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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-08-27 18:18:29 UTC

Update Date

2021-09-14 15:40:12 UTC

HMDB ID

HMDB0242158

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Carboxyethylisoleucine

Description

1-Carboxyethylisoleucine belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 1-Carboxyethylisoleucine.

Structure

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

HMDB0242158
     RDKit          3D
1-Carboxyethylisoleucine
 31 30  0  0  0  0  0  0  0  0999 V2000
   -3.4831    0.8329    0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3187   -0.2033    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459    0.4561   -0.4983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1592   -0.6653   -1.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0910    0.6331    0.0249 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7991   -0.5373    0.1388 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602   -0.5507    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7994   -1.5992   -0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9508    0.6778   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017    0.6287    0.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280    1.8737   -0.6736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687    0.9258    1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0343    1.8581    1.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996    0.1439    2.5205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806    1.0576    1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4085    0.4664    0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180    1.7675    0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854   -1.1029    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9066   -0.3150    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7557    1.2964   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626   -0.3099   -2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751   -1.6187   -1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381   -0.7906   -1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417    1.5620   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -1.3483    0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862   -0.8321    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8888   -1.3693   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906   -1.6773   -1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886   -2.5710   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875    2.1597   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511   -0.8488    2.6566 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  1  0
  7  9  1  0
  9 10  2  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  6
  4 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  6
  6 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
 11 30  1  0
 14 31  1  0
M  END


  Mrv1652308272120282D          

 17 16  0  0  1  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  1  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
  7 10  1  6  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
  5 15  1  6  0  0  0
 16  6  1  0  0  0  0
  7 17  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0242158

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO4/c1-4-5(2)7(9(13)14)10-6(3)8(11)12/h5-7,10H,4H2,1-3H3,(H,11,12)(H,13,14)/t5-,6?,7-/m0/s1

> <INCHI_KEY>
SGRBVWIYXFFROW-LOJRBXKRSA-N

> <FORMULA>
C9H17NO4

> <MOLECULAR_WEIGHT>
203.238

> <EXACT_MASS>
203.115758031

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
20.704717048130725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-[(1-carboxyethyl)amino]-3-methylpentanoic acid

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-1.4714682702081447

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.5883604748768034

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8663347453973147

> <JCHEM_PKA_STRONGEST_BASIC>
8.939088581184903

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
49.447

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-[(1-carboxyethyl)amino]-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242158
     RDKit          3D
1-Carboxyethylisoleucine
 31 30  0  0  0  0  0  0  0  0999 V2000
   -3.4831    0.8329    0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3187   -0.2033    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459    0.4561   -0.4983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1592   -0.6653   -1.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0910    0.6331    0.0249 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7991   -0.5373    0.1388 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602   -0.5507    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7994   -1.5992   -0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9508    0.6778   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017    0.6287    0.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280    1.8737   -0.6736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687    0.9258    1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0343    1.8581    1.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996    0.1439    2.5205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806    1.0576    1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4085    0.4664    0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180    1.7675    0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854   -1.1029    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9066   -0.3150    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7557    1.2964   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626   -0.3099   -2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751   -1.6187   -1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381   -0.7906   -1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417    1.5620   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -1.3483    0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862   -0.8321    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8888   -1.3693   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906   -1.6773   -1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886   -2.5710   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875    2.1597   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511   -0.8488    2.6566 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  1  0
  7  9  1  0
  9 10  2  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  6
  4 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  6
  6 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
 11 30  1  0
 14 31  1  0
M  END

HEADER    PROTEIN                                 27-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-AUG-21         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -0.206   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.311   3.644   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.644   3.644   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.977   1.334   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       8.978   2.104   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       7.645  -0.206   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.977   4.414   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.310   4.414   0.000  0.00  0.00           O+0
HETATM   15  H   UNK     0       0.976   0.564   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       7.645   2.874   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       2.310   2.874   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    5                                                       
CONECT    5    2    4    7   15                                             
CONECT    6    3    8   10   16                                             
CONECT    7    5    9   10   17                                             
CONECT    8    6   11   12                                                  
CONECT    9    7   13   14                                                  
CONECT   10    6    7                                                       
CONECT   11    8                                                            
CONECT   12    8                                                            
CONECT   13    9                                                            
CONECT   14    9                                                            
CONECT   15    5                                                            
CONECT   16    6                                                            
CONECT   17    7                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0242158
HETATM    1  C1  UNL     1      -3.483   0.833   0.627  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.319  -0.203   0.402  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.346   0.456  -0.498  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.159  -0.665  -1.603  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.091   0.633   0.025  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.799  -0.537   0.139  1.00  0.00           N  
HETATM    7  C6  UNL     1       2.160  -0.551   0.090  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.799  -1.599  -0.738  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.951   0.678  -0.132  1.00  0.00           C  
HETATM   10  O1  UNL     1       4.202   0.629   0.311  1.00  0.00           O  
HETATM   11  O2  UNL     1       2.628   1.874  -0.674  1.00  0.00           O  
HETATM   12  C9  UNL     1      -0.269   0.926   1.542  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.034   1.858   1.728  1.00  0.00           O  
HETATM   14  O4  UNL     1       0.300   0.144   2.520  1.00  0.00           O  
HETATM   15  H1  UNL     1      -3.681   1.058   1.651  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.409   0.466   0.093  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.218   1.767   0.050  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.785  -1.103   0.115  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.907  -0.315   1.457  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.756   1.296  -1.038  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.563  -0.310  -2.422  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.875  -1.619  -1.128  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.238  -0.791  -1.981  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.442   1.562  -0.306  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.376  -1.348   0.494  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.486  -0.832   1.175  1.00  0.00           H  
HETATM   27  H13 UNL     1       3.889  -1.369  -1.009  1.00  0.00           H  
HETATM   28  H14 UNL     1       2.291  -1.677  -1.717  1.00  0.00           H  
HETATM   29  H15 UNL     1       2.889  -2.571  -0.214  1.00  0.00           H  
HETATM   30  H16 UNL     1       2.688   2.160  -1.617  1.00  0.00           H  
HETATM   31  H17 UNL     1       0.051  -0.849   2.657  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    9   26
CONECT    8   27   28   29
CONECT    9   10   10   11
CONECT   11   30
CONECT   12   13   13   14
CONECT   14   31
END

HMDB0242158
     RDKit          3D
1-Carboxyethylisoleucine
 31 30  0  0  0  0  0  0  0  0999 V2000
   -3.4831    0.8329    0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3187   -0.2033    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459    0.4561   -0.4983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1592   -0.6653   -1.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0910    0.6331    0.0249 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7991   -0.5373    0.1388 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602   -0.5507    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7994   -1.5992   -0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9508    0.6778   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017    0.6287    0.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280    1.8737   -0.6736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687    0.9258    1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0343    1.8581    1.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996    0.1439    2.5205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806    1.0576    1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4085    0.4664    0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180    1.7675    0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854   -1.1029    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9066   -0.3150    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7557    1.2964   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626   -0.3099   -2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751   -1.6187   -1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381   -0.7906   -1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417    1.5620   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -1.3483    0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862   -0.8321    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8888   -1.3693   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906   -1.6773   -1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886   -2.5710   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875    2.1597   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511   -0.8488    2.6566 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  1  0
  7  9  1  0
  9 10  2  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  6
  4 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  6
  6 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
 11 30  1  0
 14 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₉H₁₇NO₄

Average Molecular Weight

203.238

Monoisotopic Molecular Weight

203.115758031

IUPAC Name

(2S,3S)-2-[(1-carboxyethyl)amino]-3-methylpentanoic acid

Traditional Name

(2S,3S)-2-[(1-carboxyethyl)amino]-3-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C9H17NO4/c1-4-5(2)7(9(13)14)10-6(3)8(11)12/h5-7,10H,4H2,1-3H3,(H,11,12)(H,13,14)/t5-,6?,7-/m0/s1

InChI Key

SGRBVWIYXFFROW-LOJRBXKRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Isoleucine and derivatives

Alternative Parents

Substituents

Isoleucine or derivatives
Alanine or derivatives
L-alpha-amino acid
Alpha-amino acid
Methyl-branched fatty acid
Branched fatty acid
Fatty acyl
Fatty acid
Dicarboxylic acid or derivatives
Amino acid
Secondary amine
Secondary aliphatic amine
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.88	ALOGPS
logP	-1.5	ChemAxon
logS	-0.96	ALOGPS
pKa (Strongest Acidic)	2.87	ChemAxon
pKa (Strongest Basic)	8.94	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.63 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	49.45 m³·mol⁻¹	ChemAxon
Polarizability	20.7 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]+	149.817	30932474
DeepCCS	[M-H]-	147.421	30932474
DeepCCS	[M-2H]-	180.504	30932474
DeepCCS	[M+Na]+	155.73	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Carboxyethylisoleucine	[H]C(C)(N[C@]([H])(C(O)=O)[C@@]([H])(C)CC)C(O)=O	2657.1	Standard polar	33892256
1-Carboxyethylisoleucine	[H]C(C)(N[C@]([H])(C(O)=O)[C@@]([H])(C)CC)C(O)=O	1505.2	Standard non polar	33892256
1-Carboxyethylisoleucine	[H]C(C)(N[C@]([H])(C(O)=O)[C@@]([H])(C)CC)C(O)=O	1624.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Carboxyethylisoleucine,3TMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1754.2	Semi standard non polar	33892256
1-Carboxyethylisoleucine,3TMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1743.7	Standard non polar	33892256
1-Carboxyethylisoleucine,3TMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1751.0	Standard polar	33892256
1-Carboxyethylisoleucine,3TBDMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2422.8	Semi standard non polar	33892256
1-Carboxyethylisoleucine,3TBDMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2331.7	Standard non polar	33892256
1-Carboxyethylisoleucine,3TBDMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2209.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Carboxyethylisoleucine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0m2c-7900000000-0ae93377b936eba80c21	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Carboxyethylisoleucine 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 - 1-Carboxyethylisoleucine 10V, Positive-QTOF	splash10-0lzl-1910000000-026c33e4471dec8a93c8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Carboxyethylisoleucine 20V, Positive-QTOF	splash10-014i-9300000000-b45db56c3ac0f82804f9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Carboxyethylisoleucine 40V, Positive-QTOF	splash10-0006-9000000000-6af46a7db42585879fc2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Carboxyethylisoleucine 10V, Negative-QTOF	splash10-0f79-9680000000-bc3e9f26ede803e258df	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Carboxyethylisoleucine 20V, Negative-QTOF	splash10-000i-9300000000-a1d490d03e74fc9f9158	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Carboxyethylisoleucine 40V, Negative-QTOF	splash10-000f-9200000000-3d65138f4a5b04167ce1	2021-10-12	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

97100823

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146171344

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]

Showing metabocard for 1-Carboxyethylisoleucine (HMDB0242158)

MOL for HMDB0242158 (1-Carboxyethylisoleucine)

3D MOL for HMDB0242158 (1-Carboxyethylisoleucine)

3D SDF for HMDB0242158 (1-Carboxyethylisoleucine)

3D-SDF for HMDB0242158 (1-Carboxyethylisoleucine)

PDB for HMDB0242158 (1-Carboxyethylisoleucine)

3D PDB for HMDB0242158 (1-Carboxyethylisoleucine)

SMILES for HMDB0242158 (1-Carboxyethylisoleucine)

INCHI for HMDB0242158 (1-Carboxyethylisoleucine)

Structure for HMDB0242158 (1-Carboxyethylisoleucine)

3D Structure for HMDB0242158 (1-Carboxyethylisoleucine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra