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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:23:54 UTC

Update Date

2021-09-26 23:06:15 UTC

HMDB ID

HMDB0253179

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Histidinyl-Leucine

Description

Histidinyl-Leucine, also known as H-L dipeptide or his-leu, 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. Histidinyl-Leucine is a very strong basic compound (based on its pKa). This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite. It is an incomplete breakdown product of protein digestion or protein catabolism. Histidinyl-Leucine is a dipeptide composed of histidine and leucine. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This compound has been identified in human blood as reported by (PMID: 31557052 ). Histidinyl-leucine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Histidinyl-Leucine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0253179
     RDKit          3D
Histidinyl-Leucine
 39 39  0  0  0  0  0  0  0  0999 V2000
    3.6275    0.8859    0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998    1.3427   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170    1.5148   -1.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435    0.6269   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999   -0.7774   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201   -1.1673   -0.8818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827   -1.3377    0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4037   -1.1412    1.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2721   -1.7279    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604   -1.8487   -1.4143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3170   -0.9472    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804    0.4886    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2904    1.3806    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0857    2.5847    0.4209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0872    2.5202   -0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468    1.2270   -0.4782 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364   -1.7899    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4761   -2.7543    0.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833   -1.8471    0.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1741    0.2783    1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6229    0.4994    0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783    1.8277    1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097    2.4231    0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378    2.2999   -1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    0.5882   -1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178    1.8487   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8778    1.2357   -1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719    0.7250    0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040   -0.8297   -1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -1.3221   -1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3577   -2.7907    0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0117   -2.6965   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5709   -2.1856   -1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3052   -1.4603    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2242   -1.0236    1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0398    1.1178    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7046    3.3655   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794    0.8815   -1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9324   -2.0151    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  5 17  1  0
 17 18  2  0
 17 19  1  0
 16 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 19 39  1  0
M  END


  Mrv0541 02051311402D          

 19 19  0  0  0  0            999 V2000
    3.5108   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253   -3.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687   -4.3205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0832   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0832   -3.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976   -5.1455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5121   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2266   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9803   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5323   -4.5980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1198   -5.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3128   -5.1410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542   -3.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687   -2.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398   -2.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253179

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(NC(=O)C(N)CC1=CN=CN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20N4O3/c1-7(2)3-10(12(18)19)16-11(17)9(13)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)

> <INCHI_KEY>
MMFKFJORZBJVNF-UHFFFAOYSA-N

> <FORMULA>
C12H20N4O3

> <MOLECULAR_WEIGHT>
268.3122

> <EXACT_MASS>
268.153540526

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.034154802760042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-amino-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanoic acid

> <ALOGPS_LOGP>
-2.00

> <JCHEM_LOGP>
-2.6636154271384522

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.827099796017478

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6087299806277446

> <JCHEM_PKA_STRONGEST_BASIC>
8.022240647166747

> <JCHEM_POLAR_SURFACE_AREA>
121.10000000000002

> <JCHEM_REFRACTIVITY>
69.02999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-amino-3-(3H-imidazol-4-yl)propanamido]-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253179
     RDKit          3D
Histidinyl-Leucine
 39 39  0  0  0  0  0  0  0  0999 V2000
    3.6275    0.8859    0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998    1.3427   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170    1.5148   -1.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435    0.6269   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999   -0.7774   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201   -1.1673   -0.8818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827   -1.3377    0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4037   -1.1412    1.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2721   -1.7279    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604   -1.8487   -1.4143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3170   -0.9472    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804    0.4886    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2904    1.3806    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0857    2.5847    0.4209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0872    2.5202   -0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468    1.2270   -0.4782 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364   -1.7899    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4761   -2.7543    0.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833   -1.8471    0.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1741    0.2783    1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6229    0.4994    0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783    1.8277    1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097    2.4231    0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378    2.2999   -1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    0.5882   -1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178    1.8487   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8778    1.2357   -1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719    0.7250    0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040   -0.8297   -1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -1.3221   -1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3577   -2.7907    0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0117   -2.6965   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5709   -2.1856   -1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3052   -1.4603    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2242   -1.0236    1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0398    1.1178    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7046    3.3655   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794    0.8815   -1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9324   -2.0151    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  5 17  1  0
 17 18  2  0
 17 19  1  0
 16 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 19 39  1  0
M  END

HEADER    PROTEIN                                 05-FEB-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-FEB-13         0                                  
HETATM    1  C   UNK     0       6.553  -8.065   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.887  -7.295   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.887  -5.755   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.221  -8.065   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.555  -7.295   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      11.888  -8.065   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      13.222  -7.295   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.222  -5.755   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      14.556  -8.065   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      14.556  -9.605   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      15.889  -7.295   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.223  -8.065   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.630  -7.438   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      19.660  -8.583   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      18.890  -9.917   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      17.384  -9.597   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      10.555  -5.755   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.888  -4.985   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       9.221  -4.985   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12                                                       
CONECT   17    5   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0253179
HETATM    1  C1  UNL     1       3.627   0.886   0.974  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.700   1.343  -0.079  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.517   1.515  -1.374  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.444   0.627  -0.316  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.400  -0.777  -0.743  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.020  -1.167  -0.882  1.00  0.00           N  
HETATM    7  C6  UNL     1      -0.883  -1.338   0.220  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.404  -1.141   1.366  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.272  -1.728   0.015  1.00  0.00           C  
HETATM   10  N2  UNL     1      -2.560  -1.849  -1.414  1.00  0.00           N  
HETATM   11  C8  UNL     1      -3.317  -0.947   0.703  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.380   0.489   0.370  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.290   1.381   0.930  1.00  0.00           C  
HETATM   14  N3  UNL     1      -4.086   2.585   0.421  1.00  0.00           N  
HETATM   15  C11 UNL     1      -3.087   2.520  -0.442  1.00  0.00           C  
HETATM   16  N4  UNL     1      -2.647   1.227  -0.478  1.00  0.00           N  
HETATM   17  C12 UNL     1       2.136  -1.790   0.004  1.00  0.00           C  
HETATM   18  O2  UNL     1       1.476  -2.754   0.525  1.00  0.00           O  
HETATM   19  O3  UNL     1       3.483  -1.847   0.221  1.00  0.00           O  
HETATM   20  H1  UNL     1       3.174   0.278   1.768  1.00  0.00           H  
HETATM   21  H2  UNL     1       4.623   0.499   0.605  1.00  0.00           H  
HETATM   22  H3  UNL     1       3.978   1.828   1.537  1.00  0.00           H  
HETATM   23  H4  UNL     1       2.410   2.423   0.160  1.00  0.00           H  
HETATM   24  H5  UNL     1       3.038   2.300  -1.989  1.00  0.00           H  
HETATM   25  H6  UNL     1       3.530   0.588  -1.965  1.00  0.00           H  
HETATM   26  H7  UNL     1       4.518   1.849  -1.108  1.00  0.00           H  
HETATM   27  H8  UNL     1       0.878   1.236  -1.108  1.00  0.00           H  
HETATM   28  H9  UNL     1       0.772   0.725   0.600  1.00  0.00           H  
HETATM   29  H10 UNL     1       1.804  -0.830  -1.802  1.00  0.00           H  
HETATM   30  H11 UNL     1      -0.400  -1.322  -1.837  1.00  0.00           H  
HETATM   31  H12 UNL     1      -2.358  -2.791   0.400  1.00  0.00           H  
HETATM   32  H13 UNL     1      -2.012  -2.697  -1.750  1.00  0.00           H  
HETATM   33  H14 UNL     1      -3.571  -2.186  -1.451  1.00  0.00           H  
HETATM   34  H15 UNL     1      -4.305  -1.460   0.499  1.00  0.00           H  
HETATM   35  H16 UNL     1      -3.224  -1.024   1.824  1.00  0.00           H  
HETATM   36  H17 UNL     1      -5.040   1.118   1.663  1.00  0.00           H  
HETATM   37  H18 UNL     1      -2.705   3.365  -1.010  1.00  0.00           H  
HETATM   38  H19 UNL     1      -1.879   0.881  -1.063  1.00  0.00           H  
HETATM   39  H20 UNL     1       3.932  -2.015   1.109  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    4   23
CONECT    3   24   25   26
CONECT    4    5   27   28
CONECT    5    6   17   29
CONECT    6    7   30
CONECT    7    8    8    9
CONECT    9   10   11   31
CONECT   10   32   33
CONECT   11   12   34   35
CONECT   12   13   13   16
CONECT   13   14   36
CONECT   14   15   15
CONECT   15   16   37
CONECT   16   38
CONECT   17   18   18   19
CONECT   19   39
END

HMDB0253179
     RDKit          3D
Histidinyl-Leucine
 39 39  0  0  0  0  0  0  0  0999 V2000
    3.6275    0.8859    0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998    1.3427   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170    1.5148   -1.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435    0.6269   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999   -0.7774   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201   -1.1673   -0.8818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827   -1.3377    0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4037   -1.1412    1.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2721   -1.7279    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604   -1.8487   -1.4143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3170   -0.9472    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804    0.4886    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2904    1.3806    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0857    2.5847    0.4209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0872    2.5202   -0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468    1.2270   -0.4782 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364   -1.7899    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4761   -2.7543    0.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833   -1.8471    0.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1741    0.2783    1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6229    0.4994    0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783    1.8277    1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097    2.4231    0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378    2.2999   -1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    0.5882   -1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178    1.8487   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8778    1.2357   -1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719    0.7250    0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040   -0.8297   -1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -1.3221   -1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3577   -2.7907    0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0117   -2.6965   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5709   -2.1856   -1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3052   -1.4603    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2242   -1.0236    1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0398    1.1178    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7046    3.3655   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794    0.8815   -1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9324   -2.0151    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  5 17  1  0
 17 18  2  0
 17 19  1  0
 16 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 19 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
H-L Dipeptide	HMDB
His-leu	HMDB
Histidine leucine dipeptide	HMDB
Histidine-leucine dipeptide	HMDB
Histidinylleucine	HMDB
HL Dipeptide	HMDB
L-Histidinyl-L-leucine	HMDB
Histidylleucine	HMDB
2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-4-methylpentanoate	Generator

Chemical Formula

C₁₂H₂₀N₄O₃

Average Molecular Weight

268.3122

Monoisotopic Molecular Weight

268.153540526

IUPAC Name

2-[2-amino-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanoic acid

Traditional Name

2-[2-amino-3-(3H-imidazol-4-yl)propanamido]-4-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(NC(=O)C(N)CC1=CN=CN1)C(O)=O

InChI Identifier

InChI=1S/C12H20N4O3/c1-7(2)3-10(12(18)19)16-11(17)9(13)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)

InChI Key

MMFKFJORZBJVNF-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Histidine or derivatives
Leucine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Imidazolyl carboxylic acid derivative
Aralkylamine
Fatty amide
Fatty acyl
Imidazole
Azole
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
Amino acid
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid
Azacycle
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2	ALOGPS
logP	-2.7	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.61	ChemAxon
pKa (Strongest Basic)	8.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	121.1 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	69.03 m³·mol⁻¹	ChemAxon
Polarizability	28.03 Å³	ChemAxon
Number of Rings	1	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]+	166.108	30932474
DeepCCS	[M-H]-	163.75	30932474
DeepCCS	[M-2H]-	196.635	30932474
DeepCCS	[M+Na]+	172.521	30932474
AllCCS	[M+H]+	162.8	32859911
AllCCS	[M+H-H2O]+	159.6	32859911
AllCCS	[M+NH4]+	165.7	32859911
AllCCS	[M+Na]+	166.6	32859911
AllCCS	[M-H]-	163.3	32859911
AllCCS	[M+Na-2H]-	163.7	32859911
AllCCS	[M+HCOO]-	164.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.0031 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.24 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	483.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	220.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	64.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	159.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	49.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	319.3 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	270.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	821.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	613.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	73.4 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	832.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	166.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	210.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	436.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	596.9 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	299.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Histidinyl-Leucine	CC(C)CC(NC(=O)C(N)CC1=CN=CN1)C(O)=O	3257.1	Standard polar	33892256
Histidinyl-Leucine	CC(C)CC(NC(=O)C(N)CC1=CN=CN1)C(O)=O	2123.0	Standard non polar	33892256
Histidinyl-Leucine	CC(C)CC(NC(=O)C(N)CC1=CN=CN1)C(O)=O	2526.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Histidinyl-Leucine,2TMS,isomer #1	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2474.4	Semi standard non polar	33892256
Histidinyl-Leucine,2TMS,isomer #1	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2344.2	Standard non polar	33892256
Histidinyl-Leucine,2TMS,isomer #1	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	3273.4	Standard polar	33892256
Histidinyl-Leucine,2TMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CN=C[NH]1)[Si](C)(C)C	2434.8	Semi standard non polar	33892256
Histidinyl-Leucine,2TMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CN=C[NH]1)[Si](C)(C)C	2305.2	Standard non polar	33892256
Histidinyl-Leucine,2TMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CN=C[NH]1)[Si](C)(C)C	3525.5	Standard polar	33892256
Histidinyl-Leucine,2TMS,isomer #3	CC(C)CC(NC(=O)C(N)CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2483.8	Semi standard non polar	33892256
Histidinyl-Leucine,2TMS,isomer #3	CC(C)CC(NC(=O)C(N)CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2307.6	Standard non polar	33892256
Histidinyl-Leucine,2TMS,isomer #3	CC(C)CC(NC(=O)C(N)CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	3735.4	Standard polar	33892256
Histidinyl-Leucine,2TMS,isomer #4	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C)[Si](C)(C)C	2494.7	Semi standard non polar	33892256
Histidinyl-Leucine,2TMS,isomer #4	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C)[Si](C)(C)C	2416.5	Standard non polar	33892256
Histidinyl-Leucine,2TMS,isomer #4	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C)[Si](C)(C)C	3329.9	Standard polar	33892256
Histidinyl-Leucine,2TMS,isomer #5	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2568.2	Semi standard non polar	33892256
Histidinyl-Leucine,2TMS,isomer #5	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2397.6	Standard non polar	33892256
Histidinyl-Leucine,2TMS,isomer #5	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	3436.7	Standard polar	33892256
Histidinyl-Leucine,2TMS,isomer #6	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2603.9	Semi standard non polar	33892256
Histidinyl-Leucine,2TMS,isomer #6	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2480.6	Standard non polar	33892256
Histidinyl-Leucine,2TMS,isomer #6	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3459.4	Standard polar	33892256
Histidinyl-Leucine,2TMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(N)CC1=CN=CN1[Si](C)(C)C)[Si](C)(C)C	2505.3	Semi standard non polar	33892256
Histidinyl-Leucine,2TMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(N)CC1=CN=CN1[Si](C)(C)C)[Si](C)(C)C	2391.1	Standard non polar	33892256
Histidinyl-Leucine,2TMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(N)CC1=CN=CN1[Si](C)(C)C)[Si](C)(C)C	3559.6	Standard polar	33892256
Histidinyl-Leucine,3TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C)[Si](C)(C)C	2455.1	Semi standard non polar	33892256
Histidinyl-Leucine,3TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C)[Si](C)(C)C	2418.3	Standard non polar	33892256
Histidinyl-Leucine,3TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C)[Si](C)(C)C	2967.6	Standard polar	33892256
Histidinyl-Leucine,3TMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2504.0	Semi standard non polar	33892256
Histidinyl-Leucine,3TMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2411.3	Standard non polar	33892256
Histidinyl-Leucine,3TMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	3073.2	Standard polar	33892256
Histidinyl-Leucine,3TMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2528.8	Semi standard non polar	33892256
Histidinyl-Leucine,3TMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2472.4	Standard non polar	33892256
Histidinyl-Leucine,3TMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3051.8	Standard polar	33892256
Histidinyl-Leucine,3TMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CN=CN1[Si](C)(C)C)[Si](C)(C)C	2460.9	Semi standard non polar	33892256
Histidinyl-Leucine,3TMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CN=CN1[Si](C)(C)C)[Si](C)(C)C	2419.2	Standard non polar	33892256
Histidinyl-Leucine,3TMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CN=CN1[Si](C)(C)C)[Si](C)(C)C	3330.5	Standard polar	33892256
Histidinyl-Leucine,3TMS,isomer #5	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2551.9	Semi standard non polar	33892256
Histidinyl-Leucine,3TMS,isomer #5	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2495.3	Standard non polar	33892256
Histidinyl-Leucine,3TMS,isomer #5	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	3138.6	Standard polar	33892256
Histidinyl-Leucine,3TMS,isomer #6	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2556.3	Semi standard non polar	33892256
Histidinyl-Leucine,3TMS,isomer #6	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2548.5	Standard non polar	33892256
Histidinyl-Leucine,3TMS,isomer #6	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3151.1	Standard polar	33892256
Histidinyl-Leucine,3TMS,isomer #7	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2693.3	Semi standard non polar	33892256
Histidinyl-Leucine,3TMS,isomer #7	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2545.5	Standard non polar	33892256
Histidinyl-Leucine,3TMS,isomer #7	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3243.0	Standard polar	33892256
Histidinyl-Leucine,4TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2512.2	Semi standard non polar	33892256
Histidinyl-Leucine,4TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2528.4	Standard non polar	33892256
Histidinyl-Leucine,4TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2860.5	Standard polar	33892256
Histidinyl-Leucine,4TMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2557.6	Semi standard non polar	33892256
Histidinyl-Leucine,4TMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2557.9	Standard non polar	33892256
Histidinyl-Leucine,4TMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2774.9	Standard polar	33892256
Histidinyl-Leucine,4TMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2637.5	Semi standard non polar	33892256
Histidinyl-Leucine,4TMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2575.3	Standard non polar	33892256
Histidinyl-Leucine,4TMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2937.3	Standard polar	33892256
Histidinyl-Leucine,4TMS,isomer #4	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2688.0	Semi standard non polar	33892256
Histidinyl-Leucine,4TMS,isomer #4	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2646.8	Standard non polar	33892256
Histidinyl-Leucine,4TMS,isomer #4	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3027.7	Standard polar	33892256
Histidinyl-Leucine,5TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2689.4	Semi standard non polar	33892256
Histidinyl-Leucine,5TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2680.9	Standard non polar	33892256
Histidinyl-Leucine,5TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2758.0	Standard polar	33892256
Histidinyl-Leucine,2TBDMS,isomer #1	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2929.4	Semi standard non polar	33892256
Histidinyl-Leucine,2TBDMS,isomer #1	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2753.5	Standard non polar	33892256
Histidinyl-Leucine,2TBDMS,isomer #1	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3329.9	Standard polar	33892256
Histidinyl-Leucine,2TBDMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CN=C[NH]1)[Si](C)(C)C(C)(C)C	2890.1	Semi standard non polar	33892256
Histidinyl-Leucine,2TBDMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CN=C[NH]1)[Si](C)(C)C(C)(C)C	2708.3	Standard non polar	33892256
Histidinyl-Leucine,2TBDMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CN=C[NH]1)[Si](C)(C)C(C)(C)C	3563.4	Standard polar	33892256
Histidinyl-Leucine,2TBDMS,isomer #3	CC(C)CC(NC(=O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2961.6	Semi standard non polar	33892256
Histidinyl-Leucine,2TBDMS,isomer #3	CC(C)CC(NC(=O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2716.8	Standard non polar	33892256
Histidinyl-Leucine,2TBDMS,isomer #3	CC(C)CC(NC(=O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3711.1	Standard polar	33892256
Histidinyl-Leucine,2TBDMS,isomer #4	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2930.6	Semi standard non polar	33892256
Histidinyl-Leucine,2TBDMS,isomer #4	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2801.1	Standard non polar	33892256
Histidinyl-Leucine,2TBDMS,isomer #4	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3394.3	Standard polar	33892256
Histidinyl-Leucine,2TBDMS,isomer #5	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	3032.3	Semi standard non polar	33892256
Histidinyl-Leucine,2TBDMS,isomer #5	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2793.9	Standard non polar	33892256
Histidinyl-Leucine,2TBDMS,isomer #5	CC(C)CC(NC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	3459.2	Standard polar	33892256
Histidinyl-Leucine,2TBDMS,isomer #6	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3025.6	Semi standard non polar	33892256
Histidinyl-Leucine,2TBDMS,isomer #6	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2840.9	Standard non polar	33892256
Histidinyl-Leucine,2TBDMS,isomer #6	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3471.2	Standard polar	33892256
Histidinyl-Leucine,2TBDMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2986.1	Semi standard non polar	33892256
Histidinyl-Leucine,2TBDMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2755.6	Standard non polar	33892256
Histidinyl-Leucine,2TBDMS,isomer #7	CC(C)CC(C(=O)O)N(C(=O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3571.9	Standard polar	33892256
Histidinyl-Leucine,3TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3117.6	Semi standard non polar	33892256
Histidinyl-Leucine,3TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2968.0	Standard non polar	33892256
Histidinyl-Leucine,3TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CN=C[NH]1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3175.7	Standard polar	33892256
Histidinyl-Leucine,3TBDMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CN=CN1[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	3177.7	Semi standard non polar	33892256
Histidinyl-Leucine,3TBDMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CN=CN1[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	2990.6	Standard non polar	33892256
Histidinyl-Leucine,3TBDMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CN=CN1[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	3239.9	Standard polar	33892256
Histidinyl-Leucine,3TBDMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)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	3217.0	Semi standard non polar	33892256
Histidinyl-Leucine,3TBDMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)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	3005.1	Standard non polar	33892256
Histidinyl-Leucine,3TBDMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CN=C[NH]1)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	3207.4	Standard polar	33892256
Histidinyl-Leucine,3TBDMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3161.9	Semi standard non polar	33892256
Histidinyl-Leucine,3TBDMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2968.6	Standard non polar	33892256
Histidinyl-Leucine,3TBDMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3439.6	Standard polar	33892256
Histidinyl-Leucine,3TBDMS,isomer #5	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3215.9	Semi standard non polar	33892256
Histidinyl-Leucine,3TBDMS,isomer #5	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3039.3	Standard non polar	33892256
Histidinyl-Leucine,3TBDMS,isomer #5	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3305.5	Standard polar	33892256
Histidinyl-Leucine,3TBDMS,isomer #6	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3221.3	Semi standard non polar	33892256
Histidinyl-Leucine,3TBDMS,isomer #6	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3058.9	Standard non polar	33892256
Histidinyl-Leucine,3TBDMS,isomer #6	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3293.5	Standard polar	33892256
Histidinyl-Leucine,3TBDMS,isomer #7	CC(C)CC(NC(=O)C(CC1=CN=CN1[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	3374.4	Semi standard non polar	33892256
Histidinyl-Leucine,3TBDMS,isomer #7	CC(C)CC(NC(=O)C(CC1=CN=CN1[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	3073.8	Standard non polar	33892256
Histidinyl-Leucine,3TBDMS,isomer #7	CC(C)CC(NC(=O)C(CC1=CN=CN1[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	3355.6	Standard polar	33892256
Histidinyl-Leucine,4TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3356.4	Semi standard non polar	33892256
Histidinyl-Leucine,4TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3246.7	Standard non polar	33892256
Histidinyl-Leucine,4TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3166.1	Standard polar	33892256
Histidinyl-Leucine,4TBDMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3435.4	Semi standard non polar	33892256
Histidinyl-Leucine,4TBDMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3237.2	Standard non polar	33892256
Histidinyl-Leucine,4TBDMS,isomer #2	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3086.2	Standard polar	33892256
Histidinyl-Leucine,4TBDMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CN=CN1[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	3528.2	Semi standard non polar	33892256
Histidinyl-Leucine,4TBDMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CN=CN1[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	3270.3	Standard non polar	33892256
Histidinyl-Leucine,4TBDMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CN=CN1[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	3176.8	Standard polar	33892256
Histidinyl-Leucine,4TBDMS,isomer #4	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[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	3562.3	Semi standard non polar	33892256
Histidinyl-Leucine,4TBDMS,isomer #4	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[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	3307.0	Standard non polar	33892256
Histidinyl-Leucine,4TBDMS,isomer #4	CC(C)CC(C(=O)O)N(C(=O)C(CC1=CN=CN1[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	3251.5	Standard polar	33892256
Histidinyl-Leucine,5TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CN=CN1[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	3746.5	Semi standard non polar	33892256
Histidinyl-Leucine,5TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CN=CN1[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	3524.4	Standard non polar	33892256
Histidinyl-Leucine,5TBDMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CN=CN1[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	3146.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Histidinyl-Leucine GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dl-5910000000-a10e7828100703efa7f8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Histidinyl-Leucine GC-MS (1 TMS) - 70eV, Positive	splash10-001l-7921000000-92a489c20f29f73bb6b3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Histidinyl-Leucine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Histidinyl-Leucine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Histidinyl-Leucine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Histidinyl-Leucine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Histidinyl-Leucine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Histidinyl-Leucine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Histidinyl-Leucine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Histidinyl-Leucine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	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 - Histidinyl-Leucine 10V, Positive-QTOF	splash10-0i00-1590000000-fac17f938ef18c241e56	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Leucine 20V, Positive-QTOF	splash10-03du-9720000000-a7f1fc47124c35a8c003	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Leucine 40V, Positive-QTOF	splash10-01qc-9100000000-3ac3a2aa43f034451532	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Leucine 10V, Negative-QTOF	splash10-014i-0190000000-4ac77dae15302a723f2f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Leucine 20V, Negative-QTOF	splash10-00li-3960000000-ab5ae798996c0811cc68	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Leucine 40V, Negative-QTOF	splash10-001r-9800000000-affa2aa5be6c5c5aec34	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Leucine 10V, Positive-QTOF	splash10-044i-0690000000-5d5ffe2e3978532c0900	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Leucine 20V, Positive-QTOF	splash10-03di-4920000000-59f1d162679040b776d5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Leucine 40V, Positive-QTOF	splash10-03e9-9700000000-58b5f19d0ef584f0fed3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Leucine 10V, Negative-QTOF	splash10-014i-0290000000-d2d9740543ff78b9be14	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Leucine 20V, Negative-QTOF	splash10-001i-3910000000-05a8721f060cdf271287	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Leucine 40V, Negative-QTOF	splash10-0006-9200000000-b5930c4f39286b7df734	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KEGG Compound ID

C05010

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440549

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Histidinyl-Leucine (HMDB0253179)

MOL for HMDB0253179 (Histidinyl-Leucine)

3D MOL for HMDB0253179 (Histidinyl-Leucine)

3D SDF for HMDB0253179 (Histidinyl-Leucine)

3D-SDF for HMDB0253179 (Histidinyl-Leucine)

PDB for HMDB0253179 (Histidinyl-Leucine)

3D PDB for HMDB0253179 (Histidinyl-Leucine)

SMILES for HMDB0253179 (Histidinyl-Leucine)

INCHI for HMDB0253179 (Histidinyl-Leucine)

Structure for HMDB0253179 (Histidinyl-Leucine)

3D Structure for HMDB0253179 (Histidinyl-Leucine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra