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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 15:41:37 UTC

HMDB ID

HMDB0028689

Secondary Accession Numbers

HMDB28689

Metabolite Identification

Common Name

Alanylhistidine

Description

Alanylhistidine, also known as AH or L-ala-L-his, 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. Alanylhistidine 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 alanylhistidine a potential biomarker for the consumption of these foods. Alanylhistidine 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 a significant number of articles have been published on Alanylhistidine.

Structure

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

HMDB0028689
     RDKit          3D
Alanylhistidine
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.9594   -0.4634    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3494    0.9197    0.1810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1113    1.9065   -0.4979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823    0.8717   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6531    1.6434   -1.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563   -0.0489    0.1834 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144   -0.1279   -0.3244 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2310    0.2137    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    0.1737    0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529   -0.8727    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640   -0.4583    0.0689 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6580    0.8304   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3896    1.2184   -0.0597 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326   -1.5078   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679   -2.4026   -0.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375   -1.9014   -1.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4012   -1.0940    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0278   -0.4688    0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7614   -0.8806   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2608    1.2222    1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9406    2.2545    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689    2.6485   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305   -0.6893    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    0.6164   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548    1.2113    1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551   -0.5082    1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3595   -1.8618    0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6299   -1.0299    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624    1.4478   -0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0206   -2.8627   -1.4257 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
 13  9  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  1
  3 21  1  0
  3 22  1  0
  6 23  1  0
  7 24  1  6
  8 25  1  0
  8 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 16 30  1  0
M  END


  Mrv1652304062013192D          

 16 16  0  0  0  0            999 V2000
 2501.2716 2501.2194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.2716 2500.3942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.9922 2499.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7067 2500.4066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.9922 2499.1700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.2778 2498.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7067 2498.7564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.5571 2501.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.9860 2501.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7005 2501.2194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.9860 2502.4560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.1707 2501.7138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5031 2501.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.7581 2500.4439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5833 2500.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.8382 2501.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 15 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028689

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H](N)C(=O)N[C@@H](CC1=CNC=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N4O3/c1-5(10)8(14)13-7(9(15)16)2-6-3-11-4-12-6/h3-5,7H,2,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,7-/m0/s1

> <INCHI_KEY>
XZWXFWBHYRFLEF-FSPLSTOPSA-N

> <FORMULA>
C9H14N4O3

> <MOLECULAR_WEIGHT>
226.236

> <EXACT_MASS>
226.106590327

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.75683002378748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-aminopropanamido]-3-(1H-imidazol-4-yl)propanoic acid

> <ALOGPS_LOGP>
-2.80

> <JCHEM_LOGP>
-3.8904554251929073

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.81260742332292

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3603239928007707

> <JCHEM_PKA_STRONGEST_BASIC>
8.394797122252138

> <JCHEM_POLAR_SURFACE_AREA>
121.10000000000002

> <JCHEM_REFRACTIVITY>
54.7907

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-aminopropanamido]-3-(1H-imidazol-4-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028689
     RDKit          3D
Alanylhistidine
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.9594   -0.4634    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3494    0.9197    0.1810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1113    1.9065   -0.4979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823    0.8717   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6531    1.6434   -1.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563   -0.0489    0.1834 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144   -0.1279   -0.3244 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2310    0.2137    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    0.1737    0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529   -0.8727    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640   -0.4583    0.0689 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6580    0.8304   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3896    1.2184   -0.0597 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326   -1.5078   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679   -2.4026   -0.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375   -1.9014   -1.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4012   -1.0940    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0278   -0.4688    0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7614   -0.8806   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2608    1.2222    1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9406    2.2545    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689    2.6485   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305   -0.6893    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    0.6164   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548    1.2113    1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551   -0.5082    1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3595   -1.8618    0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6299   -1.0299    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624    1.4478   -0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0206   -2.8627   -1.4257 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
 13  9  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  1
  3 21  1  0
  3 22  1  0
  6 23  1  0
  7 24  1  6
  8 25  1  0
  8 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 16 30  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    4669.0404668.943   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4669.0404667.403   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4670.3854666.657   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    4671.7194667.426   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    4670.3854665.117   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4669.0524664.345   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0    4671.7194664.345   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0    4667.7074669.711   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    4670.3744669.711   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    4671.7084668.943   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    4670.3744671.251   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0    4665.1194669.866   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0    4663.8724668.960   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0    4664.3484667.495   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0    4665.8894667.495   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    4666.3654668.960   0.000  0.00  0.00           C+0
CONECT    1    2    8    9                                                  
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   16                                                       
CONECT    9    1   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12   13   16                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   16   14                                                       
CONECT   16   15   12    8                                                  
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0028689
HETATM    1  C1  UNL     1      -3.959  -0.463   0.121  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.349   0.920   0.181  1.00  0.00           C  
HETATM    3  N1  UNL     1      -4.111   1.907  -0.498  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.982   0.872  -0.357  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.653   1.643  -1.284  1.00  0.00           O  
HETATM    6  N2  UNL     1      -1.056  -0.049   0.183  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.314  -0.128  -0.324  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.231   0.214   0.807  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.667   0.174   0.440  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.553  -0.873   0.513  1.00  0.00           C  
HETATM   11  N3  UNL     1       4.764  -0.458   0.069  1.00  0.00           N  
HETATM   12  C8  UNL     1       4.658   0.830  -0.283  1.00  0.00           C  
HETATM   13  N4  UNL     1       3.390   1.218  -0.060  1.00  0.00           N  
HETATM   14  C9  UNL     1       0.533  -1.508  -0.793  1.00  0.00           C  
HETATM   15  O2  UNL     1      -0.368  -2.403  -0.717  1.00  0.00           O  
HETATM   16  O3  UNL     1       1.738  -1.901  -1.345  1.00  0.00           O  
HETATM   17  H1  UNL     1      -3.401  -1.094   0.836  1.00  0.00           H  
HETATM   18  H2  UNL     1      -5.028  -0.469   0.350  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.761  -0.881  -0.895  1.00  0.00           H  
HETATM   20  H4  UNL     1      -3.261   1.222   1.260  1.00  0.00           H  
HETATM   21  H5  UNL     1      -4.941   2.255   0.025  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.569   2.648  -0.966  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.330  -0.689   0.953  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.442   0.616  -1.137  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.955   1.211   1.226  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.055  -0.508   1.643  1.00  0.00           H  
HETATM   27  H11 UNL     1       3.360  -1.862   0.858  1.00  0.00           H  
HETATM   28  H12 UNL     1       5.630  -1.030   0.007  1.00  0.00           H  
HETATM   29  H13 UNL     1       5.462   1.448  -0.678  1.00  0.00           H  
HETATM   30  H14 UNL     1       2.021  -2.863  -1.426  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4   20
CONECT    3   21   22
CONECT    4    5    5    6
CONECT    6    7   23
CONECT    7    8   14   24
CONECT    8    9   25   26
CONECT    9   10   10   13
CONECT   10   11   27
CONECT   11   12   28
CONECT   12   13   13   29
CONECT   14   15   15   16
CONECT   16   30
END

HMDB0028689
     RDKit          3D
Alanylhistidine
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.9594   -0.4634    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3494    0.9197    0.1810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1113    1.9065   -0.4979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823    0.8717   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6531    1.6434   -1.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563   -0.0489    0.1834 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144   -0.1279   -0.3244 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2310    0.2137    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    0.1737    0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529   -0.8727    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640   -0.4583    0.0689 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6580    0.8304   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3896    1.2184   -0.0597 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326   -1.5078   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679   -2.4026   -0.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375   -1.9014   -1.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4012   -1.0940    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0278   -0.4688    0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7614   -0.8806   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2608    1.2222    1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9406    2.2545    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689    2.6485   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305   -0.6893    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    0.6164   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548    1.2113    1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551   -0.5082    1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3595   -1.8618    0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6299   -1.0299    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624    1.4478   -0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0206   -2.8627   -1.4257 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
 13  9  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  1
  3 21  1  0
  3 22  1  0
  6 23  1  0
  7 24  1  6
  8 25  1  0
  8 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 16 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
AH	ChEBI
Alanyl-histidine	ChEBI
L-Ala-L-his	ChEBI
N-L-Alanyl-L-histidine	ChEBI
Alanylhistidine, (D-his-L-ala)-isomer	HMDB
a-H Dipeptide	HMDB
AH dipeptide	HMDB
Ala-his	HMDB
Alanine histidine dipeptide	HMDB
Alanine-histidine dipeptide	HMDB
L-Alanyl-L-histidine	HMDB
N-Alanylhistidine	HMDB
Alanylhistidine	ChEBI

Chemical Formula

C₉H₁₄N₄O₃

Average Molecular Weight

226.236

Monoisotopic Molecular Weight

226.106590327

IUPAC Name

(2S)-2-[(2S)-2-aminopropanamido]-3-(1H-imidazol-4-yl)propanoic acid

Traditional Name

(2S)-2-[(2S)-2-aminopropanamido]-3-(1H-imidazol-4-yl)propanoic acid

CAS Registry Number

3253-17-6

SMILES

C[C@H](N)C(=O)N[C@@H](CC1=CNC=N1)C(O)=O

InChI Identifier

InChI=1S/C9H14N4O3/c1-5(10)8(14)13-7(9(15)16)2-6-3-11-4-12-6/h3-5,7H,2,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,7-/m0/s1

InChI Key

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

dipeptide (CHEBI:73771 )

Ontology

Not Available

Feces (PMID: 25037050)

Source

Endogenous

Endogenous (HMDB: HMDB0028689)

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-3.92	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	12.1 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-3.9	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	3.36	ChemAxon
pKa (Strongest Basic)	8.39	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	5	ChemAxon
Refractivity	54.79 m³·mol⁻¹	ChemAxon
Polarizability	21.76 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]+	152.535	30932474
DeepCCS	[M-H]-	150.14	30932474
DeepCCS	[M-2H]-	183.101	30932474
DeepCCS	[M+Na]+	158.56	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.	1.79 minutes	32390414
Predicted by Siyang on May 30, 2022	9.6163 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.1 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	423.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	381.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	264.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	39.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	159.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	65.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	309.6 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	230.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	947.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	571.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	44.1 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	660.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	182.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	307.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	642.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	701.9 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	403.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alanylhistidine	C[C@H](N)C(=O)N[C@@H](CC1=CNC=N1)C(O)=O	3179.8	Standard polar	33892256
Alanylhistidine	C[C@H](N)C(=O)N[C@@H](CC1=CNC=N1)C(O)=O	2004.0	Standard non polar	33892256
Alanylhistidine	C[C@H](N)C(=O)N[C@@H](CC1=CNC=N1)C(O)=O	2357.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alanylhistidine,1TMS,isomer #1	C[C@H](N)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C	2236.1	Semi standard non polar	33892256
Alanylhistidine,1TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O	2293.7	Semi standard non polar	33892256
Alanylhistidine,1TMS,isomer #3	C[C@H](N)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C	2184.4	Semi standard non polar	33892256
Alanylhistidine,1TMS,isomer #4	C[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O	2350.1	Semi standard non polar	33892256
Alanylhistidine,2TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C	2309.6	Semi standard non polar	33892256
Alanylhistidine,2TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C	2232.3	Standard non polar	33892256
Alanylhistidine,2TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C	3299.8	Standard polar	33892256
Alanylhistidine,2TMS,isomer #2	C[C@H](N)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2197.9	Semi standard non polar	33892256
Alanylhistidine,2TMS,isomer #2	C[C@H](N)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2213.8	Standard non polar	33892256
Alanylhistidine,2TMS,isomer #2	C[C@H](N)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3528.1	Standard polar	33892256
Alanylhistidine,2TMS,isomer #3	C[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	2364.2	Semi standard non polar	33892256
Alanylhistidine,2TMS,isomer #3	C[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	2159.0	Standard non polar	33892256
Alanylhistidine,2TMS,isomer #3	C[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	3771.6	Standard polar	33892256
Alanylhistidine,2TMS,isomer #4	C[C@@H](C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2407.3	Semi standard non polar	33892256
Alanylhistidine,2TMS,isomer #4	C[C@@H](C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2428.1	Standard non polar	33892256
Alanylhistidine,2TMS,isomer #4	C[C@@H](C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3472.4	Standard polar	33892256
Alanylhistidine,2TMS,isomer #5	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C	2246.4	Semi standard non polar	33892256
Alanylhistidine,2TMS,isomer #5	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C	2318.8	Standard non polar	33892256
Alanylhistidine,2TMS,isomer #5	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C	3258.9	Standard polar	33892256
Alanylhistidine,2TMS,isomer #6	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O	2408.4	Semi standard non polar	33892256
Alanylhistidine,2TMS,isomer #6	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O	2287.7	Standard non polar	33892256
Alanylhistidine,2TMS,isomer #6	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O	3424.0	Standard polar	33892256
Alanylhistidine,2TMS,isomer #7	C[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)[Si](C)(C)C	2321.9	Semi standard non polar	33892256
Alanylhistidine,2TMS,isomer #7	C[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)[Si](C)(C)C	2280.5	Standard non polar	33892256
Alanylhistidine,2TMS,isomer #7	C[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)[Si](C)(C)C	3543.3	Standard polar	33892256
Alanylhistidine,3TMS,isomer #1	C[C@@H](C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2382.5	Semi standard non polar	33892256
Alanylhistidine,3TMS,isomer #1	C[C@@H](C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2366.1	Standard non polar	33892256
Alanylhistidine,3TMS,isomer #1	C[C@@H](C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3048.4	Standard polar	33892256
Alanylhistidine,3TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2255.7	Semi standard non polar	33892256
Alanylhistidine,3TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2290.0	Standard non polar	33892256
Alanylhistidine,3TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2916.7	Standard polar	33892256
Alanylhistidine,3TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	2428.4	Semi standard non polar	33892256
Alanylhistidine,3TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	2252.3	Standard non polar	33892256
Alanylhistidine,3TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	3073.7	Standard polar	33892256
Alanylhistidine,3TMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2334.8	Semi standard non polar	33892256
Alanylhistidine,3TMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2292.6	Standard non polar	33892256
Alanylhistidine,3TMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3312.0	Standard polar	33892256
Alanylhistidine,3TMS,isomer #5	C[C@@H](C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2350.9	Semi standard non polar	33892256
Alanylhistidine,3TMS,isomer #5	C[C@@H](C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2441.1	Standard non polar	33892256
Alanylhistidine,3TMS,isomer #5	C[C@@H](C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3038.7	Standard polar	33892256
Alanylhistidine,3TMS,isomer #6	C[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2559.5	Semi standard non polar	33892256
Alanylhistidine,3TMS,isomer #6	C[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2420.0	Standard non polar	33892256
Alanylhistidine,3TMS,isomer #6	C[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3194.5	Standard polar	33892256
Alanylhistidine,3TMS,isomer #7	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)[Si](C)(C)C	2375.6	Semi standard non polar	33892256
Alanylhistidine,3TMS,isomer #7	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)[Si](C)(C)C	2356.7	Standard non polar	33892256
Alanylhistidine,3TMS,isomer #7	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)[Si](C)(C)C	3045.3	Standard polar	33892256
Alanylhistidine,4TMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2397.9	Semi standard non polar	33892256
Alanylhistidine,4TMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2427.3	Standard non polar	33892256
Alanylhistidine,4TMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2677.2	Standard polar	33892256
Alanylhistidine,4TMS,isomer #2	C[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2540.3	Semi standard non polar	33892256
Alanylhistidine,4TMS,isomer #2	C[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2413.3	Standard non polar	33892256
Alanylhistidine,4TMS,isomer #2	C[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2902.3	Standard polar	33892256
Alanylhistidine,4TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2393.0	Semi standard non polar	33892256
Alanylhistidine,4TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2356.1	Standard non polar	33892256
Alanylhistidine,4TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2792.8	Standard polar	33892256
Alanylhistidine,4TMS,isomer #4	C[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2485.9	Semi standard non polar	33892256
Alanylhistidine,4TMS,isomer #4	C[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2500.9	Standard non polar	33892256
Alanylhistidine,4TMS,isomer #4	C[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2905.3	Standard polar	33892256
Alanylhistidine,5TMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2538.5	Semi standard non polar	33892256
Alanylhistidine,5TMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2504.4	Standard non polar	33892256
Alanylhistidine,5TMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2681.2	Standard polar	33892256
Alanylhistidine,1TBDMS,isomer #1	C[C@H](N)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C	2471.8	Semi standard non polar	33892256
Alanylhistidine,1TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O	2521.5	Semi standard non polar	33892256
Alanylhistidine,1TBDMS,isomer #3	C[C@H](N)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	2436.2	Semi standard non polar	33892256
Alanylhistidine,1TBDMS,isomer #4	C[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O	2628.0	Semi standard non polar	33892256
Alanylhistidine,2TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C	2757.9	Semi standard non polar	33892256
Alanylhistidine,2TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C	2660.0	Standard non polar	33892256
Alanylhistidine,2TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C	3312.6	Standard polar	33892256
Alanylhistidine,2TBDMS,isomer #2	C[C@H](N)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2671.8	Semi standard non polar	33892256
Alanylhistidine,2TBDMS,isomer #2	C[C@H](N)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2628.2	Standard non polar	33892256
Alanylhistidine,2TBDMS,isomer #2	C[C@H](N)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3522.7	Standard polar	33892256
Alanylhistidine,2TBDMS,isomer #3	C[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C	2853.6	Semi standard non polar	33892256
Alanylhistidine,2TBDMS,isomer #3	C[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C	2550.8	Standard non polar	33892256
Alanylhistidine,2TBDMS,isomer #3	C[C@H](N)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C	3717.4	Standard polar	33892256
Alanylhistidine,2TBDMS,isomer #4	C[C@@H](C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2859.1	Semi standard non polar	33892256
Alanylhistidine,2TBDMS,isomer #4	C[C@@H](C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2810.6	Standard non polar	33892256
Alanylhistidine,2TBDMS,isomer #4	C[C@@H](C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3412.0	Standard polar	33892256
Alanylhistidine,2TBDMS,isomer #5	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	2718.4	Semi standard non polar	33892256
Alanylhistidine,2TBDMS,isomer #5	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	2719.6	Standard non polar	33892256
Alanylhistidine,2TBDMS,isomer #5	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3283.1	Standard polar	33892256
Alanylhistidine,2TBDMS,isomer #6	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O	2903.7	Semi standard non polar	33892256
Alanylhistidine,2TBDMS,isomer #6	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O	2663.7	Standard non polar	33892256
Alanylhistidine,2TBDMS,isomer #6	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O	3401.6	Standard polar	33892256
Alanylhistidine,2TBDMS,isomer #7	C[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	2809.7	Semi standard non polar	33892256
Alanylhistidine,2TBDMS,isomer #7	C[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	2641.9	Standard non polar	33892256
Alanylhistidine,2TBDMS,isomer #7	C[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3520.7	Standard polar	33892256
Alanylhistidine,3TBDMS,isomer #1	C[C@@H](C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3101.4	Semi standard non polar	33892256
Alanylhistidine,3TBDMS,isomer #1	C[C@@H](C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2937.9	Standard non polar	33892256
Alanylhistidine,3TBDMS,isomer #1	C[C@@H](C(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3157.5	Standard polar	33892256
Alanylhistidine,3TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2952.1	Semi standard non polar	33892256
Alanylhistidine,3TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2867.6	Standard non polar	33892256
Alanylhistidine,3TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3094.4	Standard polar	33892256
Alanylhistidine,3TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C	3091.0	Semi standard non polar	33892256
Alanylhistidine,3TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C	2850.7	Standard non polar	33892256
Alanylhistidine,3TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C	3191.1	Standard polar	33892256
Alanylhistidine,3TBDMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2999.9	Semi standard non polar	33892256
Alanylhistidine,3TBDMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2853.4	Standard non polar	33892256
Alanylhistidine,3TBDMS,isomer #4	C[C@H](N)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3385.6	Standard polar	33892256
Alanylhistidine,3TBDMS,isomer #5	C[C@@H](C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3021.8	Semi standard non polar	33892256
Alanylhistidine,3TBDMS,isomer #5	C[C@@H](C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2994.6	Standard non polar	33892256
Alanylhistidine,3TBDMS,isomer #5	C[C@@H](C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3160.6	Standard polar	33892256
Alanylhistidine,3TBDMS,isomer #6	C[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3235.3	Semi standard non polar	33892256
Alanylhistidine,3TBDMS,isomer #6	C[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2956.4	Standard non polar	33892256
Alanylhistidine,3TBDMS,isomer #6	C[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3272.8	Standard polar	33892256
Alanylhistidine,3TBDMS,isomer #7	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3074.9	Semi standard non polar	33892256
Alanylhistidine,3TBDMS,isomer #7	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	2914.9	Standard non polar	33892256
Alanylhistidine,3TBDMS,isomer #7	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)[Si](C)(C)C(C)(C)C	3194.1	Standard polar	33892256
Alanylhistidine,4TBDMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3257.2	Semi standard non polar	33892256
Alanylhistidine,4TBDMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3135.6	Standard non polar	33892256
Alanylhistidine,4TBDMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC1=C[NH]C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2987.5	Standard polar	33892256
Alanylhistidine,4TBDMS,isomer #2	C[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3414.0	Semi standard non polar	33892256
Alanylhistidine,4TBDMS,isomer #2	C[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3139.1	Standard non polar	33892256
Alanylhistidine,4TBDMS,isomer #2	C[C@@H](C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3139.7	Standard polar	33892256
Alanylhistidine,4TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3258.7	Semi standard non polar	33892256
Alanylhistidine,4TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3091.6	Standard non polar	33892256
Alanylhistidine,4TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3097.1	Standard polar	33892256
Alanylhistidine,4TBDMS,isomer #4	C[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3376.5	Semi standard non polar	33892256
Alanylhistidine,4TBDMS,isomer #4	C[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3186.3	Standard non polar	33892256
Alanylhistidine,4TBDMS,isomer #4	C[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3141.5	Standard polar	33892256
Alanylhistidine,5TBDMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3575.3	Semi standard non polar	33892256
Alanylhistidine,5TBDMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3370.0	Standard non polar	33892256
Alanylhistidine,5TBDMS,isomer #1	C[C@@H](C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3057.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alanylhistidine 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 - Alanylhistidine 10V, Positive-QTOF	splash10-056r-4390000000-79952bcbc9ced3c0a208	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylhistidine 20V, Positive-QTOF	splash10-0006-9300000000-f5b750e7134970fc2f96	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylhistidine 40V, Positive-QTOF	splash10-052f-9400000000-3fa802e757722275f65c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylhistidine 10V, Negative-QTOF	splash10-004i-0290000000-6c4a74535fd60f51ba5b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylhistidine 20V, Negative-QTOF	splash10-0fa9-4930000000-a6b871c53bf3c1080258	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylhistidine 40V, Negative-QTOF	splash10-00el-9400000000-96ee6aa9db8324b285da	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylhistidine 10V, Positive-QTOF	splash10-004i-0290000000-87d68e5230e1353b5f72	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylhistidine 20V, Positive-QTOF	splash10-03dr-1900000000-4b04aca6987c20503492	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylhistidine 40V, Positive-QTOF	splash10-01po-9400000000-86a177a2fb8bb71bb59d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylhistidine 10V, Negative-QTOF	splash10-004i-0190000000-4c3687ed3b16bcde3e56	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylhistidine 20V, Negative-QTOF	splash10-00a6-9310000000-973141e5fb8a4618fa75	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylhistidine 40V, Negative-QTOF	splash10-066u-9400000000-5fe2bb76010ea05627d0	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

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

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

Associated Disorders and Diseases

Disease References

Colorectal cancer
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

FDB111748

KNApSAcK ID

Not Available

Chemspider ID

8013175

KEGG Compound ID

Not Available

BioCyc ID

CPD-13401

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9837455

PDB ID

Not Available

ChEBI ID

73771

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

Kuroda M, Harada T: Increase of gamma-glutamyl-beta-alanyl-histidine isopeptide in the macromolecular fraction of model chicken extract during heating and distribution in commercial chicken extracts. Poult Sci. 2002 Apr;81(4):590-4. [PubMed:11989761 ]
Mastrolorenzo A, Scozzafava A, Supuran CT: 4-toluenesulfonylureido derivatives of amines, amino acids and dipeptides: a novel class of potential antitumor agents. Eur J Pharm Sci. 2000 Oct;11(4):325-32. [PubMed:11033076 ]
Gorzsas A, Andersson I, Pettersson L: Speciation in aqueous vanadate-ligand and peroxovanadate-ligand systems. J Inorg Biochem. 2009 Apr;103(4):517-26. doi: 10.1016/j.jinorgbio.2008.12.006. Epub 2008 Dec 24. [PubMed:19162328 ]
Brotman DN, Flancbaum L, Kang YH, Merrill GF, Fisher H: Positive inotropic effect of carcinine in the isolated perfused guinea pig heart. Crit Care Med. 1990 Mar;18(3):317-21. [PubMed:2302959 ]
Shimizu M: Detection of the peptidyltransferase activity of a dipeptide, alanylhistidine, in the absence of ribosomes. J Biochem. 1996 May;119(5):832-4. [PubMed:8797080 ]
Zhu X, Gallogly MM, Mieyal JJ, Anderson VE, Sayre LM: Covalent cross-linking of glutathione and carnosine to proteins by 4-oxo-2-nonenal. Chem Res Toxicol. 2009 Jun;22(6):1050-9. doi: 10.1021/tx9000144. [PubMed:19480392 ]
Reeve VE, Bosnic M, Rozinova E: Carnosine (beta-alanylhistidine) protects from the suppression of contact hypersensitivity by ultraviolet B (280-320 nm) radiation or by cis urocanic acid. Immunology. 1993 Jan;78(1):99-104. [PubMed:8436408 ]
Fitzpatrick JC, Fisher H, Flancbaum L: Effect of histamine antagonists on myocardial carcinine metabolism during compound 48/80-induced shock. J Surg Res. 1990 Oct;49(4):293-7. [PubMed:2214737 ]
Tanaka Y, Kamei K, Otoguro K, Omura S: Heme-dependent radical generation: possible involvement in antimalarial action of non-peroxide microbial metabolites, nanaomycin A and radicicol. J Antibiot (Tokyo). 1999 Oct;52(10):880-8. [PubMed:10604757 ]
Baslow MH: A novel key-lock mechanism for inactivating amino acid neurotransmitters during transit across extracellular space. Amino Acids. 2010 Jan;38(1):51-5. doi: 10.1007/s00726-009-0232-0. Epub 2009 Jan 17. [PubMed:19151913 ]
Brasun J, Matera-Witkiewicz A, Oldziej S, Pratesi A, Ginanneschi M, Messori L: Impact of ring size on the copper(II) coordination abilities of cyclic tetrapeptides. J Inorg Biochem. 2009 May;103(5):813-7. doi: 10.1016/j.jinorgbio.2009.02.003. Epub 2009 Feb 23. [PubMed:19329186 ]
Schmidt H, Andersson I, Rehder D, Pettersson L: Speciation in the vanadate-alanylhistidine-peroxide system. J Inorg Biochem. 2000 May 30;80(1-2):149-51. [PubMed:10885477 ]
Kuroda M, Harada T: Distribution of gamma-glutamyl-beta-alanylhistidine isopeptide in the macromolecular fractions of commercial meat extracts and correlation with the color of the macromolecular fractions. J Agric Food Chem. 2002 Mar 27;50(7):2088-93. [PubMed:11902961 ]
Babizhayev MA, Yegorov YE: Advanced drug delivery of N-acetylcarnosine (N-acetyl-beta-alanyl-L-histidine), carcinine (beta-alanylhistamine) and L-carnosine (beta-alanyl-L-histidine) in targeting peptide compounds as pharmacological chaperones for use in tissue engineering, human disease management and therapy: from in vitro to the clinic. Recent Pat Drug Deliv Formul. 2010 Nov;4(3):198-230. [PubMed:20863274 ]
Decker EA, Ivanov V, Zhu BZ, Frei B: Inhibition of low-density lipoprotein oxidation by carnosine histidine. J Agric Food Chem. 2001 Jan;49(1):511-6. [PubMed:11305256 ]
Kuroda M, Ohtake R, Suzuki E, Harada T: Investigation on the formation and the determination of gamma-glutamyl-beta-alanylhistidine and related isopeptide in the macromolecular fraction of beef soup stock. J Agric Food Chem. 2000 Dec;48(12):6317-24. [PubMed:11312803 ]

Showing metabocard for Alanylhistidine (HMDB0028689)

MOL for HMDB0028689 (Alanylhistidine)

3D MOL for HMDB0028689 (Alanylhistidine)

3D SDF for HMDB0028689 (Alanylhistidine)

3D-SDF for HMDB0028689 (Alanylhistidine)

PDB for HMDB0028689 (Alanylhistidine)

3D PDB for HMDB0028689 (Alanylhistidine)

SMILES for HMDB0028689 (Alanylhistidine)

INCHI for HMDB0028689 (Alanylhistidine)

Structure for HMDB0028689 (Alanylhistidine)

3D Structure for HMDB0028689 (Alanylhistidine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra