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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:28 UTC

Update Date

2022-09-22 18:34:23 UTC

HMDB ID

HMDB0029042

Secondary Accession Numbers

HMDB29042

Metabolite Identification

Common Name

Serylisoleucine

Description

Serylisoleucine, also known as SI or L-ser-L-ile, 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. Serylisoleucine 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 serylisoleucine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Serylisoleucine.

Structure

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

HMDB0029042
     RDKit          3D
Serylisoleucine
 33 32  0  0  0  0  0  0  0  0999 V2000
   -3.1885    0.1032    1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394   -0.3785    0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436    0.1834   -0.5893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8557   -0.1726   -1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653   -0.4241   -1.1788 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6191   -0.0492   -0.3026 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602   -0.9826    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3136   -2.2370    0.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472   -0.4932    1.2330 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2861   -1.6014    1.8027 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622    0.4741    0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3744    0.9508    1.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2594    0.2323   -2.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452    0.9639   -2.6367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1292    0.0701   -3.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6400    1.0009    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0251    0.4140    2.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318   -0.7318    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695   -1.4982    0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760   -0.0104    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5822    1.2616   -0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9717    0.6712   -2.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -0.2769   -1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959   -1.0668   -2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669   -1.5236   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775    0.9670   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706    0.0812    2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864   -2.4504    1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535   -1.3746    2.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200   -0.0091   -0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8687    1.3199    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346    1.4214    2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428   -0.7763   -4.1212 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  1
  4 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  6
  6 26  1  0
  9 27  1  1
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 15 33  1  0
M  END


  Mrv1652304062014112D          

 15 14  0  0  0  0            999 V2000
 2501.4720 2500.4940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.4720 2501.3195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1849 2501.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8998 2501.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1849 2502.5588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.4720 2502.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7572 2502.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8998 2502.9703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7572 2500.0822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.0424 2500.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.3253 2500.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7572 2499.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1869 2500.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.9019 2500.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1869 2499.2568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  1  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029042

> <DATABASE_NAME>
hmdb

> <SMILES>
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N2O4/c1-3-5(2)7(9(14)15)11-8(13)6(10)4-12/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t5-,6-,7-/m0/s1

> <INCHI_KEY>
BXLYSRPHVMCOPS-ACZMJKKPSA-N

> <FORMULA>
C9H18N2O4

> <MOLECULAR_WEIGHT>
218.253

> <EXACT_MASS>
218.126657068

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.41194909295308

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-methylpentanoic acid

> <ALOGPS_LOGP>
-2.43

> <JCHEM_LOGP>
-3.093997432237988

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.532435858489169

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.767420306931801

> <JCHEM_PKA_STRONGEST_BASIC>
7.849374451812914

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
52.935

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029042
     RDKit          3D
Serylisoleucine
 33 32  0  0  0  0  0  0  0  0999 V2000
   -3.1885    0.1032    1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394   -0.3785    0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436    0.1834   -0.5893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8557   -0.1726   -1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653   -0.4241   -1.1788 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6191   -0.0492   -0.3026 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602   -0.9826    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3136   -2.2370    0.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472   -0.4932    1.2330 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2861   -1.6014    1.8027 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622    0.4741    0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3744    0.9508    1.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2594    0.2323   -2.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452    0.9639   -2.6367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1292    0.0701   -3.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6400    1.0009    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0251    0.4140    2.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318   -0.7318    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695   -1.4982    0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760   -0.0104    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5822    1.2616   -0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9717    0.6712   -2.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -0.2769   -1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959   -1.0668   -2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669   -1.5236   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775    0.9670   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706    0.0812    2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864   -2.4504    1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535   -1.3746    2.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200   -0.0091   -0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8687    1.3199    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346    1.4214    2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428   -0.7763   -4.1212 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  1
  4 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  6
  6 26  1  0
  9 27  1  1
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 15 33  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0    4669.4144667.589   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4669.4144669.130   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4670.7454669.902   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    4672.0804669.130   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    4670.7454671.443   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4669.4144672.211   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    4668.0804671.443   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0    4672.0804672.211   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0    4668.0804666.820   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    4666.7464667.589   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    4665.4074666.820   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    4668.0804665.279   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    4670.7494666.820   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0    4672.0844667.589   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    4670.7494665.279   0.000  0.00  0.00           O+0
CONECT    1    2    9   13                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    1   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9                                                            
CONECT   13    1   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0029042
HETATM    1  C1  UNL     1      -3.188   0.103   1.454  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.939  -0.379   0.799  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.744   0.183  -0.589  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.856  -0.173  -1.528  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.465  -0.424  -1.179  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.619  -0.049  -0.303  1.00  0.00           N  
HETATM    7  C6  UNL     1       1.460  -0.983   0.352  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.314  -2.237   0.210  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.547  -0.493   1.233  1.00  0.00           C  
HETATM   10  N2  UNL     1       3.286  -1.601   1.803  1.00  0.00           N  
HETATM   11  C8  UNL     1       3.462   0.474   0.514  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.374   0.951   1.461  1.00  0.00           O  
HETATM   13  C9  UNL     1      -0.259   0.232  -2.486  1.00  0.00           C  
HETATM   14  O3  UNL     1       0.745   0.964  -2.637  1.00  0.00           O  
HETATM   15  O4  UNL     1      -1.129   0.070  -3.545  1.00  0.00           O  
HETATM   16  H1  UNL     1      -3.640   1.001   0.953  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.025   0.414   2.514  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.932  -0.732   1.453  1.00  0.00           H  
HETATM   19  H4  UNL     1      -1.869  -1.498   0.801  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.076  -0.010   1.409  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.582   1.262  -0.515  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.972   0.671  -2.242  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.836  -0.277  -1.024  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.596  -1.067  -2.127  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.567  -1.524  -1.282  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.778   0.967  -0.155  1.00  0.00           H  
HETATM   27  H12 UNL     1       2.071   0.081   2.067  1.00  0.00           H  
HETATM   28  H13 UNL     1       2.686  -2.450   1.899  1.00  0.00           H  
HETATM   29  H14 UNL     1       3.653  -1.375   2.751  1.00  0.00           H  
HETATM   30  H15 UNL     1       4.020  -0.009  -0.301  1.00  0.00           H  
HETATM   31  H16 UNL     1       2.869   1.320   0.162  1.00  0.00           H  
HETATM   32  H17 UNL     1       3.935   1.421   2.200  1.00  0.00           H  
HETATM   33  H18 UNL     1      -1.143  -0.776  -4.121  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4    5   21
CONECT    4   22   23   24
CONECT    5    6   13   25
CONECT    6    7   26
CONECT    7    8    8    9
CONECT    9   10   11   27
CONECT   10   28   29
CONECT   11   12   30   31
CONECT   12   32
CONECT   13   14   14   15
CONECT   15   33
END

HMDB0029042
     RDKit          3D
Serylisoleucine
 33 32  0  0  0  0  0  0  0  0999 V2000
   -3.1885    0.1032    1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394   -0.3785    0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436    0.1834   -0.5893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8557   -0.1726   -1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653   -0.4241   -1.1788 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6191   -0.0492   -0.3026 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602   -0.9826    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3136   -2.2370    0.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472   -0.4932    1.2330 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2861   -1.6014    1.8027 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622    0.4741    0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3744    0.9508    1.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2594    0.2323   -2.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452    0.9639   -2.6367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1292    0.0701   -3.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6400    1.0009    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0251    0.4140    2.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318   -0.7318    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695   -1.4982    0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760   -0.0104    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5822    1.2616   -0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9717    0.6712   -2.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -0.2769   -1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959   -1.0668   -2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669   -1.5236   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775    0.9670   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706    0.0812    2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864   -2.4504    1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535   -1.3746    2.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200   -0.0091   -0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8687    1.3199    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346    1.4214    2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428   -0.7763   -4.1212 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  1
  4 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  6
  6 26  1  0
  9 27  1  1
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 15 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Ser-L-ile	ChEBI
Seryl-isoleucine	ChEBI
SI	ChEBI
L-Seryl-L-isoleucine	HMDB
N-L-Seryl-L-isoleucine	HMDB
N-Serylisoleucine	HMDB
S-I dipeptide	HMDB
SI dipeptide	HMDB
Ser-ile	HMDB
Serine isoleucine dipeptide	HMDB
Serine-isoleucine dipeptide	HMDB
Serinyl-isoleucine	HMDB
Serinylisoleucine	HMDB
Serylisoleucine	ChEBI

Chemical Formula

C₉H₁₈N₂O₄

Average Molecular Weight

218.253

Monoisotopic Molecular Weight

218.126657068

IUPAC Name

(2S,3S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-methylpentanoic acid

Traditional Name

(2S,3S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-methylpentanoic acid

CAS Registry Number

91086-51-0

SMILES

CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(O)=O

InChI Identifier

InChI=1S/C9H18N2O4/c1-3-5(2)7(9(14)15)11-8(13)6(10)4-12/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t5-,6-,7-/m0/s1

InChI Key

BXLYSRPHVMCOPS-ACZMJKKPSA-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
Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Serine or derivatives
Alpha-amino acid or derivatives
Methyl-branched fatty acid
Hydroxy fatty acid
Branched fatty acid
Fatty acyl
Fatty acid
Amino acid
Carboxamide group
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Organonitrogen compound
Organooxygen compound
Primary aliphatic amine
Primary alcohol
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Feces (PMID: 27275383)

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	-3.09	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	68.1 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-3.1	ChemAxon
logS	-0.51	ALOGPS
pKa (Strongest Acidic)	3.77	ChemAxon
pKa (Strongest Basic)	7.85	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	112.65 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	52.94 m³·mol⁻¹	ChemAxon
Polarizability	22.41 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
DeepCCS	[M+H]+	155.484	30932474
DeepCCS	[M-H]-	153.088	30932474
DeepCCS	[M-2H]-	186.105	30932474
DeepCCS	[M+Na]+	161.41	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Serylisoleucine	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(O)=O	2972.9	Standard polar	33892256
Serylisoleucine	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(O)=O	1923.5	Standard non polar	33892256
Serylisoleucine	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(O)=O	1965.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Serylisoleucine,1TMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO[Si](C)(C)C)C(=O)O	1870.8	Semi standard non polar	33892256
Serylisoleucine,1TMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(=O)O[Si](C)(C)C	1874.5	Semi standard non polar	33892256
Serylisoleucine,1TMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@H](CO)N[Si](C)(C)C)C(=O)O	1924.7	Semi standard non polar	33892256
Serylisoleucine,1TMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CO)[Si](C)(C)C	1833.7	Semi standard non polar	33892256
Serylisoleucine,2TMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	1904.8	Semi standard non polar	33892256
Serylisoleucine,2TMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	1929.4	Semi standard non polar	33892256
Serylisoleucine,2TMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CO[Si](C)(C)C)[Si](C)(C)C	1860.7	Semi standard non polar	33892256
Serylisoleucine,2TMS,isomer #4	CC[C@H](C)[C@H](NC(=O)[C@H](CO)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1952.2	Semi standard non polar	33892256
Serylisoleucine,2TMS,isomer #5	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CO)[Si](C)(C)C	1839.5	Semi standard non polar	33892256
Serylisoleucine,2TMS,isomer #6	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CO)N[Si](C)(C)C)[Si](C)(C)C	1903.6	Semi standard non polar	33892256
Serylisoleucine,2TMS,isomer #7	CC[C@H](C)[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2057.8	Semi standard non polar	33892256
Serylisoleucine,3TMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1961.3	Semi standard non polar	33892256
Serylisoleucine,3TMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1965.0	Standard non polar	33892256
Serylisoleucine,3TMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CO[Si](C)(C)C)[Si](C)(C)C	1915.7	Semi standard non polar	33892256
Serylisoleucine,3TMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CO[Si](C)(C)C)[Si](C)(C)C	1944.7	Standard non polar	33892256
Serylisoleucine,3TMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	1931.7	Semi standard non polar	33892256
Serylisoleucine,3TMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	1987.0	Standard non polar	33892256
Serylisoleucine,3TMS,isomer #4	CC[C@H](C)[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2091.6	Semi standard non polar	33892256
Serylisoleucine,3TMS,isomer #4	CC[C@H](C)[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2034.6	Standard non polar	33892256
Serylisoleucine,3TMS,isomer #5	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO)N[Si](C)(C)C)[Si](C)(C)C	1929.4	Semi standard non polar	33892256
Serylisoleucine,3TMS,isomer #5	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO)N[Si](C)(C)C)[Si](C)(C)C	1956.9	Standard non polar	33892256
Serylisoleucine,3TMS,isomer #6	CC[C@H](C)[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2073.1	Semi standard non polar	33892256
Serylisoleucine,3TMS,isomer #6	CC[C@H](C)[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2030.5	Standard non polar	33892256
Serylisoleucine,3TMS,isomer #7	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2021.7	Semi standard non polar	33892256
Serylisoleucine,3TMS,isomer #7	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2049.3	Standard non polar	33892256
Serylisoleucine,4TMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	1986.5	Semi standard non polar	33892256
Serylisoleucine,4TMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2039.2	Standard non polar	33892256
Serylisoleucine,4TMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2083.4	Semi standard non polar	33892256
Serylisoleucine,4TMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2090.7	Standard non polar	33892256
Serylisoleucine,4TMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2086.1	Semi standard non polar	33892256
Serylisoleucine,4TMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2113.6	Standard non polar	33892256
Serylisoleucine,4TMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2083.5	Semi standard non polar	33892256
Serylisoleucine,4TMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2107.4	Standard non polar	33892256
Serylisoleucine,5TMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2146.0	Semi standard non polar	33892256
Serylisoleucine,5TMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2165.5	Standard non polar	33892256
Serylisoleucine,1TBDMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO[Si](C)(C)C(C)(C)C)C(=O)O	2121.7	Semi standard non polar	33892256
Serylisoleucine,1TBDMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(=O)O[Si](C)(C)C(C)(C)C	2124.4	Semi standard non polar	33892256
Serylisoleucine,1TBDMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@H](CO)N[Si](C)(C)C(C)(C)C)C(=O)O	2157.1	Semi standard non polar	33892256
Serylisoleucine,1TBDMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CO)[Si](C)(C)C(C)(C)C	2071.9	Semi standard non polar	33892256
Serylisoleucine,2TBDMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2348.9	Semi standard non polar	33892256
Serylisoleucine,2TBDMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2375.8	Semi standard non polar	33892256
Serylisoleucine,2TBDMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2333.2	Semi standard non polar	33892256
Serylisoleucine,2TBDMS,isomer #4	CC[C@H](C)[C@H](NC(=O)[C@H](CO)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2397.3	Semi standard non polar	33892256
Serylisoleucine,2TBDMS,isomer #5	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CO)[Si](C)(C)C(C)(C)C	2317.0	Semi standard non polar	33892256
Serylisoleucine,2TBDMS,isomer #6	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CO)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2368.0	Semi standard non polar	33892256
Serylisoleucine,2TBDMS,isomer #7	CC[C@H](C)[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2515.0	Semi standard non polar	33892256
Serylisoleucine,3TBDMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2605.3	Semi standard non polar	33892256
Serylisoleucine,3TBDMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2523.1	Standard non polar	33892256
Serylisoleucine,3TBDMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2563.3	Semi standard non polar	33892256
Serylisoleucine,3TBDMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2513.2	Standard non polar	33892256
Serylisoleucine,3TBDMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2606.9	Semi standard non polar	33892256
Serylisoleucine,3TBDMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2524.9	Standard non polar	33892256
Serylisoleucine,3TBDMS,isomer #4	CC[C@H](C)[C@H](NC(=O)[C@H](CO[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	2762.9	Semi standard non polar	33892256
Serylisoleucine,3TBDMS,isomer #4	CC[C@H](C)[C@H](NC(=O)[C@H](CO[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	2568.1	Standard non polar	33892256
Serylisoleucine,3TBDMS,isomer #5	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CO)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2600.9	Semi standard non polar	33892256
Serylisoleucine,3TBDMS,isomer #5	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CO)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2515.8	Standard non polar	33892256
Serylisoleucine,3TBDMS,isomer #6	CC[C@H](C)[C@H](NC(=O)[C@H](CO)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	2752.4	Semi standard non polar	33892256
Serylisoleucine,3TBDMS,isomer #6	CC[C@H](C)[C@H](NC(=O)[C@H](CO)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	2574.7	Standard non polar	33892256
Serylisoleucine,3TBDMS,isomer #7	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2713.0	Semi standard non polar	33892256
Serylisoleucine,3TBDMS,isomer #7	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2581.7	Standard non polar	33892256
Serylisoleucine,4TBDMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2815.8	Semi standard non polar	33892256
Serylisoleucine,4TBDMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2741.2	Standard non polar	33892256
Serylisoleucine,4TBDMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@H](CO[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	2988.6	Semi standard non polar	33892256
Serylisoleucine,4TBDMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@H](CO[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	2784.0	Standard non polar	33892256
Serylisoleucine,4TBDMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CO[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	2967.8	Semi standard non polar	33892256
Serylisoleucine,4TBDMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CO[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	2799.9	Standard non polar	33892256
Serylisoleucine,4TBDMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2946.6	Semi standard non polar	33892256
Serylisoleucine,4TBDMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2810.5	Standard non polar	33892256
Serylisoleucine,5TBDMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CO[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	3227.6	Semi standard non polar	33892256
Serylisoleucine,5TBDMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CO[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	3024.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Serylisoleucine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Serylisoleucine 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 - Serylisoleucine 10V, Positive-QTOF	splash10-0j4i-8390000000-5122f6e798e351479fa0	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylisoleucine 20V, Positive-QTOF	splash10-03dr-9210000000-ef09772348d313a6f634	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylisoleucine 40V, Positive-QTOF	splash10-01ox-9100000000-f93a4dfa1a201be30b48	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylisoleucine 10V, Negative-QTOF	splash10-014r-0940000000-5e1387cb9ac32fc1cd4b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylisoleucine 20V, Negative-QTOF	splash10-02ua-3910000000-208164147c0c20d2c48a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylisoleucine 40V, Negative-QTOF	splash10-0bu0-9200000000-3d018928d8462947bdbc	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylisoleucine 10V, Negative-QTOF	splash10-014i-3980000000-375c8b1f8a555d8b94f0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylisoleucine 20V, Negative-QTOF	splash10-001i-6900000000-b60f51f1eb68222b59d6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylisoleucine 40V, Negative-QTOF	splash10-0a4i-9000000000-373ad08a33b37242b3ed	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylisoleucine 10V, Positive-QTOF	splash10-0uyi-1490000000-db027e6eb776edb633f6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylisoleucine 20V, Positive-QTOF	splash10-03di-9310000000-a6f2ba97fa8234fcb0f8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylisoleucine 40V, Positive-QTOF	splash10-03di-9000000000-62fbe863ef5c2b3dbdfe	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	27015276	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

Colorectal cancer

Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB112050

KNApSAcK ID

Not Available

Chemspider ID

57527499

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71429009

PDB ID

Not Available

ChEBI ID

90326

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 Serylisoleucine (HMDB0029042)

MOL for HMDB0029042 (Serylisoleucine)

3D MOL for HMDB0029042 (Serylisoleucine)

3D SDF for HMDB0029042 (Serylisoleucine)

3D-SDF for HMDB0029042 (Serylisoleucine)

PDB for HMDB0029042 (Serylisoleucine)

3D PDB for HMDB0029042 (Serylisoleucine)

SMILES for HMDB0029042 (Serylisoleucine)

INCHI for HMDB0029042 (Serylisoleucine)

Structure for HMDB0029042 (Serylisoleucine)

3D Structure for HMDB0029042 (Serylisoleucine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra