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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 12:19:57 UTC

Update Date

2021-09-24 12:19:57 UTC

HMDB ID

HMDB0304775

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Alanyl-Histidine

Description

Alanylhistidine, also known as ala-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. Based on a literature review very few articles have been published on Alanylhistidine.

Structure

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

HMDB0304775
     RDKit          3D
Alanyl-Histidine
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.6008    0.7872    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183   -0.6089    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9611   -1.1331   -0.7459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   -0.6053   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927   -1.8162   -0.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650    0.4485   -0.1241 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631    0.3800   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361   -0.1090    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709   -0.3002    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376   -0.5661    1.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647   -0.7243    1.0238 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751   -0.5620   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850   -0.3000   -0.6475 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8822    1.8110   -0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290    2.1772   -1.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975    2.8206   -0.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0694    1.2126   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3969    0.6952    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7700    1.4179    0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2263   -1.2244    1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6514   -0.9022   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2040   -2.1395   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979   -2.2258   -1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772   -0.2010   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550   -1.0925    0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640    0.5435    1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101   -0.6448    2.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -0.6292   -0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0870   -0.1537   -1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949    3.6443   -0.0668 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
  4  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  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  0
  3 21  1  0
  3 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
 16 30  1  0
M  END


  Mrv1652304032018422D          

 16 16  0  0  0  0            999 V2000
    2.7112    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    4.8268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  2  0  0  0  0
 12  4  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  4  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304775

> <DATABASE_NAME>
hmdb

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

> <INCHI_KEY>
XZWXFWBHYRFLEF-UHFFFAOYSA-N

> <FORMULA>
C9H14N4O3

> <MOLECULAR_WEIGHT>
226.2325

> <EXACT_MASS>
226.106590334

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.771562120930767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-amino-1-hydroxypropylidene)amino]-3-(1H-imidazol-5-yl)propanoic acid

> <ALOGPS_LOGP>
-2.87

> <JCHEM_LOGP>
-4.930712745092996

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.999703301180792

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1524463692909164

> <JCHEM_PKA_STRONGEST_BASIC>
9.570096132861995

> <JCHEM_POLAR_SURFACE_AREA>
124.59000000000002

> <JCHEM_REFRACTIVITY>
55.8781

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304775
     RDKit          3D
Alanyl-Histidine
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.6008    0.7872    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183   -0.6089    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9611   -1.1331   -0.7459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   -0.6053   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927   -1.8162   -0.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650    0.4485   -0.1241 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631    0.3800   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361   -0.1090    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709   -0.3002    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376   -0.5661    1.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647   -0.7243    1.0238 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751   -0.5620   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850   -0.3000   -0.6475 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8822    1.8110   -0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290    2.1772   -1.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975    2.8206   -0.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0694    1.2126   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3969    0.6952    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7700    1.4179    0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2263   -1.2244    1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6514   -0.9022   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2040   -2.1395   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979   -2.2258   -1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772   -0.2010   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550   -1.0925    0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640    0.5435    1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101   -0.6448    2.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -0.6292   -0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0870   -0.1537   -1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949    3.6443   -0.0668 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
  4  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  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  0
  3 21  1  0
  3 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
 16 30  1  0
M  END

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0       5.061   9.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.727   8.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.727   6.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.727   3.620   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.393   9.010   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       2.393   5.930   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       5.061   5.930   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       5.061   4.390   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.727   2.080   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6    7                                                       
CONECT    3    6   11                                                       
CONECT    4   11   12                                                       
CONECT    5    1    8   10                                                  
CONECT    6    2    3   12                                                  
CONECT    7    2    9   13                                                  
CONECT    8    5   13   14                                                  
CONECT    9    7   15   16                                                  
CONECT   10    5                                                            
CONECT   11    3    4                                                       
CONECT   12    4    6                                                       
CONECT   13    7    8                                                       
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16    9                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0304775
HETATM    1  C1  UNL     1      -3.601   0.787   0.616  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.118  -0.609   0.284  1.00  0.00           C  
HETATM    3  N1  UNL     1      -3.961  -1.133  -0.746  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.679  -0.605  -0.093  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.093  -1.816  -0.425  1.00  0.00           O  
HETATM    6  N2  UNL     1      -0.965   0.448  -0.124  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.463   0.380  -0.508  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.236  -0.109   0.662  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.671  -0.300   0.478  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.538  -0.566   1.517  1.00  0.00           C  
HETATM   11  N3  UNL     1       4.765  -0.724   1.024  1.00  0.00           N  
HETATM   12  C8  UNL     1       4.675  -0.562  -0.301  1.00  0.00           C  
HETATM   13  N4  UNL     1       3.385  -0.300  -0.647  1.00  0.00           N  
HETATM   14  C9  UNL     1       0.882   1.811  -0.734  1.00  0.00           C  
HETATM   15  O2  UNL     1       2.029   2.177  -1.019  1.00  0.00           O  
HETATM   16  O3  UNL     1      -0.098   2.821  -0.615  1.00  0.00           O  
HETATM   17  H1  UNL     1      -4.069   1.213  -0.298  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.397   0.695   1.383  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.770   1.418   0.990  1.00  0.00           H  
HETATM   20  H4  UNL     1      -3.226  -1.224   1.216  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.651  -0.902  -1.707  1.00  0.00           H  
HETATM   22  H6  UNL     1      -4.204  -2.140  -0.622  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.198  -2.226  -1.332  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.577  -0.201  -1.420  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.755  -1.092   0.959  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.064   0.544   1.563  1.00  0.00           H  
HETATM   27  H11 UNL     1       3.310  -0.645   2.582  1.00  0.00           H  
HETATM   28  H12 UNL     1       5.499  -0.629  -0.982  1.00  0.00           H  
HETATM   29  H13 UNL     1       3.087  -0.154  -1.633  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.095   3.644  -0.067  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4   20
CONECT    3   21   22
CONECT    4    5    6    6
CONECT    5   23
CONECT    6    7
CONECT    7    8   14   24
CONECT    8    9   25   26
CONECT    9   10   10   13
CONECT   10   11   27
CONECT   11   12   12
CONECT   12   13   28
CONECT   13   29
CONECT   14   15   15   16
CONECT   16   30
END

HMDB0304775
     RDKit          3D
Alanyl-Histidine
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.6008    0.7872    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183   -0.6089    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9611   -1.1331   -0.7459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   -0.6053   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927   -1.8162   -0.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650    0.4485   -0.1241 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631    0.3800   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361   -0.1090    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709   -0.3002    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376   -0.5661    1.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647   -0.7243    1.0238 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751   -0.5620   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850   -0.3000   -0.6475 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8822    1.8110   -0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290    2.1772   -1.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975    2.8206   -0.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0694    1.2126   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3969    0.6952    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7700    1.4179    0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2263   -1.2244    1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6514   -0.9022   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2040   -2.1395   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979   -2.2258   -1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772   -0.2010   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550   -1.0925    0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640    0.5435    1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101   -0.6448    2.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -0.6292   -0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0870   -0.1537   -1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949    3.6443   -0.0668 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
  4  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  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  0
  3 21  1  0
  3 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
 16 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₉H₁₄N₄O₃

Average Molecular Weight

226.2325

Monoisotopic Molecular Weight

226.106590334

IUPAC Name

2-[(2-amino-1-hydroxypropylidene)amino]-3-(1H-imidazol-5-yl)propanoic acid

Traditional Name

2-[(2-amino-1-hydroxypropylidene)amino]-3-(3H-imidazol-4-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Key

XZWXFWBHYRFLEF-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
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
Imidazole
Heteroaromatic compound
Secondary carboxylic acid amide
Amino acid or derivatives
Amino acid
Carboxamide group
Organoheterocyclic compound
Carboxylic acid
Azacycle
Monocarboxylic acid or derivatives
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

Not Available

Exogenous (HMDB: HMDB0304775)

Food

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

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	-2.9	ALOGPS
logP	-4.9	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.15	ChemAxon
pKa (Strongest Basic)	9.57	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.59 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	55.88 m³·mol⁻¹	ChemAxon
Polarizability	21.77 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
AllCCS	[M+H]+	151.345	32859911
AllCCS	[M+H-H2O]+	147.697	32859911
AllCCS	[M+Na]+	155.707	32859911
AllCCS	[M+NH4]+	154.732	32859911
AllCCS	[M-H]-	149.352	32859911
AllCCS	[M+Na-2H]-	149.794	32859911
AllCCS	[M+HCOO]-	150.37	32859911
DeepCCS	[M+H]+	143.398	30932474
DeepCCS	[M-H]-	141.04	30932474
DeepCCS	[M-2H]-	176.033	30932474
DeepCCS	[M+Na]+	151.356	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.6013 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.27 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	382.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	266.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	37.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	160.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	66.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	309.8 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	230.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	896.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	568.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	43.9 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	644.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	184.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	303.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	621.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	689.5 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	402.1 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alanyl-Histidine,3TMS,isomer #1	CC(N[Si](C)(C)C)C(=NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2306.6	Semi standard non polar	33892256
Alanyl-Histidine,3TMS,isomer #1	CC(N[Si](C)(C)C)C(=NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2150.1	Standard non polar	33892256
Alanyl-Histidine,3TMS,isomer #1	CC(N[Si](C)(C)C)C(=NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2885.6	Standard polar	33892256
Alanyl-Histidine,3TMS,isomer #2	CC(N)C(=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2332.9	Semi standard non polar	33892256
Alanyl-Histidine,3TMS,isomer #2	CC(N)C(=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2222.0	Standard non polar	33892256
Alanyl-Histidine,3TMS,isomer #2	CC(N)C(=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3498.7	Standard polar	33892256
Alanyl-Histidine,3TMS,isomer #3	CC(C(=NC(CC1=CN=C[NH]1)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2454.1	Semi standard non polar	33892256
Alanyl-Histidine,3TMS,isomer #3	CC(C(=NC(CC1=CN=C[NH]1)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2302.9	Standard non polar	33892256
Alanyl-Histidine,3TMS,isomer #3	CC(C(=NC(CC1=CN=C[NH]1)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3098.6	Standard polar	33892256
Alanyl-Histidine,3TMS,isomer #4	CC(N[Si](C)(C)C)C(=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2380.3	Semi standard non polar	33892256
Alanyl-Histidine,3TMS,isomer #4	CC(N[Si](C)(C)C)C(=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2256.9	Standard non polar	33892256
Alanyl-Histidine,3TMS,isomer #4	CC(N[Si](C)(C)C)C(=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	3092.1	Standard polar	33892256
Alanyl-Histidine,3TMS,isomer #5	CC(C(O)=NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2493.7	Semi standard non polar	33892256
Alanyl-Histidine,3TMS,isomer #5	CC(C(O)=NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2291.7	Standard non polar	33892256
Alanyl-Histidine,3TMS,isomer #5	CC(C(O)=NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3086.0	Standard polar	33892256
Alanyl-Histidine,3TMS,isomer #6	CC(N[Si](C)(C)C)C(O)=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2413.6	Semi standard non polar	33892256
Alanyl-Histidine,3TMS,isomer #6	CC(N[Si](C)(C)C)C(O)=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2213.1	Standard non polar	33892256
Alanyl-Histidine,3TMS,isomer #6	CC(N[Si](C)(C)C)C(O)=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	3118.8	Standard polar	33892256
Alanyl-Histidine,3TMS,isomer #7	CC(C(O)=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2582.6	Semi standard non polar	33892256
Alanyl-Histidine,3TMS,isomer #7	CC(C(O)=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2423.2	Standard non polar	33892256
Alanyl-Histidine,3TMS,isomer #7	CC(C(O)=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3232.7	Standard polar	33892256
Alanyl-Histidine,4TMS,isomer #1	CC(C(=NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2462.8	Semi standard non polar	33892256
Alanyl-Histidine,4TMS,isomer #1	CC(C(=NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2296.9	Standard non polar	33892256
Alanyl-Histidine,4TMS,isomer #1	CC(C(=NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2676.3	Standard polar	33892256
Alanyl-Histidine,4TMS,isomer #2	CC(N[Si](C)(C)C)C(=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2364.0	Semi standard non polar	33892256
Alanyl-Histidine,4TMS,isomer #2	CC(N[Si](C)(C)C)C(=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2257.3	Standard non polar	33892256
Alanyl-Histidine,4TMS,isomer #2	CC(N[Si](C)(C)C)C(=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2750.8	Standard polar	33892256
Alanyl-Histidine,4TMS,isomer #3	CC(C(=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2566.9	Semi standard non polar	33892256
Alanyl-Histidine,4TMS,isomer #3	CC(C(=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2410.6	Standard non polar	33892256
Alanyl-Histidine,4TMS,isomer #3	CC(C(=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2953.6	Standard polar	33892256
Alanyl-Histidine,4TMS,isomer #4	CC(C(O)=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2556.1	Semi standard non polar	33892256
Alanyl-Histidine,4TMS,isomer #4	CC(C(O)=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2397.1	Standard non polar	33892256
Alanyl-Histidine,4TMS,isomer #4	CC(C(O)=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2971.5	Standard polar	33892256
Alanyl-Histidine,5TMS,isomer #1	CC(C(=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2560.9	Semi standard non polar	33892256
Alanyl-Histidine,5TMS,isomer #1	CC(C(=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2412.2	Standard non polar	33892256
Alanyl-Histidine,5TMS,isomer #1	CC(C(=NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2637.6	Standard polar	33892256
Alanyl-Histidine,3TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C(=NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2940.0	Semi standard non polar	33892256
Alanyl-Histidine,3TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C(=NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2697.6	Standard non polar	33892256
Alanyl-Histidine,3TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C(=NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3057.5	Standard polar	33892256
Alanyl-Histidine,3TBDMS,isomer #2	CC(N)C(=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2992.5	Semi standard non polar	33892256
Alanyl-Histidine,3TBDMS,isomer #2	CC(N)C(=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2778.8	Standard non polar	33892256
Alanyl-Histidine,3TBDMS,isomer #2	CC(N)C(=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3556.5	Standard polar	33892256
Alanyl-Histidine,3TBDMS,isomer #3	CC(C(=NC(CC1=CN=C[NH]1)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3084.4	Semi standard non polar	33892256
Alanyl-Histidine,3TBDMS,isomer #3	CC(C(=NC(CC1=CN=C[NH]1)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2837.4	Standard non polar	33892256
Alanyl-Histidine,3TBDMS,isomer #3	CC(C(=NC(CC1=CN=C[NH]1)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3208.4	Standard polar	33892256
Alanyl-Histidine,3TBDMS,isomer #4	CC(N[Si](C)(C)C(C)(C)C)C(=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	3042.7	Semi standard non polar	33892256
Alanyl-Histidine,3TBDMS,isomer #4	CC(N[Si](C)(C)C(C)(C)C)C(=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	2786.6	Standard non polar	33892256
Alanyl-Histidine,3TBDMS,isomer #4	CC(N[Si](C)(C)C(C)(C)C)C(=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	3217.4	Standard polar	33892256
Alanyl-Histidine,3TBDMS,isomer #5	CC(C(O)=NC(CC1=CN=C[NH]1)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	3065.7	Semi standard non polar	33892256
Alanyl-Histidine,3TBDMS,isomer #5	CC(C(O)=NC(CC1=CN=C[NH]1)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	2877.8	Standard non polar	33892256
Alanyl-Histidine,3TBDMS,isomer #5	CC(C(O)=NC(CC1=CN=C[NH]1)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	3238.4	Standard polar	33892256
Alanyl-Histidine,3TBDMS,isomer #6	CC(N[Si](C)(C)C(C)(C)C)C(O)=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3042.2	Semi standard non polar	33892256
Alanyl-Histidine,3TBDMS,isomer #6	CC(N[Si](C)(C)C(C)(C)C)C(O)=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2823.7	Standard non polar	33892256
Alanyl-Histidine,3TBDMS,isomer #6	CC(N[Si](C)(C)C(C)(C)C)C(O)=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3272.0	Standard polar	33892256
Alanyl-Histidine,3TBDMS,isomer #7	CC(C(O)=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3180.7	Semi standard non polar	33892256
Alanyl-Histidine,3TBDMS,isomer #7	CC(C(O)=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2968.8	Standard non polar	33892256
Alanyl-Histidine,3TBDMS,isomer #7	CC(C(O)=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3355.4	Standard polar	33892256
Alanyl-Histidine,4TBDMS,isomer #1	CC(C(=NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3295.7	Semi standard non polar	33892256
Alanyl-Histidine,4TBDMS,isomer #1	CC(C(=NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2971.7	Standard non polar	33892256
Alanyl-Histidine,4TBDMS,isomer #1	CC(C(=NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2956.5	Standard polar	33892256
Alanyl-Histidine,4TBDMS,isomer #2	CC(N[Si](C)(C)C(C)(C)C)C(=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3193.0	Semi standard non polar	33892256
Alanyl-Histidine,4TBDMS,isomer #2	CC(N[Si](C)(C)C(C)(C)C)C(=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2953.0	Standard non polar	33892256
Alanyl-Histidine,4TBDMS,isomer #2	CC(N[Si](C)(C)C(C)(C)C)C(=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3041.2	Standard polar	33892256
Alanyl-Histidine,4TBDMS,isomer #3	CC(C(=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3404.4	Semi standard non polar	33892256
Alanyl-Histidine,4TBDMS,isomer #3	CC(C(=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3083.8	Standard non polar	33892256
Alanyl-Histidine,4TBDMS,isomer #3	CC(C(=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3160.8	Standard polar	33892256
Alanyl-Histidine,4TBDMS,isomer #4	CC(C(O)=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)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	3368.3	Semi standard non polar	33892256
Alanyl-Histidine,4TBDMS,isomer #4	CC(C(O)=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)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	3150.0	Standard non polar	33892256
Alanyl-Histidine,4TBDMS,isomer #4	CC(C(O)=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)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	3220.9	Standard polar	33892256
Alanyl-Histidine,5TBDMS,isomer #1	CC(C(=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3585.3	Semi standard non polar	33892256
Alanyl-Histidine,5TBDMS,isomer #1	CC(C(=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3247.0	Standard non polar	33892256
Alanyl-Histidine,5TBDMS,isomer #1	CC(C(=NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2992.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alanyl-Histidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-0b1cb6ffb7675023dc52	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alanyl-Histidine GC-MS (1 TMS) - 70eV, Positive	splash10-00dl-9110000000-c299a7701b0c2bdd7997	2017-10-06	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 - Alanyl-Histidine 10V, Positive-QTOF	splash10-056r-4390000000-8ea690fcb1f3c0406ae7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyl-Histidine 20V, Positive-QTOF	splash10-0006-9300000000-3f4f2d596b26c7da2b74	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyl-Histidine 40V, Positive-QTOF	splash10-06r6-9400000000-d5da47b2da1fc2fb9499	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyl-Histidine 10V, Negative-QTOF	splash10-004i-0390000000-6c4a74535fd60f51ba5b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyl-Histidine 20V, Negative-QTOF	splash10-0fa9-5930000000-ca9852bae3e747dad6e1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyl-Histidine 40V, Negative-QTOF	splash10-00du-9400000000-8e119e964686b0eccced	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyl-Histidine 10V, Positive-QTOF	splash10-056r-0390000000-cb930ad59a57bfd298cb	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyl-Histidine 20V, Positive-QTOF	splash10-0a4u-2900000000-f58fb65215ea87abeb6c	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyl-Histidine 40V, Positive-QTOF	splash10-01po-9400000000-dfa6cfe4965a31dee439	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyl-Histidine 10V, Negative-QTOF	splash10-0ufr-0940000000-91bf693632a2d0e57bed	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyl-Histidine 20V, Negative-QTOF	splash10-0zgu-9510000000-cea5923c2a271c64324b	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanyl-Histidine 40V, Negative-QTOF	splash10-0aou-9400000000-339ff03e5f34072ca501	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB098188

KNApSAcK ID

Not Available

Chemspider ID

93014

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102960

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

Not Available

Showing metabocard for Alanyl-Histidine (HMDB0304775)

MOL for HMDB0304775 (Alanyl-Histidine)

3D MOL for HMDB0304775 (Alanyl-Histidine)

3D SDF for HMDB0304775 (Alanyl-Histidine)

3D-SDF for HMDB0304775 (Alanyl-Histidine)

PDB for HMDB0304775 (Alanyl-Histidine)

3D PDB for HMDB0304775 (Alanyl-Histidine)

SMILES for HMDB0304775 (Alanyl-Histidine)

INCHI for HMDB0304775 (Alanyl-Histidine)

Structure for HMDB0304775 (Alanyl-Histidine)

3D Structure for HMDB0304775 (Alanyl-Histidine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra