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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:02:07 UTC

Update Date

2021-09-14 15:45:02 UTC

HMDB ID

HMDB0028690

Secondary Accession Numbers

HMDB28690

Metabolite Identification

Common Name

Alanylisoleucine

Description

Alanylisoleucine, also known as AI or L-ala-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. Alanylisoleucine 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 alanylisoleucine a potential biomarker for the consumption of these foods. Alanylisoleucine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on Alanylisoleucine.

Structure

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

HMDB0028690
     RDKit          3D
Alanylisoleucine
 32 31  0  0  0  0  0  0  0  0999 V2000
   -3.1405    0.6924   -1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667   -0.1141   -1.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127   -0.1667    0.1716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5930    1.2456    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710   -1.0312    0.6281 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7021   -0.6115    0.1436 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7793   -0.1959    0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5887   -0.2018    2.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925    0.2358    0.4472 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3230    1.6792    0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1734    0.1941   -0.9807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741   -2.4493    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950   -3.2042   -0.3321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828   -2.9887    0.7157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0413    1.6822   -1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9634    0.1591   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848    0.8642   -2.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693   -1.0916   -1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.4343   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560   -0.5787    0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083    1.6850    0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0593    1.8935   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158    1.1831    1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5469   -0.9685    1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369   -0.6160   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276   -0.3639    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012    1.7730    1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4527    2.3100    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055    2.1133    0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0201    0.7248   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567   -0.8057   -1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249   -3.4817    0.1222 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
  5 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  1
  4 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  1
  6 25  1  0
  9 26  1  1
 10 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
M  END


  Mrv1652304062013192D          

 14 13  0  0  0  0            999 V2000
 2501.3824 2500.4045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.3824 2501.2298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0952 2501.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8102 2501.2298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0952 2502.4691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.3824 2502.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8102 2502.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6676 2499.9926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2499.9528 2500.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2357 2499.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6676 2499.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0972 2499.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8123 2500.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0972 2499.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  8  1  0  0  0  0
  1 12  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  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  1  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028690

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N2O3/c1-4-5(2)7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t5-,6-,7-/m0/s1

> <INCHI_KEY>
ZSOICJZJSRWNHX-ACZMJKKPSA-N

> <FORMULA>
C9H18N2O3

> <MOLECULAR_WEIGHT>
202.254

> <EXACT_MASS>
202.131742448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
21.343179205798528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
-2.0477413522317303

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.815033853066694

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9560746732643643

> <JCHEM_PKA_STRONGEST_BASIC>
8.388631408683592

> <JCHEM_POLAR_SURFACE_AREA>
92.42000000000002

> <JCHEM_REFRACTIVITY>
51.3913

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028690
     RDKit          3D
Alanylisoleucine
 32 31  0  0  0  0  0  0  0  0999 V2000
   -3.1405    0.6924   -1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667   -0.1141   -1.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127   -0.1667    0.1716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5930    1.2456    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710   -1.0312    0.6281 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7021   -0.6115    0.1436 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7793   -0.1959    0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5887   -0.2018    2.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925    0.2358    0.4472 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3230    1.6792    0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1734    0.1941   -0.9807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741   -2.4493    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950   -3.2042   -0.3321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828   -2.9887    0.7157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0413    1.6822   -1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9634    0.1591   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848    0.8642   -2.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693   -1.0916   -1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.4343   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560   -0.5787    0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083    1.6850    0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0593    1.8935   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158    1.1831    1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5469   -0.9685    1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369   -0.6160   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276   -0.3639    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012    1.7730    1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4527    2.3100    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055    2.1133    0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0201    0.7248   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567   -0.8057   -1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249   -3.4817    0.1222 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
  5 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  1
  4 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  1
  6 25  1  0
  9 26  1  1
 10 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  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    4669.2474667.422   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4669.2474668.962   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4670.5784669.735   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    4671.9124668.962   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    4670.5784671.276   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4669.2474672.044   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0    4671.9124672.044   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0    4667.9134666.653   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    4666.5794667.422   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    4665.2404666.653   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    4667.9134665.112   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    4670.5814666.653   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0    4671.9164667.422   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    4670.5814665.112   0.000  0.00  0.00           O+0
CONECT    1    2    8   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    1    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8                                                            
CONECT   12    1   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0028690
HETATM    1  C1  UNL     1      -3.140   0.692  -1.596  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.867  -0.114  -1.320  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.713  -0.167   0.172  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.593   1.246   0.701  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.571  -1.031   0.628  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.702  -0.611   0.144  1.00  0.00           N  
HETATM    7  C6  UNL     1       1.779  -0.196   0.971  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.589  -0.202   2.212  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.092   0.236   0.447  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.323   1.679   0.878  1.00  0.00           C  
HETATM   11  N2  UNL     1       3.173   0.194  -0.981  1.00  0.00           N  
HETATM   12  C9  UNL     1      -0.874  -2.449   0.303  1.00  0.00           C  
HETATM   13  O2  UNL     1      -0.095  -3.204  -0.332  1.00  0.00           O  
HETATM   14  O3  UNL     1      -2.083  -2.989   0.716  1.00  0.00           O  
HETATM   15  H1  UNL     1      -3.041   1.682  -1.111  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.963   0.159  -1.112  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.285   0.864  -2.679  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.969  -1.092  -1.791  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.054   0.434  -1.829  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.656  -0.579   0.586  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.608   1.685   0.883  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.059   1.893  -0.022  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.016   1.183   1.651  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.547  -0.968   1.741  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.837  -0.616  -0.911  1.00  0.00           H  
HETATM   26  H12 UNL     1       3.928  -0.364   0.871  1.00  0.00           H  
HETATM   27  H13 UNL     1       3.401   1.773   1.973  1.00  0.00           H  
HETATM   28  H14 UNL     1       2.453   2.310   0.574  1.00  0.00           H  
HETATM   29  H15 UNL     1       4.206   2.113   0.380  1.00  0.00           H  
HETATM   30  H16 UNL     1       4.020   0.725  -1.285  1.00  0.00           H  
HETATM   31  H17 UNL     1       3.357  -0.806  -1.277  1.00  0.00           H  
HETATM   32  H18 UNL     1      -2.725  -3.482   0.122  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4    5   20
CONECT    4   21   22   23
CONECT    5    6   12   24
CONECT    6    7   25
CONECT    7    8    8    9
CONECT    9   10   11   26
CONECT   10   27   28   29
CONECT   11   30   31
CONECT   12   13   13   14
CONECT   14   32
END

HMDB0028690
     RDKit          3D
Alanylisoleucine
 32 31  0  0  0  0  0  0  0  0999 V2000
   -3.1405    0.6924   -1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667   -0.1141   -1.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127   -0.1667    0.1716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5930    1.2456    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710   -1.0312    0.6281 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7021   -0.6115    0.1436 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7793   -0.1959    0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5887   -0.2018    2.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925    0.2358    0.4472 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3230    1.6792    0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1734    0.1941   -0.9807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741   -2.4493    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950   -3.2042   -0.3321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828   -2.9887    0.7157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0413    1.6822   -1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9634    0.1591   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848    0.8642   -2.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693   -1.0916   -1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.4343   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560   -0.5787    0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083    1.6850    0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0593    1.8935   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158    1.1831    1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5469   -0.9685    1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369   -0.6160   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276   -0.3639    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012    1.7730    1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4527    2.3100    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055    2.1133    0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0201    0.7248   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567   -0.8057   -1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249   -3.4817    0.1222 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
  5 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  1
  4 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  1
  6 25  1  0
  9 26  1  1
 10 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
AI	ChEBI
L-Ala-L-ile	ChEBI
a-I dipeptide	HMDB
AI dipeptide	HMDB
Ala-ile	HMDB
Alanine isoleucine dipeptide	HMDB
Alanine-isoleucine dipeptide	HMDB
Alanyl-isoleucine	HMDB
L-Alanyl-L-isoleucine	HMDB
N-Alanylisoleucine	HMDB
N-L-Alanyl-L-isoleucine	HMDB
Alanylisoleucine	ChEBI

Chemical Formula

C₉H₁₈N₂O₃

Average Molecular Weight

202.254

Monoisotopic Molecular Weight

202.131742448

IUPAC Name

(2S,3S)-2-[(2S)-2-aminopropanamido]-3-methylpentanoic acid

Traditional Name

(2S,3S)-2-[(2S)-2-aminopropanamido]-3-methylpentanoic acid

CAS Registry Number

29727-65-9

SMILES

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

InChI Identifier

InChI=1S/C9H18N2O3/c1-4-5(2)7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t5-,6-,7-/m0/s1

InChI Key

ZSOICJZJSRWNHX-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
Alanine or derivatives
Alpha-amino acid or derivatives
Methyl-branched fatty acid
Branched fatty acid
Fatty acyl
Fatty acid
Amino acid
Carboxamide group
Carboxylic acid salt
Secondary carboxylic acid amide
Amino acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Primary aliphatic amine
Organic zwitterion
Organic salt
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:73805 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-2.05	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	39.1 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-2	ChemAxon
logS	-0.71	ALOGPS
pKa (Strongest Acidic)	3.96	ChemAxon
pKa (Strongest Basic)	8.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.42 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	51.39 m³·mol⁻¹	ChemAxon
Polarizability	21.34 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]+	155.144	30932474
DeepCCS	[M-H]-	152.749	30932474
DeepCCS	[M-2H]-	185.705	30932474
DeepCCS	[M+Na]+	161.057	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.63 minutes	32390414
Predicted by Siyang on May 30, 2022	10.1154 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.33 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	224.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	991.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	240.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	85.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	158.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	61.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	288.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	293.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	405.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	655.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	261.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	910.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	168.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	210.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	371.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	378.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	166.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alanylisoleucine	CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(O)=O	2638.3	Standard polar	33892256
Alanylisoleucine	CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(O)=O	1699.4	Standard non polar	33892256
Alanylisoleucine	CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(O)=O	1658.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alanylisoleucine,1TMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)O[Si](C)(C)C	1690.4	Semi standard non polar	33892256
Alanylisoleucine,1TMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@H](C)N[Si](C)(C)C)C(=O)O	1735.6	Semi standard non polar	33892256
Alanylisoleucine,1TMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N)[Si](C)(C)C	1674.0	Semi standard non polar	33892256
Alanylisoleucine,2TMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@H](C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1783.4	Semi standard non polar	33892256
Alanylisoleucine,2TMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@H](C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1746.8	Standard non polar	33892256
Alanylisoleucine,2TMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@H](C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2267.1	Standard polar	33892256
Alanylisoleucine,2TMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N)[Si](C)(C)C	1691.3	Semi standard non polar	33892256
Alanylisoleucine,2TMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N)[Si](C)(C)C	1802.7	Standard non polar	33892256
Alanylisoleucine,2TMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N)[Si](C)(C)C	2490.1	Standard polar	33892256
Alanylisoleucine,2TMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N[Si](C)(C)C)[Si](C)(C)C	1739.3	Semi standard non polar	33892256
Alanylisoleucine,2TMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N[Si](C)(C)C)[Si](C)(C)C	1772.5	Standard non polar	33892256
Alanylisoleucine,2TMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N[Si](C)(C)C)[Si](C)(C)C	2134.8	Standard polar	33892256
Alanylisoleucine,2TMS,isomer #4	CC[C@H](C)[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1913.2	Semi standard non polar	33892256
Alanylisoleucine,2TMS,isomer #4	CC[C@H](C)[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1791.4	Standard non polar	33892256
Alanylisoleucine,2TMS,isomer #4	CC[C@H](C)[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2407.1	Standard polar	33892256
Alanylisoleucine,3TMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N[Si](C)(C)C)[Si](C)(C)C	1778.7	Semi standard non polar	33892256
Alanylisoleucine,3TMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N[Si](C)(C)C)[Si](C)(C)C	1843.6	Standard non polar	33892256
Alanylisoleucine,3TMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N[Si](C)(C)C)[Si](C)(C)C	1967.3	Standard polar	33892256
Alanylisoleucine,3TMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1925.8	Semi standard non polar	33892256
Alanylisoleucine,3TMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1888.9	Standard non polar	33892256
Alanylisoleucine,3TMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2158.6	Standard polar	33892256
Alanylisoleucine,3TMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1885.5	Semi standard non polar	33892256
Alanylisoleucine,3TMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1910.9	Standard non polar	33892256
Alanylisoleucine,3TMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2087.2	Standard polar	33892256
Alanylisoleucine,4TMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1944.4	Semi standard non polar	33892256
Alanylisoleucine,4TMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1977.2	Standard non polar	33892256
Alanylisoleucine,4TMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1917.1	Standard polar	33892256
Alanylisoleucine,1TBDMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)O[Si](C)(C)C(C)(C)C	1934.7	Semi standard non polar	33892256
Alanylisoleucine,1TBDMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)C(=O)O	1968.6	Semi standard non polar	33892256
Alanylisoleucine,1TBDMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N)[Si](C)(C)C(C)(C)C	1897.2	Semi standard non polar	33892256
Alanylisoleucine,2TBDMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2223.9	Semi standard non polar	33892256
Alanylisoleucine,2TBDMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2152.8	Standard non polar	33892256
Alanylisoleucine,2TBDMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2426.8	Standard polar	33892256
Alanylisoleucine,2TBDMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N)[Si](C)(C)C(C)(C)C	2149.7	Semi standard non polar	33892256
Alanylisoleucine,2TBDMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N)[Si](C)(C)C(C)(C)C	2185.6	Standard non polar	33892256
Alanylisoleucine,2TBDMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N)[Si](C)(C)C(C)(C)C	2590.7	Standard polar	33892256
Alanylisoleucine,2TBDMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2209.2	Semi standard non polar	33892256
Alanylisoleucine,2TBDMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2150.8	Standard non polar	33892256
Alanylisoleucine,2TBDMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2355.9	Standard polar	33892256
Alanylisoleucine,2TBDMS,isomer #4	CC[C@H](C)[C@H](NC(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2367.4	Semi standard non polar	33892256
Alanylisoleucine,2TBDMS,isomer #4	CC[C@H](C)[C@H](NC(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2181.9	Standard non polar	33892256
Alanylisoleucine,2TBDMS,isomer #4	CC[C@H](C)[C@H](NC(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2503.3	Standard polar	33892256
Alanylisoleucine,3TBDMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2447.4	Semi standard non polar	33892256
Alanylisoleucine,3TBDMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2407.0	Standard non polar	33892256
Alanylisoleucine,3TBDMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2374.8	Standard polar	33892256
Alanylisoleucine,3TBDMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@H](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	2597.7	Semi standard non polar	33892256
Alanylisoleucine,3TBDMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@H](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	2444.6	Standard non polar	33892256
Alanylisoleucine,3TBDMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@H](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	2452.1	Standard polar	33892256
Alanylisoleucine,3TBDMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2555.3	Semi standard non polar	33892256
Alanylisoleucine,3TBDMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2465.2	Standard non polar	33892256
Alanylisoleucine,3TBDMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2407.0	Standard polar	33892256
Alanylisoleucine,4TBDMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2830.5	Semi standard non polar	33892256
Alanylisoleucine,4TBDMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2689.5	Standard non polar	33892256
Alanylisoleucine,4TBDMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2406.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alanylisoleucine 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alanylisoleucine 35V, Positive-QTOF	splash10-0006-9000000000-df08fcecf2b3d739984d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alanylisoleucine 35V, Negative-QTOF	splash10-0pb9-0950000000-9f685ec130e4257e880f	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylisoleucine 10V, Positive-QTOF	splash10-0zg0-6960000000-ccceaa06e063199e77bf	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylisoleucine 20V, Positive-QTOF	splash10-0006-9100000000-69789fae57c7b981edd2	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylisoleucine 40V, Positive-QTOF	splash10-0acc-9100000000-4c3d7c96d4fe6d69ea18	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylisoleucine 10V, Negative-QTOF	splash10-0udi-0790000000-2fffa0b34bcf096d3621	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylisoleucine 20V, Negative-QTOF	splash10-0kai-3920000000-37742e72a81e139d4a89	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylisoleucine 40V, Negative-QTOF	splash10-06zl-9300000000-6202df60b1cd78874cd9	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylisoleucine 10V, Positive-QTOF	splash10-0ue9-2960000000-4ca713396a82ecffa6f5	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylisoleucine 20V, Positive-QTOF	splash10-0006-9500000000-3486d043089b965bfea1	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylisoleucine 40V, Positive-QTOF	splash10-0006-9000000000-a57f3e795d1808c0b342	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylisoleucine 10V, Negative-QTOF	splash10-0ue9-2790000000-f3a685e18360211b61b5	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylisoleucine 20V, Negative-QTOF	splash10-001i-1900000000-3cb7e5bbe89ab57bca4f	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylisoleucine 40V, Negative-QTOF	splash10-0fk9-9000000000-89fcc46ec9d5f864d709	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces
Saliva

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
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	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

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

FDB111749

KNApSAcK ID

Not Available

Chemspider ID

5730850

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7408078

PDB ID

Not Available

ChEBI ID

73805

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

Takahashi LH, Radhakrishnan R, Rosenfield RE Jr, Meyer EF Jr: Crystallographic analysis of the inhibition of porcine pancreatic elastase by a peptidyl boronic acid: structure of a reaction intermediate. Biochemistry. 1989 Sep 19;28(19):7610-7. [PubMed:2611205 ]

Showing metabocard for Alanylisoleucine (HMDB0028690)

MOL for HMDB0028690 (Alanylisoleucine)

3D MOL for HMDB0028690 (Alanylisoleucine)

3D SDF for HMDB0028690 (Alanylisoleucine)

3D-SDF for HMDB0028690 (Alanylisoleucine)

PDB for HMDB0028690 (Alanylisoleucine)

3D PDB for HMDB0028690 (Alanylisoleucine)

SMILES for HMDB0028690 (Alanylisoleucine)

INCHI for HMDB0028690 (Alanylisoleucine)

Structure for HMDB0028690 (Alanylisoleucine)

3D Structure for HMDB0028690 (Alanylisoleucine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra