126  -0.573  1.00  0.00           O  
HETATM   17  H1  UNL     1       3.931  -1.200  -0.738  1.00  0.00           H  
HETATM   18  H2  UNL     1       3.474  -2.396  -1.981  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.105  -0.825  -2.506  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.870  -0.253  -2.721  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.651  -2.600  -1.149  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.947  -0.496   0.344  1.00  0.00           H  
HETATM   23  H7  UNL     1       0.081   1.220  -1.265  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.851   1.889   0.626  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.411   0.450  -0.373  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.111   0.683   2.648  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.366  -1.459   1.025  1.00  0.00           H  
HETATM   28  H12 UNL     1      -3.120  -1.467   2.682  1.00  0.00           H  
HETATM   29  H13 UNL     1      -5.909   0.232   1.098  1.00  0.00           H  
HETATM   30  H14 UNL     1       4.681   1.844  -1.031  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4   20
CONECT    3   21
CONECT    4    5   14   22
CONECT    5    6   23
CONECT    6    7    7    8
CONECT    8    9   24   25
CONECT    9   10   11   26
CONECT   10   27   28
CONECT   11   12   12   13
CONECT   13   29
CONECT   14   15   15   16
CONECT   16   30
END

HMDB0011169
     RDKit          3D
L-beta-aspartyl-L-threonine
 30 29  0  0  0  0  0  0  0  0999 V2000
    3.4531   -1.2968   -1.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451   -0.7428   -1.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922   -1.8645   -1.6633 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899    0.1469   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273    0.6055   -0.5049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675    0.2647    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166   -0.4766    1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577    0.7657    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303    0.2775    1.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7059   -1.1700    1.7937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9794    0.8624    1.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1073    2.0988    1.6458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0976    0.0653    1.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7217    1.2749   -0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2606    2.4417   -0.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008    1.1255   -0.5727 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9311   -1.1997   -0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4741   -2.3955   -1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1046   -0.8247   -2.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696   -0.2534   -2.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514   -2.6002   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472   -0.4956    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808    1.2197   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511    1.8889    0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4114    0.4496   -0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1110    0.6831    2.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3656   -1.4593    1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201   -1.4670    2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9092    0.2323    1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813    1.8436   -1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  4 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
  8 24  1  0
  8 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 NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-b-Aspartyl-L-threonine	Generator
L-Β-aspartyl-L-threonine	Generator
2-[(3-Amino-3-carboxy-1-hydroxypropylidene)amino]-3-hydroxybutanoate	Generator, HMDB

Chemical Formula

C₈H₁₄N₂O₆

Average Molecular Weight

234.2066

Monoisotopic Molecular Weight

234.08518619

IUPAC Name

2-(3-amino-3-carboxypropanamido)-3-hydroxybutanoic acid

Traditional Name

2-(3-amino-3-carboxypropanamido)-3-hydroxybutanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

XPMVVZFGFJOFSL-UHFFFAOYSA-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
Asparagine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Beta-hydroxy acid
Short-chain hydroxy acid
Dicarboxylic acid or derivatives
Fatty amide
Hydroxy acid
N-acyl-amine
Fatty acyl
Fatty acid
Amino acid or derivatives
Secondary carboxylic acid amide
Amino acid
Secondary alcohol
Carboxamide group
Carboxylic acid derivative
Carboxylic acid
Organonitrogen compound
Alcohol
Organic oxide
Organic nitrogen compound
Primary aliphatic amine
Carbonyl group
Organopnictogen compound
Organooxygen compound
Primary amine
Organic oxygen compound
Hydrocarbon derivative
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0011169)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

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	24.4 g/L	ALOGPS
logP	-3.4	ALOGPS
logP	-4.8	ChemAxon
logS	-0.98	ALOGPS
pKa (Strongest Acidic)	1.79	ChemAxon
pKa (Strongest Basic)	8.43	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	149.95 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	49.79 m³·mol⁻¹	ChemAxon
Polarizability	21.39 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	154.272	31661259
DarkChem	[M-H]-	146.81	31661259
DeepCCS	[M+H]+	145.833	30932474
DeepCCS	[M-H]-	143.475	30932474
DeepCCS	[M-2H]-	178.73	30932474
DeepCCS	[M+Na]+	154.268	30932474
AllCCS	[M+H]+	151.4	32859911
AllCCS	[M+H-H2O]+	148.1	32859911
AllCCS	[M+NH4]+	154.4	32859911
AllCCS	[M+Na]+	155.3	32859911
AllCCS	[M-H]-	147.5	32859911
AllCCS	[M+Na-2H]-	148.2	32859911
AllCCS	[M+HCOO]-	148.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-beta-aspartyl-L-threonine	CC(O)C(NC(=O)CC(N)C(O)=O)C(O)=O	3270.1	Standard polar	33892256
L-beta-aspartyl-L-threonine	CC(O)C(NC(=O)CC(N)C(O)=O)C(O)=O	1745.7	Standard non polar	33892256
L-beta-aspartyl-L-threonine	CC(O)C(NC(=O)CC(N)C(O)=O)C(O)=O	2332.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-beta-aspartyl-L-threonine,1TMS,isomer #1	CC(O[Si](C)(C)C)C(NC(=O)CC(N)C(=O)O)C(=O)O	2079.4	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,1TMS,isomer #2	CC(O)C(NC(=O)CC(N)C(=O)O[Si](C)(C)C)C(=O)O	2088.1	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,1TMS,isomer #3	CC(O)C(NC(=O)CC(N)C(=O)O)C(=O)O[Si](C)(C)C	2070.0	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,1TMS,isomer #4	CC(O)C(NC(=O)CC(N[Si](C)(C)C)C(=O)O)C(=O)O	2120.1	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,1TMS,isomer #5	CC(O)C(C(=O)O)N(C(=O)CC(N)C(=O)O)[Si](C)(C)C	2101.1	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,2TMS,isomer #1	CC(O[Si](C)(C)C)C(NC(=O)CC(N)C(=O)O[Si](C)(C)C)C(=O)O	2098.6	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,2TMS,isomer #10	CC(O)C(C(=O)O)N(C(=O)CC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2192.5	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,2TMS,isomer #11	CC(O)C(NC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2326.8	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,2TMS,isomer #2	CC(O[Si](C)(C)C)C(NC(=O)CC(N)C(=O)O)C(=O)O[Si](C)(C)C	2073.7	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,2TMS,isomer #3	CC(O[Si](C)(C)C)C(NC(=O)CC(N[Si](C)(C)C)C(=O)O)C(=O)O	2163.1	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,2TMS,isomer #4	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)CC(N)C(=O)O)[Si](C)(C)C	2147.4	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,2TMS,isomer #5	CC(O)C(NC(=O)CC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2091.9	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,2TMS,isomer #6	CC(O)C(NC(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2170.3	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,2TMS,isomer #7	CC(O)C(C(=O)O)N(C(=O)CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2107.5	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,2TMS,isomer #8	CC(O)C(NC(=O)CC(N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2173.6	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,2TMS,isomer #9	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)CC(N)C(=O)O)[Si](C)(C)C	2115.3	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,3TMS,isomer #1	CC(O[Si](C)(C)C)C(NC(=O)CC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2102.9	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,3TMS,isomer #10	CC(O)C(C(=O)O)N(C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2183.6	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,3TMS,isomer #11	CC(O)C(NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2316.8	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,3TMS,isomer #12	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)CC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2190.6	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,3TMS,isomer #13	CC(O)C(NC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2331.9	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,3TMS,isomer #14	CC(O)C(C(=O)O)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2343.9	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,3TMS,isomer #2	CC(O[Si](C)(C)C)C(NC(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2174.4	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,3TMS,isomer #3	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2156.9	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,3TMS,isomer #4	CC(O[Si](C)(C)C)C(NC(=O)CC(N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2161.9	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,3TMS,isomer #5	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)CC(N)C(=O)O)[Si](C)(C)C	2154.0	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,3TMS,isomer #6	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)CC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2218.7	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,3TMS,isomer #7	CC(O[Si](C)(C)C)C(NC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2329.8	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,3TMS,isomer #8	CC(O)C(NC(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2178.2	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,3TMS,isomer #9	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2128.5	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,4TMS,isomer #1	CC(O[Si](C)(C)C)C(NC(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2190.2	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,4TMS,isomer #1	CC(O[Si](C)(C)C)C(NC(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2191.9	Standard non polar	33892256
L-beta-aspartyl-L-threonine,4TMS,isomer #1	CC(O[Si](C)(C)C)C(NC(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2496.9	Standard polar	33892256
L-beta-aspartyl-L-threonine,4TMS,isomer #10	CC(O)C(C(=O)O)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2309.8	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,4TMS,isomer #10	CC(O)C(C(=O)O)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2297.4	Standard non polar	33892256
L-beta-aspartyl-L-threonine,4TMS,isomer #10	CC(O)C(C(=O)O)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2772.8	Standard polar	33892256
L-beta-aspartyl-L-threonine,4TMS,isomer #11	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2312.3	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,4TMS,isomer #11	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2303.3	Standard non polar	33892256
L-beta-aspartyl-L-threonine,4TMS,isomer #11	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2776.4	Standard polar	33892256
L-beta-aspartyl-L-threonine,4TMS,isomer #2	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2178.9	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,4TMS,isomer #2	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2194.0	Standard non polar	33892256
L-beta-aspartyl-L-threonine,4TMS,isomer #2	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2858.6	Standard polar	33892256
L-beta-aspartyl-L-threonine,4TMS,isomer #3	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2209.0	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,4TMS,isomer #3	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2231.9	Standard non polar	33892256
L-beta-aspartyl-L-threonine,4TMS,isomer #3	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2617.3	Standard polar	33892256
L-beta-aspartyl-L-threonine,4TMS,isomer #4	CC(O[Si](C)(C)C)C(NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2314.8	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,4TMS,isomer #4	CC(O[Si](C)(C)C)C(NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2247.9	Standard non polar	33892256
L-beta-aspartyl-L-threonine,4TMS,isomer #4	CC(O[Si](C)(C)C)C(NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2716.2	Standard polar	33892256
L-beta-aspartyl-L-threonine,4TMS,isomer #5	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)CC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2215.2	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,4TMS,isomer #5	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)CC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2216.5	Standard non polar	33892256
L-beta-aspartyl-L-threonine,4TMS,isomer #5	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)CC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2648.1	Standard polar	33892256
L-beta-aspartyl-L-threonine,4TMS,isomer #6	CC(O[Si](C)(C)C)C(NC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2320.9	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,4TMS,isomer #6	CC(O[Si](C)(C)C)C(NC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2269.4	Standard non polar	33892256
L-beta-aspartyl-L-threonine,4TMS,isomer #6	CC(O[Si](C)(C)C)C(NC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2676.9	Standard polar	33892256
L-beta-aspartyl-L-threonine,4TMS,isomer #7	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2359.5	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,4TMS,isomer #7	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2311.6	Standard non polar	33892256
L-beta-aspartyl-L-threonine,4TMS,isomer #7	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2788.0	Standard polar	33892256
L-beta-aspartyl-L-threonine,4TMS,isomer #8	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2181.3	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,4TMS,isomer #8	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2214.2	Standard non polar	33892256
L-beta-aspartyl-L-threonine,4TMS,isomer #8	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2601.9	Standard polar	33892256
L-beta-aspartyl-L-threonine,4TMS,isomer #9	CC(O)C(NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2324.6	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,4TMS,isomer #9	CC(O)C(NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2232.5	Standard non polar	33892256
L-beta-aspartyl-L-threonine,4TMS,isomer #9	CC(O)C(NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2687.9	Standard polar	33892256
L-beta-aspartyl-L-threonine,5TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2217.5	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,5TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2269.7	Standard non polar	33892256
L-beta-aspartyl-L-threonine,5TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2362.7	Standard polar	33892256
L-beta-aspartyl-L-threonine,5TMS,isomer #2	CC(O[Si](C)(C)C)C(NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2325.5	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,5TMS,isomer #2	CC(O[Si](C)(C)C)C(NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2292.6	Standard non polar	33892256
L-beta-aspartyl-L-threonine,5TMS,isomer #2	CC(O[Si](C)(C)C)C(NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2430.4	Standard polar	33892256
L-beta-aspartyl-L-threonine,5TMS,isomer #3	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2343.5	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,5TMS,isomer #3	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2345.5	Standard non polar	33892256
L-beta-aspartyl-L-threonine,5TMS,isomer #3	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2525.4	Standard polar	33892256
L-beta-aspartyl-L-threonine,5TMS,isomer #4	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2336.3	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,5TMS,isomer #4	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2353.4	Standard non polar	33892256
L-beta-aspartyl-L-threonine,5TMS,isomer #4	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2519.0	Standard polar	33892256
L-beta-aspartyl-L-threonine,5TMS,isomer #5	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2321.5	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,5TMS,isomer #5	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2329.6	Standard non polar	33892256
L-beta-aspartyl-L-threonine,5TMS,isomer #5	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2513.2	Standard polar	33892256
L-beta-aspartyl-L-threonine,6TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2372.9	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,6TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2388.4	Standard non polar	33892256
L-beta-aspartyl-L-threonine,6TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2354.1	Standard polar	33892256
L-beta-aspartyl-L-threonine,1TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)CC(N)C(=O)O)C(=O)O	2307.6	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,1TBDMS,isomer #2	CC(O)C(NC(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2328.9	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,1TBDMS,isomer #3	CC(O)C(NC(=O)CC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2315.1	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,1TBDMS,isomer #4	CC(O)C(NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	2356.0	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,1TBDMS,isomer #5	CC(O)C(C(=O)O)N(C(=O)CC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2352.3	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2547.1	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,2TBDMS,isomer #10	CC(O)C(C(=O)O)N(C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2632.1	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,2TBDMS,isomer #11	CC(O)C(NC(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2705.9	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,2TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)CC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2531.4	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,2TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	2583.6	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,2TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)CC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2585.7	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,2TBDMS,isomer #5	CC(O)C(NC(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2554.5	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,2TBDMS,isomer #6	CC(O)C(NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2604.9	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,2TBDMS,isomer #7	CC(O)C(C(=O)O)N(C(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2561.5	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,2TBDMS,isomer #8	CC(O)C(NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2602.7	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,2TBDMS,isomer #9	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2567.1	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2756.8	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,3TBDMS,isomer #10	CC(O)C(C(=O)O)N(C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2836.4	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,3TBDMS,isomer #11	CC(O)C(NC(=O)CC(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	2980.3	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,3TBDMS,isomer #12	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2848.8	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,3TBDMS,isomer #13	CC(O)C(NC(=O)CC(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	2973.2	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,3TBDMS,isomer #14	CC(O)C(C(=O)O)N(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2959.0	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2819.1	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,3TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2800.9	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,3TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2816.9	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,3TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2791.3	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,3TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2866.6	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,3TBDMS,isomer #7	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2960.6	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,3TBDMS,isomer #8	CC(O)C(NC(=O)CC(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	2825.9	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,3TBDMS,isomer #9	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2760.8	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)CC(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	3007.1	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)CC(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	2892.3	Standard non polar	33892256
L-beta-aspartyl-L-threonine,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)CC(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	2916.0	Standard polar	33892256
L-beta-aspartyl-L-threonine,4TBDMS,isomer #10	CC(O)C(C(=O)O)N(C(=O)CC(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)[Si](C)(C)C(C)(C)C	3182.5	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,4TBDMS,isomer #10	CC(O)C(C(=O)O)N(C(=O)CC(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)[Si](C)(C)C(C)(C)C	2964.1	Standard non polar	33892256
L-beta-aspartyl-L-threonine,4TBDMS,isomer #10	CC(O)C(C(=O)O)N(C(=O)CC(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)[Si](C)(C)C(C)(C)C	3038.8	Standard polar	33892256
L-beta-aspartyl-L-threonine,4TBDMS,isomer #11	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3180.9	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,4TBDMS,isomer #11	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2954.5	Standard non polar	33892256
L-beta-aspartyl-L-threonine,4TBDMS,isomer #11	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3046.9	Standard polar	33892256
L-beta-aspartyl-L-threonine,4TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2980.7	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,4TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2926.6	Standard non polar	33892256
L-beta-aspartyl-L-threonine,4TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3100.2	Standard polar	33892256
L-beta-aspartyl-L-threonine,4TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3045.3	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,4TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2915.4	Standard non polar	33892256
L-beta-aspartyl-L-threonine,4TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2973.4	Standard polar	33892256
L-beta-aspartyl-L-threonine,4TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)CC(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	3196.9	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,4TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)CC(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	2940.1	Standard non polar	33892256
L-beta-aspartyl-L-threonine,4TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)CC(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	3007.0	Standard polar	33892256
L-beta-aspartyl-L-threonine,4TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3052.6	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,4TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2920.1	Standard non polar	33892256
L-beta-aspartyl-L-threonine,4TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2999.1	Standard polar	33892256
L-beta-aspartyl-L-threonine,4TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)CC(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	3186.8	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,4TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)CC(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	2926.8	Standard non polar	33892256
L-beta-aspartyl-L-threonine,4TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)CC(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	2979.9	Standard polar	33892256
L-beta-aspartyl-L-threonine,4TBDMS,isomer #7	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3209.7	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,4TBDMS,isomer #7	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2951.7	Standard non polar	33892256
L-beta-aspartyl-L-threonine,4TBDMS,isomer #7	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3053.2	Standard polar	33892256
L-beta-aspartyl-L-threonine,4TBDMS,isomer #8	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3018.7	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,4TBDMS,isomer #8	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2915.5	Standard non polar	33892256
L-beta-aspartyl-L-threonine,4TBDMS,isomer #8	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2966.9	Standard polar	33892256
L-beta-aspartyl-L-threonine,4TBDMS,isomer #9	CC(O)C(NC(=O)CC(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[Si](C)(C)C(C)(C)C	3194.5	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,4TBDMS,isomer #9	CC(O)C(NC(=O)CC(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[Si](C)(C)C(C)(C)C	2930.3	Standard non polar	33892256
L-beta-aspartyl-L-threonine,4TBDMS,isomer #9	CC(O)C(NC(=O)CC(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[Si](C)(C)C(C)(C)C	2977.4	Standard polar	33892256
L-beta-aspartyl-L-threonine,5TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3221.5	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,5TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3118.8	Standard non polar	33892256
L-beta-aspartyl-L-threonine,5TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2914.4	Standard polar	33892256
L-beta-aspartyl-L-threonine,5TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)CC(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[Si](C)(C)C(C)(C)C	3388.0	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,5TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)CC(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[Si](C)(C)C(C)(C)C	3144.4	Standard non polar	33892256
L-beta-aspartyl-L-threonine,5TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)CC(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[Si](C)(C)C(C)(C)C	2917.5	Standard polar	33892256
L-beta-aspartyl-L-threonine,5TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)CC(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)[Si](C)(C)C(C)(C)C	3415.7	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,5TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)CC(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)[Si](C)(C)C(C)(C)C	3173.0	Standard non polar	33892256
L-beta-aspartyl-L-threonine,5TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)CC(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)[Si](C)(C)C(C)(C)C	2964.7	Standard polar	33892256
L-beta-aspartyl-L-threonine,5TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3406.7	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,5TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3169.5	Standard non polar	33892256
L-beta-aspartyl-L-threonine,5TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2963.3	Standard polar	33892256
L-beta-aspartyl-L-threonine,5TBDMS,isomer #5	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(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)[Si](C)(C)C(C)(C)C	3370.0	Semi standard non polar	33892256
L-beta-aspartyl-L-threonine,5TBDMS,isomer #5	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(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)[Si](C)(C)C(C)(C)C	3179.1	Standard non polar	33892256
L-beta-aspartyl-L-threonine,5TBDMS,isomer #5	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(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)[Si](C)(C)C(C)(C)C	2960.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-threonine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00rf-9600000000-8b28f2d103b0d5c6735c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-threonine GC-MS (3 TMS) - 70eV, Positive	splash10-000f-9051100000-321f69d978d635f5206d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-threonine 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 - L-beta-aspartyl-L-threonine 10V, Positive-QTOF	splash10-01bi-0970000000-e99e6c4dfac165fd0098	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-threonine 20V, Positive-QTOF	splash10-00di-2910000000-73140376a895a932039b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-threonine 40V, Positive-QTOF	splash10-0fkc-7900000000-dffeeaf2c7c00b32406d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-threonine 10V, Negative-QTOF	splash10-00s9-1980000000-7501e1e7da7d911bd316	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-threonine 20V, Negative-QTOF	splash10-00xr-2910000000-993727ccc89b7ad7a07a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-threonine 40V, Negative-QTOF	splash10-00di-9600000000-39dc5ff7587778b1af82	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-threonine 10V, Positive-QTOF	splash10-014i-0690000000-956b7758fd45bd834a83	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-threonine 20V, Positive-QTOF	splash10-00xr-8900000000-27180dc3225e4d83e514	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-threonine 40V, Positive-QTOF	splash10-00y3-9300000000-79be7b78e69d3145e0b4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-threonine 10V, Negative-QTOF	splash10-0zgi-3930000000-d93845d9d6d4e3f35f5c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-threonine 20V, Negative-QTOF	splash10-0v4i-6900000000-bfb33e6660b46819d315	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-threonine 40V, Negative-QTOF	splash10-0006-9000000000-fed34d61b141f786305b	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)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB027943

KNApSAcK ID

Not Available

Chemspider ID

35032072

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53480674

PDB ID

Not Available

ChEBI ID

174199

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

Jandke J, Spiteller G: Dipeptide analysis in human urine. J Chromatogr. 1986 Oct 31;382:39-45. [PubMed:3782411 ]

Showing metabocard for L-beta-aspartyl-L-threonine (HMDB0011169)

MOL for HMDB0011169 (L-beta-aspartyl-L-threonine)

3D MOL for HMDB0011169 (L-beta-aspartyl-L-threonine)

3D SDF for HMDB0011169 (L-beta-aspartyl-L-threonine)

3D-SDF for HMDB0011169 (L-beta-aspartyl-L-threonine)

PDB for HMDB0011169 (L-beta-aspartyl-L-threonine)

3D PDB for HMDB0011169 (L-beta-aspartyl-L-threonine)

SMILES for HMDB0011169 (L-beta-aspartyl-L-threonine)

INCHI for HMDB0011169 (L-beta-aspartyl-L-threonine)

Structure for HMDB0011169 (L-beta-aspartyl-L-threonine)

3D Structure for HMDB0011169 (L-beta-aspartyl-L-threonine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra