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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 12:39:19 UTC

Update Date

2021-09-24 12:39:19 UTC

HMDB ID

HMDB0304819

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Histidinyl-Alanine

Description

2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}propanoic acid 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 2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}propanoic acid.

Structure

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

HMDB0304819
     RDKit          3D
Histidinyl-Alanine
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.6268   -1.9157   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9003   -0.5978   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711   -0.7503   -0.2848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096    0.1983   -0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926    1.4109   -1.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528    0.0271   -0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101   -1.3217   -0.4516 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    0.9930    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006    0.7929   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713   -0.0919    0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9323    0.0518    0.1576 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9126    0.9943   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509    1.4618   -0.9488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2494    0.1622    1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    0.5882    1.8585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5606    0.4367    1.4463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5605   -1.9278    0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -2.7058    0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397   -2.1845   -1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2620    0.0284   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623    2.2682   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124    0.1701   -1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738   -1.6705    0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -1.9597   -1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501    0.8362    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776    2.0485   -0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3667   -0.7916    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7343    1.3612   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427    2.2133   -1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3440   -0.1255    1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  2 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
  5 21  1  0
  6 22  1  0
  7 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


  Mrv1652304032019092D          

 16 16  0  0  0  0            999 V2000
    1.2822    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
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    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
    1.9967    3.5893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    5.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    4.4143    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  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  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  5  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>
HMDB0304819

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
FRJIAZKQGSCKPQ-UHFFFAOYSA-N

> <FORMULA>
C9H14N4O3

> <MOLECULAR_WEIGHT>
226.2325

> <EXACT_MASS>
226.106590334

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.369360491143865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}propanoic acid

> <ALOGPS_LOGP>
-2.83

> <JCHEM_LOGP>
-4.936151119445505

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.9846989896096985

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0682676863467955

> <JCHEM_PKA_STRONGEST_BASIC>
9.525455508692104

> <JCHEM_POLAR_SURFACE_AREA>
124.59000000000002

> <JCHEM_REFRACTIVITY>
55.8781

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-amino-1-hydroxy-3-(3H-imidazol-4-yl)propylidene]amino}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304819
     RDKit          3D
Histidinyl-Alanine
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.6268   -1.9157   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9003   -0.5978   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711   -0.7503   -0.2848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096    0.1983   -0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926    1.4109   -1.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528    0.0271   -0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101   -1.3217   -0.4516 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    0.9930    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006    0.7929   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713   -0.0919    0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9323    0.0518    0.1576 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9126    0.9943   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509    1.4618   -0.9488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2494    0.1622    1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    0.5882    1.8585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5606    0.4367    1.4463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5605   -1.9278    0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -2.7058    0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397   -2.1845   -1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2620    0.0284   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623    2.2682   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124    0.1701   -1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738   -1.6705    0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -1.9597   -1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501    0.8362    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776    2.0485   -0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3667   -0.7916    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7343    1.3612   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427    2.2133   -1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3440   -0.1255    1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  2 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
  5 21  1  0
  6 22  1  0
  7 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       2.393   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       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.061   9.010   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.727   3.620   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       3.727   6.700   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       1.060   6.700   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       5.061  10.550   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.394   8.240   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    9   13                                                  
CONECT    6    2    3   12                                                  
CONECT    7    2    8   10                                                  
CONECT    8    7   13   14                                                  
CONECT    9    5   15   16                                                  
CONECT   10    7                                                            
CONECT   11    3    4                                                       
CONECT   12    4    6                                                       
CONECT   13    5    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    HMDB0304819
HETATM    1  C1  UNL     1      -3.627  -1.916  -0.194  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.900  -0.598  -0.138  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.471  -0.750  -0.285  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.710   0.198  -0.704  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.293   1.411  -1.025  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.753   0.027  -0.849  1.00  0.00           C  
HETATM    7  N2  UNL     1       1.110  -1.322  -0.452  1.00  0.00           N  
HETATM    8  C5  UNL     1       1.450   0.993   0.103  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.901   0.793  -0.070  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.671  -0.092   0.633  1.00  0.00           C  
HETATM   11  N3  UNL     1       4.932   0.052   0.158  1.00  0.00           N  
HETATM   12  C8  UNL     1       4.913   0.994  -0.800  1.00  0.00           C  
HETATM   13  N4  UNL     1       3.651   1.462  -0.949  1.00  0.00           N  
HETATM   14  C9  UNL     1      -3.249   0.162   1.090  1.00  0.00           C  
HETATM   15  O2  UNL     1      -2.342   0.588   1.859  1.00  0.00           O  
HETATM   16  O3  UNL     1      -4.561   0.437   1.446  1.00  0.00           O  
HETATM   17  H1  UNL     1      -4.560  -1.928   0.403  1.00  0.00           H  
HETATM   18  H2  UNL     1      -2.967  -2.706   0.236  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.940  -2.185  -1.243  1.00  0.00           H  
HETATM   20  H4  UNL     1      -3.262   0.028  -1.005  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.762   2.268  -1.185  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.112   0.170  -1.884  1.00  0.00           H  
HETATM   23  H7  UNL     1       0.574  -1.670   0.353  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.149  -1.960  -1.268  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.150   0.836   1.134  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.178   2.048  -0.157  1.00  0.00           H  
HETATM   27  H11 UNL     1       3.367  -0.792   1.427  1.00  0.00           H  
HETATM   28  H12 UNL     1       5.734   1.361  -1.389  1.00  0.00           H  
HETATM   29  H13 UNL     1       3.343   2.213  -1.636  1.00  0.00           H  
HETATM   30  H14 UNL     1      -5.344  -0.125   1.133  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   14   20
CONECT    3    4    4
CONECT    4    5    6
CONECT    5   21
CONECT    6    7    8   22
CONECT    7   23   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

HMDB0304819
     RDKit          3D
Histidinyl-Alanine
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.6268   -1.9157   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9003   -0.5978   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711   -0.7503   -0.2848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096    0.1983   -0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926    1.4109   -1.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528    0.0271   -0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101   -1.3217   -0.4516 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    0.9930    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006    0.7929   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713   -0.0919    0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9323    0.0518    0.1576 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9126    0.9943   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509    1.4618   -0.9488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2494    0.1622    1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    0.5882    1.8585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5606    0.4367    1.4463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5605   -1.9278    0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -2.7058    0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397   -2.1845   -1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2620    0.0284   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623    2.2682   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124    0.1701   -1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738   -1.6705    0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -1.9597   -1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501    0.8362    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776    2.0485   -0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3667   -0.7916    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7343    1.3612   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427    2.2133   -1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3440   -0.1255    1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  2 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
  5 21  1  0
  6 22  1  0
  7 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
2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}propanoate	Generator
H-a Dipeptide	HMDB
HA dipeptide	HMDB
His-ala	HMDB
Histidine alanine dipeptide	HMDB
Histidine-alanine dipeptide	HMDB
Histidinylalanine	HMDB
L-Histidinyl-L-alanine	HMDB
Histidinoalanine	MeSH, HMDB
Histidylalanine	MeSH, HMDB
Histidinoalanine, (beta)-isomer	MeSH, HMDB
N-(2-amino-2-Carboxyethyl)histidine	MeSH, HMDB

Chemical Formula

C₉H₁₄N₄O₃

Average Molecular Weight

226.2325

Monoisotopic Molecular Weight

226.106590334

IUPAC Name

2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}propanoic acid

Traditional Name

2-{[2-amino-1-hydroxy-3-(3H-imidazol-4-yl)propylidene]amino}propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

FRJIAZKQGSCKPQ-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
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

Not Available

Exogenous (HMDB: HMDB0304819)

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	-2.8	ALOGPS
logP	-4.9	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.07	ChemAxon
pKa (Strongest Basic)	9.53	ChemAxon
Physiological Charge	0	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	22.37 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]+	151.384	32859911
AllCCS	[M+H-H2O]+	147.753	32859911
AllCCS	[M+Na]+	155.725	32859911
AllCCS	[M+NH4]+	154.755	32859911
AllCCS	[M-H]-	150.23	32859911
AllCCS	[M+Na-2H]-	150.682	32859911
AllCCS	[M+HCOO]-	151.271	32859911
DeepCCS	[M+H]+	143.36	30932474
DeepCCS	[M-H]-	141.002	30932474
DeepCCS	[M-2H]-	176.115	30932474
DeepCCS	[M+Na]+	151.223	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.7497 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.25 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	379.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	270.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	36.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	161.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	66.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	315.0 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)	926.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	576.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	45.0 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	643.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	185.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	308.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	633.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	695.3 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	417.4 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Histidinyl-Alanine,3TMS,isomer #1	CC(N=C(O[Si](C)(C)C)C(CC1=CN=C[NH]1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2272.2	Semi standard non polar	33892256
Histidinyl-Alanine,3TMS,isomer #1	CC(N=C(O[Si](C)(C)C)C(CC1=CN=C[NH]1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2148.1	Standard non polar	33892256
Histidinyl-Alanine,3TMS,isomer #1	CC(N=C(O[Si](C)(C)C)C(CC1=CN=C[NH]1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2874.8	Standard polar	33892256
Histidinyl-Alanine,3TMS,isomer #2	CC(N=C(O[Si](C)(C)C)C(N)CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2318.7	Semi standard non polar	33892256
Histidinyl-Alanine,3TMS,isomer #2	CC(N=C(O[Si](C)(C)C)C(N)CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2202.3	Standard non polar	33892256
Histidinyl-Alanine,3TMS,isomer #2	CC(N=C(O[Si](C)(C)C)C(N)CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	3446.8	Standard polar	33892256
Histidinyl-Alanine,3TMS,isomer #3	CC(N=C(O[Si](C)(C)C)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2359.5	Semi standard non polar	33892256
Histidinyl-Alanine,3TMS,isomer #3	CC(N=C(O[Si](C)(C)C)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2229.9	Standard non polar	33892256
Histidinyl-Alanine,3TMS,isomer #3	CC(N=C(O[Si](C)(C)C)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	3147.6	Standard polar	33892256
Histidinyl-Alanine,3TMS,isomer #4	CC(N=C(O[Si](C)(C)C)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2443.1	Semi standard non polar	33892256
Histidinyl-Alanine,3TMS,isomer #4	CC(N=C(O[Si](C)(C)C)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2272.4	Standard non polar	33892256
Histidinyl-Alanine,3TMS,isomer #4	CC(N=C(O[Si](C)(C)C)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3144.7	Standard polar	33892256
Histidinyl-Alanine,3TMS,isomer #5	CC(N=C(O)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2407.0	Semi standard non polar	33892256
Histidinyl-Alanine,3TMS,isomer #5	CC(N=C(O)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2206.7	Standard non polar	33892256
Histidinyl-Alanine,3TMS,isomer #5	CC(N=C(O)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	3079.9	Standard polar	33892256
Histidinyl-Alanine,3TMS,isomer #6	CC(N=C(O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2463.6	Semi standard non polar	33892256
Histidinyl-Alanine,3TMS,isomer #6	CC(N=C(O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2286.8	Standard non polar	33892256
Histidinyl-Alanine,3TMS,isomer #6	CC(N=C(O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3044.8	Standard polar	33892256
Histidinyl-Alanine,3TMS,isomer #7	CC(N=C(O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2555.6	Semi standard non polar	33892256
Histidinyl-Alanine,3TMS,isomer #7	CC(N=C(O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2386.9	Standard non polar	33892256
Histidinyl-Alanine,3TMS,isomer #7	CC(N=C(O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3248.3	Standard polar	33892256
Histidinyl-Alanine,4TMS,isomer #1	CC(N=C(O[Si](C)(C)C)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2328.7	Semi standard non polar	33892256
Histidinyl-Alanine,4TMS,isomer #1	CC(N=C(O[Si](C)(C)C)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2240.3	Standard non polar	33892256
Histidinyl-Alanine,4TMS,isomer #1	CC(N=C(O[Si](C)(C)C)C(CC1=CN=CN1[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2737.6	Standard polar	33892256
Histidinyl-Alanine,4TMS,isomer #2	CC(N=C(O[Si](C)(C)C)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2410.8	Semi standard non polar	33892256
Histidinyl-Alanine,4TMS,isomer #2	CC(N=C(O[Si](C)(C)C)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2288.2	Standard non polar	33892256
Histidinyl-Alanine,4TMS,isomer #2	CC(N=C(O[Si](C)(C)C)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2652.5	Standard polar	33892256
Histidinyl-Alanine,4TMS,isomer #3	CC(N=C(O[Si](C)(C)C)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2535.3	Semi standard non polar	33892256
Histidinyl-Alanine,4TMS,isomer #3	CC(N=C(O[Si](C)(C)C)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2386.0	Standard non polar	33892256
Histidinyl-Alanine,4TMS,isomer #3	CC(N=C(O[Si](C)(C)C)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3000.4	Standard polar	33892256
Histidinyl-Alanine,4TMS,isomer #4	CC(N=C(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	2544.0	Semi standard non polar	33892256
Histidinyl-Alanine,4TMS,isomer #4	CC(N=C(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	2386.9	Standard non polar	33892256
Histidinyl-Alanine,4TMS,isomer #4	CC(N=C(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	2926.1	Standard polar	33892256
Histidinyl-Alanine,5TMS,isomer #1	CC(N=C(O[Si](C)(C)C)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2534.2	Semi standard non polar	33892256
Histidinyl-Alanine,5TMS,isomer #1	CC(N=C(O[Si](C)(C)C)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2396.6	Standard non polar	33892256
Histidinyl-Alanine,5TMS,isomer #1	CC(N=C(O[Si](C)(C)C)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2617.1	Standard polar	33892256
Histidinyl-Alanine,3TBDMS,isomer #1	CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CN=C[NH]1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2907.8	Semi standard non polar	33892256
Histidinyl-Alanine,3TBDMS,isomer #1	CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CN=C[NH]1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2685.5	Standard non polar	33892256
Histidinyl-Alanine,3TBDMS,isomer #1	CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CN=C[NH]1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3041.0	Standard polar	33892256
Histidinyl-Alanine,3TBDMS,isomer #2	CC(N=C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2982.2	Semi standard non polar	33892256
Histidinyl-Alanine,3TBDMS,isomer #2	CC(N=C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2751.9	Standard non polar	33892256
Histidinyl-Alanine,3TBDMS,isomer #2	CC(N=C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3512.2	Standard polar	33892256
Histidinyl-Alanine,3TBDMS,isomer #3	CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	3014.5	Semi standard non polar	33892256
Histidinyl-Alanine,3TBDMS,isomer #3	CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2750.6	Standard non polar	33892256
Histidinyl-Alanine,3TBDMS,isomer #3	CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	3253.8	Standard polar	33892256
Histidinyl-Alanine,3TBDMS,isomer #4	CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3065.4	Semi standard non polar	33892256
Histidinyl-Alanine,3TBDMS,isomer #4	CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2800.1	Standard non polar	33892256
Histidinyl-Alanine,3TBDMS,isomer #4	CC(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3239.8	Standard polar	33892256
Histidinyl-Alanine,3TBDMS,isomer #5	CC(N=C(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	3011.8	Semi standard non polar	33892256
Histidinyl-Alanine,3TBDMS,isomer #5	CC(N=C(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	2817.7	Standard non polar	33892256
Histidinyl-Alanine,3TBDMS,isomer #5	CC(N=C(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	3231.3	Standard polar	33892256
Histidinyl-Alanine,3TBDMS,isomer #6	CC(N=C(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	3043.4	Semi standard non polar	33892256
Histidinyl-Alanine,3TBDMS,isomer #6	CC(N=C(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	2869.5	Standard non polar	33892256
Histidinyl-Alanine,3TBDMS,isomer #6	CC(N=C(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	3193.6	Standard polar	33892256
Histidinyl-Alanine,3TBDMS,isomer #7	CC(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)C(=O)O	3165.4	Semi standard non polar	33892256
Histidinyl-Alanine,3TBDMS,isomer #7	CC(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)C(=O)O	2938.3	Standard non polar	33892256
Histidinyl-Alanine,3TBDMS,isomer #7	CC(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)C(=O)O	3360.4	Standard polar	33892256
Histidinyl-Alanine,4TBDMS,isomer #1	CC(N=C(O[Si](C)(C)C(C)(C)C)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	3160.7	Semi standard non polar	33892256
Histidinyl-Alanine,4TBDMS,isomer #1	CC(N=C(O[Si](C)(C)C(C)(C)C)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	2930.8	Standard non polar	33892256
Histidinyl-Alanine,4TBDMS,isomer #1	CC(N=C(O[Si](C)(C)C(C)(C)C)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	3023.1	Standard polar	33892256
Histidinyl-Alanine,4TBDMS,isomer #2	CC(N=C(O[Si](C)(C)C(C)(C)C)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	3265.9	Semi standard non polar	33892256
Histidinyl-Alanine,4TBDMS,isomer #2	CC(N=C(O[Si](C)(C)C(C)(C)C)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	2948.9	Standard non polar	33892256
Histidinyl-Alanine,4TBDMS,isomer #2	CC(N=C(O[Si](C)(C)C(C)(C)C)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	2938.9	Standard polar	33892256
Histidinyl-Alanine,4TBDMS,isomer #3	CC(N=C(O[Si](C)(C)C(C)(C)C)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	3372.9	Semi standard non polar	33892256
Histidinyl-Alanine,4TBDMS,isomer #3	CC(N=C(O[Si](C)(C)C(C)(C)C)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	3047.5	Standard non polar	33892256
Histidinyl-Alanine,4TBDMS,isomer #3	CC(N=C(O[Si](C)(C)C(C)(C)C)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	3200.6	Standard polar	33892256
Histidinyl-Alanine,4TBDMS,isomer #4	CC(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)C(=O)O[Si](C)(C)C(C)(C)C	3347.2	Semi standard non polar	33892256
Histidinyl-Alanine,4TBDMS,isomer #4	CC(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)C(=O)O[Si](C)(C)C(C)(C)C	3142.2	Standard non polar	33892256
Histidinyl-Alanine,4TBDMS,isomer #4	CC(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)C(=O)O[Si](C)(C)C(C)(C)C	3174.1	Standard polar	33892256
Histidinyl-Alanine,5TBDMS,isomer #1	CC(N=C(O[Si](C)(C)C(C)(C)C)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	3567.7	Semi standard non polar	33892256
Histidinyl-Alanine,5TBDMS,isomer #1	CC(N=C(O[Si](C)(C)C(C)(C)C)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	3221.6	Standard non polar	33892256
Histidinyl-Alanine,5TBDMS,isomer #1	CC(N=C(O[Si](C)(C)C(C)(C)C)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	2982.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Histidinyl-Alanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-5900000000-7677422f8bfb4f1e3839	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Histidinyl-Alanine GC-MS (1 TMS) - 70eV, Positive	splash10-001i-5920000000-787a2beffc27004e3a74	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 - Histidinyl-Alanine 10V, Positive-QTOF	splash10-03gi-2890000000-4ffd92b5faee5a76367b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Alanine 20V, Positive-QTOF	splash10-01ox-9600000000-15481a53213c108d9a13	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Alanine 40V, Positive-QTOF	splash10-01po-9100000000-376bafe81e268225fe5f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Alanine 10V, Negative-QTOF	splash10-004i-0190000000-f49caf60d8f1b813543a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Alanine 20V, Negative-QTOF	splash10-002r-8950000000-5b307bbff47673a8c8b7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Alanine 40V, Negative-QTOF	splash10-007c-9200000000-b4c9d807011f96b3a82c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Alanine 10V, Positive-QTOF	splash10-03di-0910000000-f8010969c016609f2cd7	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Alanine 20V, Positive-QTOF	splash10-03di-9800000000-2a09339e44b1cc5a8973	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Alanine 40V, Positive-QTOF	splash10-03ec-9400000000-536310c0a65d0631a7aa	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Alanine 10V, Negative-QTOF	splash10-056r-2290000000-0ac76adc696f642d318b	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Alanine 20V, Negative-QTOF	splash10-001c-9600000000-a0db1da7ca4cbf390d47	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Alanine 40V, Negative-QTOF	splash10-0006-9000000000-c1aece0c795ef7be90ac	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

FDB098411

KNApSAcK ID

Not Available

Chemspider ID

312232

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

351667

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 Histidinyl-Alanine (HMDB0304819)

MOL for HMDB0304819 (Histidinyl-Alanine)

3D MOL for HMDB0304819 (Histidinyl-Alanine)

3D SDF for HMDB0304819 (Histidinyl-Alanine)

3D-SDF for HMDB0304819 (Histidinyl-Alanine)

PDB for HMDB0304819 (Histidinyl-Alanine)

3D PDB for HMDB0304819 (Histidinyl-Alanine)

SMILES for HMDB0304819 (Histidinyl-Alanine)

INCHI for HMDB0304819 (Histidinyl-Alanine)

Structure for HMDB0304819 (Histidinyl-Alanine)

3D Structure for HMDB0304819 (Histidinyl-Alanine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra