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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:47:06 UTC

Update Date

2022-03-07 02:56:31 UTC

HMDB ID

HMDB0040249

Secondary Accession Numbers

HMDB40249

Metabolite Identification

Common Name

(S,S)-Np-Histidinylalanine

Description

(S,S)-Np-Histidinylalanine belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom (S,S)-Np-Histidinylalanine has been detected, but not quantified in, milk and milk products and mollusks. This could make (S,S)-NP-histidinylalanine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S,S)-Np-Histidinylalanine.

Structure

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

HMDB0040249
     RDKit          3D
(S,S)-Np-Histidinylalanine
 31 31  0  0  0  0  0  0  0  0999 V2000
   -2.3949    1.6567   -1.8196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923    0.7988   -0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380   -0.0800   -1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158   -1.0248   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -2.2985    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4792   -2.8260    1.1757 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032   -1.9704    1.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3725   -0.8525    0.9428 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899    0.3315    1.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302    0.2474    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655    1.4861    0.7504 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -0.0638   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1036   -1.0976   -1.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380    0.8187   -1.7764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101    0.0532   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3681    0.1876   -0.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3192   -0.8293    0.7279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925    1.9866   -1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434    2.4577   -1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778    1.4840    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255    0.6158   -1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2523   -0.6177   -2.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -2.7822   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494   -2.0855    2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    0.4715    2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526    1.2549    0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175   -0.5478    1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759    2.2231    0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9103    1.7077   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2521    0.8712   -1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9746   -1.5763    0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  2 15  1  0
 15 16  2  0
 15 17  1  0
  8  4  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
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 14 30  1  0
 17 31  1  0
M  END


  Mrv0541 05061311432D          

 17 17  0  0  0  0            999 V2000
    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
   -0.8843    0.8843    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
    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
   -1.4974    0.3323    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
   -2.2820    0.5872    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
   -1.3259   -0.4747    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 O   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
   -2.8951    0.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535    1.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 12  4  2  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  8  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 17  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040249

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CN1C=NC=C1CC(N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N4O4/c10-6(8(14)15)1-5-2-12-4-13(5)3-7(11)9(16)17/h2,4,6-7H,1,3,10-11H2,(H,14,15)(H,16,17)

> <INCHI_KEY>
MYLPOAPVPIJSGR-UHFFFAOYSA-N

> <FORMULA>
C9H14N4O4

> <MOLECULAR_WEIGHT>
242.2319

> <EXACT_MASS>
242.101504956

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
22.529897723716346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-4.26

> <JCHEM_LOGP>
-6.830366437057917

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.1662889606926172

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4647390903191284

> <JCHEM_PKA_STRONGEST_BASIC>
9.537907836869751

> <JCHEM_POLAR_SURFACE_AREA>
144.46

> <JCHEM_REFRACTIVITY>
56.7354

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.05e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040249
     RDKit          3D
(S,S)-Np-Histidinylalanine
 31 31  0  0  0  0  0  0  0  0999 V2000
   -2.3949    1.6567   -1.8196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923    0.7988   -0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380   -0.0800   -1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158   -1.0248   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -2.2985    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4792   -2.8260    1.1757 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032   -1.9704    1.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3725   -0.8525    0.9428 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899    0.3315    1.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302    0.2474    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655    1.4861    0.7504 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -0.0638   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1036   -1.0976   -1.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380    0.8187   -1.7764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101    0.0532   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3681    0.1876   -0.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3192   -0.8293    0.7279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925    1.9866   -1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434    2.4577   -1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778    1.4840    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255    0.6158   -1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2523   -0.6177   -2.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -2.7822   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494   -2.0855    2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    0.4715    2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526    1.2549    0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175   -0.5478    1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759    2.2231    0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9103    1.7077   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2521    0.8712   -1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9746   -1.5763    0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  2 15  1  0
 15 16  2  0
 15 17  1  0
  8  4  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
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 14 30  1  0
 17 31  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.651   1.651   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       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.795   0.620   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      -4.260   1.096   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      -2.475  -0.886   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       3.727   6.700   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.060   6.700   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -5.404   0.066   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.580   2.603   0.000  0.00  0.00           O+0
CONECT    1    5    6                                                       
CONECT    2    5   12                                                       
CONECT    3    7   13                                                       
CONECT    4   12   13                                                       
CONECT    5    1    2   13                                                  
CONECT    6    1    8   10                                                  
CONECT    7    3    9   11                                                  
CONECT    8    6   14   15                                                  
CONECT    9    7   16   17                                                  
CONECT   10    6                                                            
CONECT   11    7                                                            
CONECT   12    2    4                                                       
CONECT   13    3    4    5                                                  
CONECT   14    8                                                            
CONECT   15    8                                                            
CONECT   16    9                                                            
CONECT   17    9                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0040249
HETATM    1  N1  UNL     1      -2.395   1.657  -1.820  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.092   0.799  -0.680  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.938  -0.080  -1.117  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.516  -1.025  -0.030  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.073  -2.298   0.111  1.00  0.00           C  
HETATM    6  N2  UNL     1      -0.479  -2.826   1.176  1.00  0.00           N  
HETATM    7  C5  UNL     1       0.403  -1.970   1.702  1.00  0.00           C  
HETATM    8  N3  UNL     1       0.373  -0.852   0.943  1.00  0.00           N  
HETATM    9  C6  UNL     1       1.190   0.331   1.134  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.530   0.247   0.509  1.00  0.00           C  
HETATM   11  N4  UNL     1       3.265   1.486   0.750  1.00  0.00           N  
HETATM   12  C8  UNL     1       2.595  -0.064  -0.911  1.00  0.00           C  
HETATM   13  O1  UNL     1       2.104  -1.098  -1.444  1.00  0.00           O  
HETATM   14  O2  UNL     1       3.238   0.819  -1.776  1.00  0.00           O  
HETATM   15  C9  UNL     1      -3.310   0.053  -0.340  1.00  0.00           C  
HETATM   16  O3  UNL     1      -4.368   0.188  -0.995  1.00  0.00           O  
HETATM   17  O4  UNL     1      -3.319  -0.829   0.728  1.00  0.00           O  
HETATM   18  H1  UNL     1      -3.392   1.987  -1.799  1.00  0.00           H  
HETATM   19  H2  UNL     1      -1.743   2.458  -1.901  1.00  0.00           H  
HETATM   20  H3  UNL     1      -1.778   1.484   0.139  1.00  0.00           H  
HETATM   21  H4  UNL     1      -0.126   0.616  -1.394  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.252  -0.618  -2.023  1.00  0.00           H  
HETATM   23  H6  UNL     1      -1.821  -2.782  -0.493  1.00  0.00           H  
HETATM   24  H7  UNL     1       1.049  -2.085   2.566  1.00  0.00           H  
HETATM   25  H8  UNL     1       1.322   0.471   2.225  1.00  0.00           H  
HETATM   26  H9  UNL     1       0.653   1.255   0.775  1.00  0.00           H  
HETATM   27  H10 UNL     1       3.117  -0.548   1.051  1.00  0.00           H  
HETATM   28  H11 UNL     1       2.576   2.223   0.958  1.00  0.00           H  
HETATM   29  H12 UNL     1       3.910   1.708  -0.024  1.00  0.00           H  
HETATM   30  H13 UNL     1       4.252   0.871  -1.853  1.00  0.00           H  
HETATM   31  H14 UNL     1      -3.975  -1.576   0.778  1.00  0.00           H  
CONECT    1    2   18   19
CONECT    2    3   15   20
CONECT    3    4   21   22
CONECT    4    5    5    8
CONECT    5    6   23
CONECT    6    7    7
CONECT    7    8   24
CONECT    8    9
CONECT    9   10   25   26
CONECT   10   11   12   27
CONECT   11   28   29
CONECT   12   13   13   14
CONECT   14   30
CONECT   15   16   16   17
CONECT   17   31
END

HMDB0040249
     RDKit          3D
(S,S)-Np-Histidinylalanine
 31 31  0  0  0  0  0  0  0  0999 V2000
   -2.3949    1.6567   -1.8196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923    0.7988   -0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380   -0.0800   -1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158   -1.0248   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -2.2985    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4792   -2.8260    1.1757 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032   -1.9704    1.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3725   -0.8525    0.9428 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899    0.3315    1.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302    0.2474    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655    1.4861    0.7504 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -0.0638   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1036   -1.0976   -1.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380    0.8187   -1.7764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101    0.0532   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3681    0.1876   -0.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3192   -0.8293    0.7279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925    1.9866   -1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434    2.4577   -1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778    1.4840    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255    0.6158   -1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2523   -0.6177   -2.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -2.7822   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494   -2.0855    2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    0.4715    2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526    1.2549    0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175   -0.5478    1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759    2.2231    0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9103    1.7077   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2521    0.8712   -1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9746   -1.5763    0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  2 15  1  0
 15 16  2  0
 15 17  1  0
  8  4  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
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 14 30  1  0
 17 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Amino-3-[5-(2-amino-2-carboxyethyl)-1H-imidazol-1-yl]propanoate	HMDB

Chemical Formula

C₉H₁₄N₄O₄

Average Molecular Weight

242.2319

Monoisotopic Molecular Weight

242.101504956

IUPAC Name

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

Traditional Name

2-amino-3-[3-(2-amino-2-carboxyethyl)imidazol-4-yl]propanoic acid

CAS Registry Number

87047-17-4

SMILES

NC(CN1C=NC=C1CC(N)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C9H14N4O4/c10-6(8(14)15)1-5-2-12-4-13(5)3-7(11)9(16)17/h2,4,6-7H,1,3,10-11H2,(H,14,15)(H,16,17)

InChI Key

MYLPOAPVPIJSGR-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Histidine and derivatives

Alternative Parents

Substituents

Histidine or derivatives
Alpha-amino acid
Imidazolyl carboxylic acid derivative
Aralkylamine
Dicarboxylic acid or derivatives
N-substituted imidazole
Azole
Imidazole
Heteroaromatic compound
Amino acid
Carboxylic acid
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary aliphatic amine
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040249)
Cytoplasm (HMDB: HMDB0040249)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040249)

Source

Exogenous

Food

Food (HMDB: HMDB0040249)

Milk and milk product

Milk and milk products (FooDB: FOOD00863)

Aquatic origin

Mollusk

Mollusks (FooDB: FOOD00868)

Endogenous

Animal

Animal (HMDB: HMDB0040249)

Not Available

Nutrient (HMDB: HMDB0040249)

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
Water Solubility	8.05 g/L	ALOGPS
logP	-4.3	ALOGPS
logP	-6.8	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	1.46	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	144.46 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	56.74 m³·mol⁻¹	ChemAxon
Polarizability	22.53 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
DarkChem	[M+H]+	154.395	31661259
DarkChem	[M-H]-	150.231	31661259
DeepCCS	[M+H]+	148.889	30932474
DeepCCS	[M-H]-	146.531	30932474
DeepCCS	[M-2H]-	181.47	30932474
DeepCCS	[M+Na]+	157.053	30932474
AllCCS	[M+H]+	153.2	32859911
AllCCS	[M+H-H2O]+	149.7	32859911
AllCCS	[M+NH4]+	156.4	32859911
AllCCS	[M+Na]+	157.3	32859911
AllCCS	[M-H]-	152.2	32859911
AllCCS	[M+Na-2H]-	152.4	32859911
AllCCS	[M+HCOO]-	152.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S,S)-Np-Histidinylalanine	NC(CN1C=NC=C1CC(N)C(O)=O)C(O)=O	3307.2	Standard polar	33892256
(S,S)-Np-Histidinylalanine	NC(CN1C=NC=C1CC(N)C(O)=O)C(O)=O	2080.1	Standard non polar	33892256
(S,S)-Np-Histidinylalanine	NC(CN1C=NC=C1CC(N)C(O)=O)C(O)=O	2781.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S,S)-Np-Histidinylalanine,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CC1=CN=CN1CC(N)C(=O)O	2450.0	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CN1C=NC=C1CC(N)C(=O)O	2452.6	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,1TMS,isomer #3	C[Si](C)(C)NC(CN1C=NC=C1CC(N)C(=O)O)C(=O)O	2536.3	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,1TMS,isomer #4	C[Si](C)(C)NC(CC1=CN=CN1CC(N)C(=O)O)C(=O)O	2520.2	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CC1=CN=CN1CC(N)C(=O)O[Si](C)(C)C	2405.9	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,2TMS,isomer #2	C[Si](C)(C)NC(CC1=CN=CN1CC(N)C(=O)O)C(=O)O[Si](C)(C)C	2462.0	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,2TMS,isomer #3	C[Si](C)(C)NC(CN1C=NC=C1CC(N)C(=O)O[Si](C)(C)C)C(=O)O	2503.1	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,2TMS,isomer #4	C[Si](C)(C)NC(CN1C=NC=C1CC(N)C(=O)O)C(=O)O[Si](C)(C)C	2493.0	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,2TMS,isomer #5	C[Si](C)(C)NC(CC1=CN=CN1CC(N)C(=O)O[Si](C)(C)C)C(=O)O	2485.9	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,2TMS,isomer #6	C[Si](C)(C)NC(CC1=CN=CN1CC(N[Si](C)(C)C)C(=O)O)C(=O)O	2547.1	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,2TMS,isomer #7	C[Si](C)(C)N(C(CN1C=NC=C1CC(N)C(=O)O)C(=O)O)[Si](C)(C)C	2627.1	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,2TMS,isomer #8	C[Si](C)(C)N(C(CC1=CN=CN1CC(N)C(=O)O)C(=O)O)[Si](C)(C)C	2624.9	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,3TMS,isomer #1	C[Si](C)(C)NC(CC1=CN=CN1CC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2445.4	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,3TMS,isomer #1	C[Si](C)(C)NC(CC1=CN=CN1CC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2390.1	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,3TMS,isomer #10	C[Si](C)(C)NC(CC1=CN=CN1CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2670.8	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,3TMS,isomer #10	C[Si](C)(C)NC(CC1=CN=CN1CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2575.5	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,3TMS,isomer #2	C[Si](C)(C)NC(CN1C=NC=C1CC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2455.0	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,3TMS,isomer #2	C[Si](C)(C)NC(CN1C=NC=C1CC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2389.8	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,3TMS,isomer #3	C[Si](C)(C)NC(CN1C=NC=C1CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2521.6	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,3TMS,isomer #3	C[Si](C)(C)NC(CN1C=NC=C1CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2435.9	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CN=CN1CC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2588.3	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CN=CN1CC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2487.0	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(N)CC1=CN=CN1CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2611.4	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(N)CC1=CN=CN1CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2523.8	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,3TMS,isomer #6	C[Si](C)(C)NC(CC1=CN=CN1CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2528.5	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,3TMS,isomer #6	C[Si](C)(C)NC(CC1=CN=CN1CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2434.4	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CN1C=NC=C1CC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2605.9	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CN1C=NC=C1CC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2499.9	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(N)CN1C=NC=C1CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2597.3	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(N)CN1C=NC=C1CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2521.5	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,3TMS,isomer #9	C[Si](C)(C)NC(CN1C=NC=C1CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2668.9	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,3TMS,isomer #9	C[Si](C)(C)NC(CN1C=NC=C1CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2569.6	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,4TMS,isomer #1	C[Si](C)(C)NC(CC1=CN=CN1CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2495.0	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,4TMS,isomer #1	C[Si](C)(C)NC(CC1=CN=CN1CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2474.5	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CN1C=NC=C1CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2571.0	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CN1C=NC=C1CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2534.6	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CC1=CN=CN1CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2585.1	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CC1=CN=CN1CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2539.2	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,4TMS,isomer #4	C[Si](C)(C)NC(CC1=CN=CN1CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2623.8	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,4TMS,isomer #4	C[Si](C)(C)NC(CC1=CN=CN1CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2594.8	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,4TMS,isomer #5	C[Si](C)(C)NC(CN1C=NC=C1CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2641.0	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,4TMS,isomer #5	C[Si](C)(C)NC(CN1C=NC=C1CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2575.3	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,4TMS,isomer #6	C[Si](C)(C)NC(CN1C=NC=C1CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2631.5	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,4TMS,isomer #6	C[Si](C)(C)NC(CN1C=NC=C1CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2588.5	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,4TMS,isomer #7	C[Si](C)(C)NC(CC1=CN=CN1CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2638.5	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,4TMS,isomer #7	C[Si](C)(C)NC(CC1=CN=CN1CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2582.4	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,4TMS,isomer #8	C[Si](C)(C)N(C(CC1=CN=CN1CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2780.9	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,4TMS,isomer #8	C[Si](C)(C)N(C(CC1=CN=CN1CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2719.1	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,5TMS,isomer #1	C[Si](C)(C)NC(CN1C=NC=C1CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2624.3	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,5TMS,isomer #1	C[Si](C)(C)NC(CN1C=NC=C1CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2607.6	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,5TMS,isomer #2	C[Si](C)(C)NC(CC1=CN=CN1CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2623.3	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,5TMS,isomer #2	C[Si](C)(C)NC(CC1=CN=CN1CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2616.6	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CN=CN1CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2793.1	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CN=CN1CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2734.6	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CN1C=NC=C1CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2793.5	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CN1C=NC=C1CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2735.2	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=CN1CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2853.9	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=CN1CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2739.6	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CN=CN1CC(N)C(=O)O	2717.5	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CN1C=NC=C1CC(N)C(=O)O	2722.8	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CN1C=NC=C1CC(N)C(=O)O)C(=O)O	2779.2	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1CC(N)C(=O)O)C(=O)O	2753.2	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CN=CN1CC(N)C(=O)O[Si](C)(C)C(C)(C)C	2880.0	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1CC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2920.2	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CN1C=NC=C1CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2969.2	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CN1C=NC=C1CC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2949.0	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2948.6	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1CC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	3010.4	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(CN1C=NC=C1CC(N)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3050.3	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(CC1=CN=CN1CC(N)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3036.7	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3108.1	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3027.9	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3324.6	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3156.0	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CN1C=NC=C1CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3117.8	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CN1C=NC=C1CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3027.7	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CN1C=NC=C1CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3189.4	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CN1C=NC=C1CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3070.0	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1CC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3232.5	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1CC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3094.1	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CN=CN1CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3261.7	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CN=CN1CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3094.3	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3187.8	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3069.6	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CN1C=NC=C1CC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3251.0	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CN1C=NC=C1CC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3100.1	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(N)CN1C=NC=C1CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3240.7	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(N)CN1C=NC=C1CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3090.5	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CN1C=NC=C1CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3315.6	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CN1C=NC=C1CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3148.3	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3335.4	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3236.0	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CN1C=NC=C1CC(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	3414.4	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CN1C=NC=C1CC(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	3274.9	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CN=CN1CC(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	3437.3	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CN=CN1CC(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	3279.7	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1CC(C(=O)O)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	3485.6	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1CC(C(=O)O)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	3322.2	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CN1C=NC=C1CC(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)C(=O)O	3494.7	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CN1C=NC=C1CC(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)C(=O)O	3324.2	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CN1C=NC=C1CC(C(=O)O)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	3478.3	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CN1C=NC=C1CC(C(=O)O)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	3312.6	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1CC(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)C(=O)O	3502.9	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1CC(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)C(=O)O	3335.8	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(CC1=CN=CN1CC(C(=O)O)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	3639.4	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(CC1=CN=CN1CC(C(=O)O)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	3386.1	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CN1C=NC=C1CC(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)C(=O)O[Si](C)(C)C(C)(C)C	3644.7	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CN1C=NC=C1CC(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)C(=O)O[Si](C)(C)C(C)(C)C	3470.0	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1CC(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)C(=O)O[Si](C)(C)C(C)(C)C	3654.9	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1CC(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)C(=O)O[Si](C)(C)C(C)(C)C	3481.6	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1CC(C(=O)O)N([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	3835.7	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1CC(C(=O)O)N([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	3555.3	Standard non polar	33892256
(S,S)-Np-Histidinylalanine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CN1C=NC=C1CC(C(=O)O)N([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	3839.7	Semi standard non polar	33892256
(S,S)-Np-Histidinylalanine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CN1C=NC=C1CC(C(=O)O)N([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	3555.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (S,S)-Np-Histidinylalanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fkd-3900000000-6c05f2442b48ab7610e2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S,S)-Np-Histidinylalanine GC-MS (2 TMS) - 70eV, Positive	splash10-01b9-3591000000-6c7ec5ae2658543257d6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S,S)-Np-Histidinylalanine 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 - (S,S)-Np-Histidinylalanine 10V, Positive-QTOF	splash10-004j-2960000000-eeb85fc2d900d1afc2f5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,S)-Np-Histidinylalanine 20V, Positive-QTOF	splash10-00xs-1900000000-7b6258143633bd882fbf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,S)-Np-Histidinylalanine 40V, Positive-QTOF	splash10-00dl-6900000000-2e0850a8cd7493fe39ec	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,S)-Np-Histidinylalanine 10V, Negative-QTOF	splash10-0006-0190000000-afb24f36c4d5842e8749	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,S)-Np-Histidinylalanine 20V, Negative-QTOF	splash10-0uki-1930000000-b97e1089313013096ed9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,S)-Np-Histidinylalanine 40V, Negative-QTOF	splash10-0kg9-6900000000-c9895178bf18589c665a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,S)-Np-Histidinylalanine 10V, Positive-QTOF	splash10-002f-0290000000-b229e00fad9e1c6c7521	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,S)-Np-Histidinylalanine 20V, Positive-QTOF	splash10-055r-0950000000-885307fd85377f5c63f7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,S)-Np-Histidinylalanine 40V, Positive-QTOF	splash10-03di-3900000000-a989367ae46ae7311fed	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,S)-Np-Histidinylalanine 10V, Negative-QTOF	splash10-00du-3690000000-5f2145b1be391c8e1639	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,S)-Np-Histidinylalanine 20V, Negative-QTOF	splash10-000i-3900000000-499f120eb63629ace4f8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,S)-Np-Histidinylalanine 40V, Negative-QTOF	splash10-0aor-5900000000-53e19128d75a85ccea3d	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB019966

KNApSAcK ID

Not Available

Chemspider ID

35014921

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15413141

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (S,S)-Np-Histidinylalanine (HMDB0040249)

MOL for HMDB0040249 ((S,S)-Np-Histidinylalanine)

3D MOL for HMDB0040249 ((S,S)-Np-Histidinylalanine)

3D SDF for HMDB0040249 ((S,S)-Np-Histidinylalanine)

3D-SDF for HMDB0040249 ((S,S)-Np-Histidinylalanine)

PDB for HMDB0040249 ((S,S)-Np-Histidinylalanine)

3D PDB for HMDB0040249 ((S,S)-Np-Histidinylalanine)

SMILES for HMDB0040249 ((S,S)-Np-Histidinylalanine)

INCHI for HMDB0040249 ((S,S)-Np-Histidinylalanine)

Structure for HMDB0040249 ((S,S)-Np-Histidinylalanine)

3D Structure for HMDB0040249 ((S,S)-Np-Histidinylalanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra