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Showing metabocard for Phosphohistidine (HMDB0256480)

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enzymes (7) Show 7 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:58:05 UTC
Update Date2021-10-01 22:51:36 UTC
HMDB IDHMDB0256480
Secondary Accession NumbersNone
Metabolite Identification
Common NamePhosphohistidine
Description3-(1H-imidazol-5-yl)-2-(phosphonoamino)propanoic acid 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. Based on a literature review very few articles have been published on 3-(1H-imidazol-5-yl)-2-(phosphonoamino)propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phosphohistidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phosphohistidine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0256480 (Phosphohistidine)


  Mrv1652309112118582D          

 15 15  0  0  0  0            999 V2000
   -0.0997    0.6294    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
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   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
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    4.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487    4.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737    2.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0256480 (Phosphohistidine)

HMDB0256480
     RDKit          3D
Phosphohistidine
 25 25  0  0  0  0  0  0  0  0999 V2000
   -0.8994    1.2606   -2.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679    1.3481   -1.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    2.5942   -1.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845    0.1523   -1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546   -0.8480   -0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780   -0.4654   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161    0.7911    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103    0.6131    1.0546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865   -0.6461    1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586   -1.3447    0.6496 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969    0.4550    0.2809 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678   -0.5350    0.5157 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.8199   -1.3771   -0.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723   -1.5453    1.8231 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    0.4326    0.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105    3.1450   -0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520   -0.3228   -1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517   -0.9912   -1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759   -1.8437   -0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9107    1.7617   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1831   -1.0497    1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531   -2.3830    0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    1.4563    0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -1.7658    2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8520    1.1078    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 10  6  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  7 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 14 24  1  0
 15 25  1  0
M  END
Download

3D SDF for HMDB0256480 (Phosphohistidine)


  Mrv1652309112118582D          

 15 15  0  0  0  0            999 V2000
   -0.0997    0.6294    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
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   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
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    4.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487    4.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737    2.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256480

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C(CC1=CN=CN1)NP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N3O5P/c10-6(11)5(9-15(12,13)14)1-4-2-7-3-8-4/h2-3,5H,1H2,(H,7,8)(H,10,11)(H3,9,12,13,14)

> <INCHI_KEY>
FDIKHVQUPVCJFA-UHFFFAOYSA-N

> <FORMULA>
C6H10N3O5P

> <MOLECULAR_WEIGHT>
235.136

> <EXACT_MASS>
235.035807432

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.20084637387532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(1H-imidazol-5-yl)-2-(phosphonoamino)propanoic acid

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-3.0625326399365824

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.728003989884699

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7581325936676335

> <JCHEM_PKA_STRONGEST_BASIC>
7.0038134671202465

> <JCHEM_POLAR_SURFACE_AREA>
135.54000000000002

> <JCHEM_REFRACTIVITY>
49.2242

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3H-imidazol-4-yl)-2-(phosphonoamino)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0256480 (Phosphohistidine)

HMDB0256480
     RDKit          3D
Phosphohistidine
 25 25  0  0  0  0  0  0  0  0999 V2000
   -0.8994    1.2606   -2.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679    1.3481   -1.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    2.5942   -1.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845    0.1523   -1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546   -0.8480   -0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780   -0.4654   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161    0.7911    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103    0.6131    1.0546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865   -0.6461    1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586   -1.3447    0.6496 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969    0.4550    0.2809 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678   -0.5350    0.5157 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.8199   -1.3771   -0.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723   -1.5453    1.8231 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    0.4326    0.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105    3.1450   -0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520   -0.3228   -1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517   -0.9912   -1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759   -1.8437   -0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9107    1.7617   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1831   -1.0497    1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531   -2.3830    0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    1.4563    0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -1.7658    2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8520    1.1078    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 10  6  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  7 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 14 24  1  0
 15 25  1  0
M  END
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PDB for HMDB0256480 (Phosphohistidine)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.306   1.175   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.290  -0.290   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.608   3.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.941   4.390   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.608   2.080   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -0.274   5.930   0.000  0.00  0.00           N+0
HETATM   12  P   UNK     0      -1.608   6.700   0.000  0.00  0.00           P+0
HETATM   13  O   UNK     0      -2.941   7.470   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.838   8.034   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.378   5.366   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    1                                                       
CONECT    6    2    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0256480 (Phosphohistidine)

COMPND    HMDB0256480
HETATM    1  O1  UNL     1      -0.899   1.261  -2.526  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.068   1.348  -1.688  1.00  0.00           C  
HETATM    3  O2  UNL     1       0.608   2.594  -1.363  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.584   0.152  -1.065  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.555  -0.848  -0.886  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.678  -0.465  -0.072  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.216   0.791   0.219  1.00  0.00           C  
HETATM    8  N1  UNL     1      -3.210   0.613   1.055  1.00  0.00           N  
HETATM    9  C6  UNL     1      -3.386  -0.646   1.316  1.00  0.00           C  
HETATM   10  N2  UNL     1      -2.459  -1.345   0.650  1.00  0.00           N  
HETATM   11  N3  UNL     1       1.097   0.455   0.281  1.00  0.00           N  
HETATM   12  P1  UNL     1       2.568  -0.535   0.516  1.00  0.00           P  
HETATM   13  O3  UNL     1       2.820  -1.377  -0.724  1.00  0.00           O  
HETATM   14  O4  UNL     1       2.272  -1.545   1.823  1.00  0.00           O  
HETATM   15  O5  UNL     1       3.930   0.433   0.746  1.00  0.00           O  
HETATM   16  H1  UNL     1       0.210   3.145  -0.581  1.00  0.00           H  
HETATM   17  H2  UNL     1       1.352  -0.323  -1.661  1.00  0.00           H  
HETATM   18  H3  UNL     1      -0.952  -0.991  -1.938  1.00  0.00           H  
HETATM   19  H4  UNL     1      -0.176  -1.844  -0.587  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.911   1.762  -0.134  1.00  0.00           H  
HETATM   21  H6  UNL     1      -4.183  -1.050   1.981  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.353  -2.383   0.710  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.473   1.456   0.217  1.00  0.00           H  
HETATM   24  H9  UNL     1       3.144  -1.766   2.289  1.00  0.00           H  
HETATM   25  H10 UNL     1       3.852   1.108   1.423  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   16
CONECT    4    5   11   17
CONECT    5    6   18   19
CONECT    6    7    7   10
CONECT    7    8   20
CONECT    8    9    9
CONECT    9   10   21
CONECT   10   22
CONECT   11   12   23
CONECT   12   13   13   14   15
CONECT   14   24
CONECT   15   25
END
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SMILES for HMDB0256480 (Phosphohistidine)

OC(=O)C(CC1=CN=CN1)NP(O)(O)=O
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INCHI for HMDB0256480 (Phosphohistidine)

InChI=1S/C6H10N3O5P/c10-6(11)5(9-15(12,13)14)1-4-2-7-3-8-4/h2-3,5H,1H2,(H,7,8)(H,10,11)(H3,9,12,13,14)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-(1H-Imidazol-5-yl)-2-(phosphonoamino)propanoateGenerator
Chemical FormulaC6H10N3O5P
Average Molecular Weight235.136
Monoisotopic Molecular Weight235.035807432
IUPAC Name3-(1H-imidazol-5-yl)-2-(phosphonoamino)propanoic acid
Traditional Name3-(3H-imidazol-4-yl)-2-(phosphonoamino)propanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C(CC1=CN=CN1)NP(O)(O)=O
InChI Identifier
InChI=1S/C6H10N3O5P/c10-6(11)5(9-15(12,13)14)1-4-2-7-3-8-4/h2-3,5H,1H2,(H,7,8)(H,10,11)(H3,9,12,13,14)
InChI KeyFDIKHVQUPVCJFA-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentHistidine and derivatives
Alternative Parents
Substituents
  • Histidine or derivatives
  • Imidazolyl carboxylic acid derivative
  • Organic phosphoric acid derivative
  • Organic phosphoric acid amide
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Azacycle
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.9ALOGPS
logP-3.1ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)2.76ChemAxon
pKa (Strongest Basic)7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area135.54 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity49.22 m³·mol⁻¹ChemAxon
Polarizability19.2 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+137.08330932474
DeepCCS[M-H]-134.21530932474
DeepCCS[M-2H]-170.64930932474
DeepCCS[M+Na]+146.18830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PhosphohistidineOC(=O)C(CC1=CN=CN1)NP(O)(O)=O3244.3Standard polar33892256
PhosphohistidineOC(=O)C(CC1=CN=CN1)NP(O)(O)=O1898.5Standard non polar33892256
PhosphohistidineOC(=O)C(CC1=CN=CN1)NP(O)(O)=O2649.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Phosphohistidine,2TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NP(=O)(O)O[Si](C)(C)C2377.5Semi standard non polar33892256
Phosphohistidine,2TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NP(=O)(O)O[Si](C)(C)C2111.4Standard non polar33892256
Phosphohistidine,2TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NP(=O)(O)O[Si](C)(C)C3091.4Standard polar33892256
Phosphohistidine,2TMS,isomer #2C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NP(=O)(O)O2428.2Semi standard non polar33892256
Phosphohistidine,2TMS,isomer #2C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NP(=O)(O)O2174.7Standard non polar33892256
Phosphohistidine,2TMS,isomer #2C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NP(=O)(O)O3505.5Standard polar33892256
Phosphohistidine,2TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)P(=O)(O)O2358.1Semi standard non polar33892256
Phosphohistidine,2TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)P(=O)(O)O2210.6Standard non polar33892256
Phosphohistidine,2TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)P(=O)(O)O3182.1Standard polar33892256
Phosphohistidine,2TMS,isomer #4C[Si](C)(C)OP(=O)(NC(CC1=CN=C[NH]1)C(=O)O)O[Si](C)(C)C2410.2Semi standard non polar33892256
Phosphohistidine,2TMS,isomer #4C[Si](C)(C)OP(=O)(NC(CC1=CN=C[NH]1)C(=O)O)O[Si](C)(C)C2229.2Standard non polar33892256
Phosphohistidine,2TMS,isomer #4C[Si](C)(C)OP(=O)(NC(CC1=CN=C[NH]1)C(=O)O)O[Si](C)(C)C2961.7Standard polar33892256
Phosphohistidine,2TMS,isomer #5C[Si](C)(C)OP(=O)(O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C2352.8Semi standard non polar33892256
Phosphohistidine,2TMS,isomer #5C[Si](C)(C)OP(=O)(O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C2267.3Standard non polar33892256
Phosphohistidine,2TMS,isomer #5C[Si](C)(C)OP(=O)(O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C3067.0Standard polar33892256
Phosphohistidine,2TMS,isomer #6C[Si](C)(C)OP(=O)(O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O2443.4Semi standard non polar33892256
Phosphohistidine,2TMS,isomer #6C[Si](C)(C)OP(=O)(O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O2239.2Standard non polar33892256
Phosphohistidine,2TMS,isomer #6C[Si](C)(C)OP(=O)(O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O3255.5Standard polar33892256
Phosphohistidine,2TMS,isomer #7C[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)P(=O)(O)O2467.3Semi standard non polar33892256
Phosphohistidine,2TMS,isomer #7C[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)P(=O)(O)O2324.7Standard non polar33892256
Phosphohistidine,2TMS,isomer #7C[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)P(=O)(O)O3309.4Standard polar33892256
Phosphohistidine,3TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2375.4Semi standard non polar33892256
Phosphohistidine,3TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2139.4Standard non polar33892256
Phosphohistidine,3TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2699.3Standard polar33892256
Phosphohistidine,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NP(=O)(O)O[Si](C)(C)C2433.3Semi standard non polar33892256
Phosphohistidine,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NP(=O)(O)O[Si](C)(C)C2211.2Standard non polar33892256
Phosphohistidine,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NP(=O)(O)O[Si](C)(C)C2996.0Standard polar33892256
Phosphohistidine,3TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C2326.3Semi standard non polar33892256
Phosphohistidine,3TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C2238.6Standard non polar33892256
Phosphohistidine,3TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C2863.6Standard polar33892256
Phosphohistidine,3TMS,isomer #4C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O2457.4Semi standard non polar33892256
Phosphohistidine,3TMS,isomer #4C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O2306.0Standard non polar33892256
Phosphohistidine,3TMS,isomer #4C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O3094.0Standard polar33892256
Phosphohistidine,3TMS,isomer #5C[Si](C)(C)OP(=O)(O[Si](C)(C)C)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C2350.8Semi standard non polar33892256
Phosphohistidine,3TMS,isomer #5C[Si](C)(C)OP(=O)(O[Si](C)(C)C)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C2332.5Standard non polar33892256
Phosphohistidine,3TMS,isomer #5C[Si](C)(C)OP(=O)(O[Si](C)(C)C)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C2728.1Standard polar33892256
Phosphohistidine,3TMS,isomer #6C[Si](C)(C)OP(=O)(NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O)O[Si](C)(C)C2443.7Semi standard non polar33892256
Phosphohistidine,3TMS,isomer #6C[Si](C)(C)OP(=O)(NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O)O[Si](C)(C)C2285.8Standard non polar33892256
Phosphohistidine,3TMS,isomer #6C[Si](C)(C)OP(=O)(NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O)O[Si](C)(C)C2870.4Standard polar33892256
Phosphohistidine,3TMS,isomer #7C[Si](C)(C)OP(=O)(O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C2451.5Semi standard non polar33892256
Phosphohistidine,3TMS,isomer #7C[Si](C)(C)OP(=O)(O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C2360.7Standard non polar33892256
Phosphohistidine,3TMS,isomer #7C[Si](C)(C)OP(=O)(O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C2988.8Standard polar33892256
Phosphohistidine,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2429.2Semi standard non polar33892256
Phosphohistidine,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2249.1Standard non polar33892256
Phosphohistidine,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2668.2Standard polar33892256
Phosphohistidine,4TMS,isomer #2C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C2343.5Semi standard non polar33892256
Phosphohistidine,4TMS,isomer #2C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C2292.1Standard non polar33892256
Phosphohistidine,4TMS,isomer #2C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C2578.5Standard polar33892256
Phosphohistidine,4TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C2441.4Semi standard non polar33892256
Phosphohistidine,4TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C2345.2Standard non polar33892256
Phosphohistidine,4TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O)O[Si](C)(C)C2831.3Standard polar33892256
Phosphohistidine,4TMS,isomer #4C[Si](C)(C)OP(=O)(O[Si](C)(C)C)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C2467.5Semi standard non polar33892256
Phosphohistidine,4TMS,isomer #4C[Si](C)(C)OP(=O)(O[Si](C)(C)C)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C2430.7Standard non polar33892256
Phosphohistidine,4TMS,isomer #4C[Si](C)(C)OP(=O)(O[Si](C)(C)C)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C2717.7Standard polar33892256
Phosphohistidine,5TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C2452.2Semi standard non polar33892256
Phosphohistidine,5TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C2406.4Standard non polar33892256
Phosphohistidine,5TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C2612.5Standard polar33892256
Phosphohistidine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NP(=O)(O)O[Si](C)(C)C(C)(C)C2850.4Semi standard non polar33892256
Phosphohistidine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NP(=O)(O)O[Si](C)(C)C(C)(C)C2547.6Standard non polar33892256
Phosphohistidine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NP(=O)(O)O[Si](C)(C)C(C)(C)C3262.2Standard polar33892256
Phosphohistidine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NP(=O)(O)O2917.7Semi standard non polar33892256
Phosphohistidine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NP(=O)(O)O2626.8Standard non polar33892256
Phosphohistidine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NP(=O)(O)O3554.9Standard polar33892256
Phosphohistidine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)P(=O)(O)O2830.4Semi standard non polar33892256
Phosphohistidine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)P(=O)(O)O2637.4Standard non polar33892256
Phosphohistidine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)P(=O)(O)O3344.7Standard polar33892256
Phosphohistidine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OP(=O)(NC(CC1=CN=C[NH]1)C(=O)O)O[Si](C)(C)C(C)(C)C2855.0Semi standard non polar33892256
Phosphohistidine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OP(=O)(NC(CC1=CN=C[NH]1)C(=O)O)O[Si](C)(C)C(C)(C)C2625.1Standard non polar33892256
Phosphohistidine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OP(=O)(NC(CC1=CN=C[NH]1)C(=O)O)O[Si](C)(C)C(C)(C)C3161.5Standard polar33892256
Phosphohistidine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OP(=O)(O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C2820.8Semi standard non polar33892256
Phosphohistidine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OP(=O)(O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C2644.9Standard non polar33892256
Phosphohistidine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OP(=O)(O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C3259.0Standard polar33892256
Phosphohistidine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OP(=O)(O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O2928.5Semi standard non polar33892256
Phosphohistidine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OP(=O)(O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O2664.2Standard non polar33892256
Phosphohistidine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OP(=O)(O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O3385.3Standard polar33892256
Phosphohistidine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)P(=O)(O)O2957.8Semi standard non polar33892256
Phosphohistidine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)P(=O)(O)O2715.1Standard non polar33892256
Phosphohistidine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)P(=O)(O)O3442.0Standard polar33892256
Phosphohistidine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3035.6Semi standard non polar33892256
Phosphohistidine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2714.9Standard non polar33892256
Phosphohistidine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2971.6Standard polar33892256
Phosphohistidine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NP(=O)(O)O[Si](C)(C)C(C)(C)C3120.5Semi standard non polar33892256
Phosphohistidine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NP(=O)(O)O[Si](C)(C)C(C)(C)C2837.0Standard non polar33892256
Phosphohistidine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NP(=O)(O)O[Si](C)(C)C(C)(C)C3172.2Standard polar33892256
Phosphohistidine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C3022.8Semi standard non polar33892256
Phosphohistidine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C2803.6Standard non polar33892256
Phosphohistidine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C3105.1Standard polar33892256
Phosphohistidine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O3155.7Semi standard non polar33892256
Phosphohistidine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O2934.7Standard non polar33892256
Phosphohistidine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O3282.0Standard polar33892256
Phosphohistidine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C3036.4Semi standard non polar33892256
Phosphohistidine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C2817.8Standard non polar33892256
Phosphohistidine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C3021.2Standard polar33892256
Phosphohistidine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OP(=O)(NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C3114.7Semi standard non polar33892256
Phosphohistidine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OP(=O)(NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C2867.8Standard non polar33892256
Phosphohistidine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OP(=O)(NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C3095.2Standard polar33892256
Phosphohistidine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OP(=O)(O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3157.8Semi standard non polar33892256
Phosphohistidine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OP(=O)(O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2912.5Standard non polar33892256
Phosphohistidine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OP(=O)(O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3207.6Standard polar33892256
Phosphohistidine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3279.9Semi standard non polar33892256
Phosphohistidine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2988.3Standard non polar33892256
Phosphohistidine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2979.9Standard polar33892256
Phosphohistidine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3220.1Semi standard non polar33892256
Phosphohistidine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2944.2Standard non polar33892256
Phosphohistidine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2934.8Standard polar33892256
Phosphohistidine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C3314.2Semi standard non polar33892256
Phosphohistidine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C3088.4Standard non polar33892256
Phosphohistidine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C3098.8Standard polar33892256
Phosphohistidine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3340.0Semi standard non polar33892256
Phosphohistidine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3067.1Standard non polar33892256
Phosphohistidine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3038.8Standard polar33892256
Phosphohistidine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3476.9Semi standard non polar33892256
Phosphohistidine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3231.2Standard non polar33892256
Phosphohistidine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3008.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Phosphohistidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-5910000000-017114c3ff53bf1853732021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phosphohistidine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phosphohistidine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phosphohistidine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phosphohistidine GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phosphohistidine GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phosphohistidine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phosphohistidine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phosphohistidine GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phosphohistidine GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID19980563
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21120283
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Enzymes

Enzyme Details
1. 14 kDa phosphohistidine phosphatase
General function:
Involved in phosphohistidine phosphatase activity
Specific function:
Exhibits phosphohistidine phosphatase activity.
Gene Name:
PHPT1
Uniprot ID:
Q9NRX4
Molecular weight:
Not Available
Enzyme Details
2. Polyphosphate kinase
General function:
Not Available
Specific function:
Catalyzes the reversible transfer of the terminal phosphate of ATP to form a long-chain polyphosphate (polyP).
Gene Name:
PPK
Uniprot ID:
B9KCQ6
Molecular weight:
80402.75
Enzyme Details
3. Polyphosphate kinase
General function:
Not Available
Specific function:
Catalyzes the reversible transfer of the terminal phosphate of ATP to form a long-chain polyphosphate (polyP).
Gene Name:
PPK
Uniprot ID:
Q6G327
Molecular weight:
82646.115
Enzyme Details
4. Polyphosphate kinase
General function:
Not Available
Specific function:
Catalyzes the reversible transfer of the terminal phosphate of ATP to form a long-chain polyphosphate (polyP).
Gene Name:
PPK
Uniprot ID:
A7I3Z5
Molecular weight:
80338.955
Enzyme Details
5. Polyphosphate kinase
General function:
Not Available
Specific function:
Catalyzes the reversible transfer of the terminal phosphate of ATP to form a long-chain polyphosphate (polyP).
Gene Name:
PPK
Uniprot ID:
A7H220
Molecular weight:
80497.945
Enzyme Details
6. Polyphosphate kinase
General function:
Not Available
Specific function:
Catalyzes the reversible transfer of the terminal phosphate of ATP to form a long-chain polyphosphate (polyP).
Gene Name:
PPK
Uniprot ID:
Q4L8X9
Molecular weight:
83508.75
Enzyme Details
7. Polyphosphate kinase
General function:
Not Available
Specific function:
Catalyzes the reversible transfer of the terminal phosphate of ATP to form a long-chain polyphosphate (polyP).
Gene Name:
PPK
Uniprot ID:
Q9ZM10
Molecular weight:
77849.43