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Showing metabocard for D-Erythro-imidazole-glycerol-phosphate (HMDB0012208)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2009-04-06 16:21:02 UTC
Update Date2022-09-22 18:34:20 UTC
HMDB IDHMDB0012208
Secondary Accession Numbers
  • HMDB12208
Metabolite Identification
Common NameD-Erythro-imidazole-glycerol-phosphate
DescriptionD-Erythro-imidazole-glycerol-phosphate belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain. D-Erythro-imidazole-glycerol-phosphate is a very strong basic compound (based on its pKa). Outside of the human body, D-erythro-imidazole-glycerol-phosphate has been detected, but not quantified in, several different foods, such as mammee apples, scarlet beans, grass pea, olives, and bog bilberries. This could make D-erythro-imidazole-glycerol-phosphate a potential biomarker for the consumption of these foods. D-Erythro-imidazole-glycerol-phosphate is an intermediate in histidine metabolism. It is a substrate for imidazoleglycerol-phosphate dehydratase (hisB) and can be generated from phosphoribulosylformimino-AICAR-P.
Structure
Data?1586464485
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012208 (D-Erythro-imidazole-glycerol-phosphate)


  Mrv1652309042000352D          

 15 15  0  0  0  0            999 V2000
 9999.234310000.2012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.9491 9999.7893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.234310001.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.663110000.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9491 9998.9640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.3785 9999.7893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.093910000.2012    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10001.681510000.9166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.8072 9999.7893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.506210000.9166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.847710000.2837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1803 9999.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4352 9999.0141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2602 9999.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5151 9999.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  2  4  1  0  0  0  0
  2  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 14 15  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0012208 (D-Erythro-imidazole-glycerol-phosphate)

HMDB0012208
     RDKit          3D
D-Erythro-imidazole-glycerol-phosphate
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.6057   -1.1115   -1.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093   -0.0619   -0.1841 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.4149    1.3101   -0.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104   -0.7409    1.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030    0.2533    0.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913   -0.9888    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564   -0.6698    0.8030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0987    0.1526    1.9133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455    0.0151   -0.4255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5663   -0.8730   -1.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328    0.4474   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1569   -0.3580   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304    0.4396    0.0086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7962    1.7129    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668    1.7030    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655    2.1272   -0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0008   -0.4174    1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031   -1.5151    1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832   -1.5641   -0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6379   -1.5954    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237    0.1105    2.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123    0.9071   -0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259   -0.4538   -2.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215   -1.4409   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2109    0.0727    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4524    2.5390    0.3251 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  3 16  1  0
  4 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  1
  8 21  1  0
  9 22  1  6
 10 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
M  END
Download

3D SDF for HMDB0012208 (D-Erythro-imidazole-glycerol-phosphate)


  Mrv1652309042000352D          

 15 15  0  0  0  0            999 V2000
 9999.234310000.2012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.9491 9999.7893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.234310001.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.663110000.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9491 9998.9640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.3785 9999.7893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.093910000.2012    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10001.681510000.9166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.8072 9999.7893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.506210000.9166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.847710000.2837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1803 9999.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4352 9999.0141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2602 9999.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5151 9999.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  2  4  1  0  0  0  0
  2  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 14 15  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012208

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@H](COP(O)(O)=O)[C@@H](O)C1=CNC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/t5-,6+/m1/s1

> <INCHI_KEY>
HFYBTHCYPKEDQQ-RITPCOANSA-N

> <FORMULA>
C6H11N2O6P

> <MOLECULAR_WEIGHT>
238.1351

> <EXACT_MASS>
238.035472606

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.78655716370441

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S)-2,3-dihydroxy-3-(1H-imidazol-4-yl)propoxy]phosphonic acid

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-4.2779145684391855

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.5993663135356275

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.482402993615492

> <JCHEM_PKA_STRONGEST_BASIC>
5.78529472668903

> <JCHEM_POLAR_SURFACE_AREA>
135.9

> <JCHEM_REFRACTIVITY>
48.1795

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-2,3-dihydroxy-3-(1H-imidazol-4-yl)propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012208 (D-Erythro-imidazole-glycerol-phosphate)

HMDB0012208
     RDKit          3D
D-Erythro-imidazole-glycerol-phosphate
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.6057   -1.1115   -1.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093   -0.0619   -0.1841 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.4149    1.3101   -0.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104   -0.7409    1.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030    0.2533    0.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913   -0.9888    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564   -0.6698    0.8030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0987    0.1526    1.9133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455    0.0151   -0.4255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5663   -0.8730   -1.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328    0.4474   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1569   -0.3580   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304    0.4396    0.0086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7962    1.7129    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668    1.7030    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655    2.1272   -0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0008   -0.4174    1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031   -1.5151    1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832   -1.5641   -0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6379   -1.5954    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237    0.1105    2.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123    0.9071   -0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259   -0.4538   -2.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215   -1.4409   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2109    0.0727    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4524    2.5390    0.3251 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  3 16  1  0
  4 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  1
  8 21  1  0
  9 22  1  6
 10 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
M  END
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PDB for HMDB0012208 (D-Erythro-imidazole-glycerol-phosphate)

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0    8665.2378667.042   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8666.5728666.273   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8665.2378668.582   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0    8667.9048667.042   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8666.5728664.733   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8669.2408666.273   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0    8670.5758667.042   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0    8669.8058668.378   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8671.9078666.273   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8671.3458668.378   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0    8662.6498667.196   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0    8661.4038666.291   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0    8661.8798664.826   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0    8663.4198664.826   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8663.8958666.291   0.000  0.00  0.00           C+0
CONECT    1    2    3   15                                                  
CONECT    2    1    4    5                                                  
CONECT    3    1                                                            
CONECT    4    2    6                                                       
CONECT    5    2                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11   12   15                                                       
CONECT   12   13   11                                                       
CONECT   13   12   14                                                       
CONECT   14   15   13                                                       
CONECT   15   14   11    1                                                  
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0012208 (D-Erythro-imidazole-glycerol-phosphate)

COMPND    HMDB0012208
HETATM    1  O1  UNL     1       3.606  -1.112  -1.297  1.00  0.00           O  
HETATM    2  P1  UNL     1       3.609  -0.062  -0.184  1.00  0.00           P  
HETATM    3  O2  UNL     1       4.415   1.310  -0.734  1.00  0.00           O  
HETATM    4  O3  UNL     1       4.410  -0.741   1.136  1.00  0.00           O  
HETATM    5  O4  UNL     1       2.003   0.253   0.200  1.00  0.00           O  
HETATM    6  C1  UNL     1       1.391  -0.989   0.460  1.00  0.00           C  
HETATM    7  C2  UNL     1      -0.056  -0.670   0.803  1.00  0.00           C  
HETATM    8  O5  UNL     1      -0.099   0.153   1.913  1.00  0.00           O  
HETATM    9  C3  UNL     1      -0.645   0.015  -0.426  1.00  0.00           C  
HETATM   10  O6  UNL     1      -0.566  -0.873  -1.494  1.00  0.00           O  
HETATM   11  C4  UNL     1      -2.033   0.447  -0.220  1.00  0.00           C  
HETATM   12  C5  UNL     1      -3.157  -0.358  -0.215  1.00  0.00           C  
HETATM   13  N1  UNL     1      -4.230   0.440   0.009  1.00  0.00           N  
HETATM   14  C6  UNL     1      -3.796   1.713   0.141  1.00  0.00           C  
HETATM   15  N2  UNL     1      -2.467   1.703   0.001  1.00  0.00           N  
HETATM   16  H1  UNL     1       3.865   2.127  -0.712  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.001  -0.417   1.978  1.00  0.00           H  
HETATM   18  H3  UNL     1       1.903  -1.515   1.295  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.383  -1.564  -0.482  1.00  0.00           H  
HETATM   20  H5  UNL     1      -0.638  -1.595   0.985  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.724   0.111   2.471  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.012   0.907  -0.663  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.726  -0.454  -2.360  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.222  -1.441  -0.360  1.00  0.00           H  
HETATM   25  H10 UNL     1      -5.211   0.073   0.060  1.00  0.00           H  
HETATM   26  H11 UNL     1      -4.452   2.539   0.325  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   16
CONECT    4   17
CONECT    5    6
CONECT    6    7   18   19
CONECT    7    8    9   20
CONECT    8   21
CONECT    9   10   11   22
CONECT   10   23
CONECT   11   12   12   15
CONECT   12   13   24
CONECT   13   14   25
CONECT   14   15   15   26
END
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SMILES for HMDB0012208 (D-Erythro-imidazole-glycerol-phosphate)

O[C@H](COP(O)(O)=O)[C@@H](O)C1=CNC=N1
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INCHI for HMDB0012208 (D-Erythro-imidazole-glycerol-phosphate)

InChI=1S/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/t5-,6+/m1/s1
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Synonyms
ValueSource
D-Erythro-imidazole-glycerol 3-phosphateChEBI
D-Erythro-imidazole-glycerol phosphateChEBI
D-Erythro-imidazole-glycerol 3-phosphoric acidGenerator
D-Erythro-imidazole-glycerol phosphoric acidGenerator
D-Erythro-imidazole-glycerol-phosphoric acidGenerator
D-erythro-1-(Imidazol-4-yl)glycerol 3-phosphateHMDB
D-erythro-Imidazoleglycerol-phosphateHMDB
D-erythro-Imidazole-glycerol-PHMDB
D-erythro-Imidazole-glycerol-phosphateHMDB
D-erythro-Imidazolylglycerol phosphateHMDB
IGPHMDB
Imidazole glycerol phosphateHMDB
erythro-Imidazole-glycerol-PHMDB
erythro-Imidazole-glycerol-phosphateHMDB
Chemical FormulaC6H11N2O6P
Average Molecular Weight238.1351
Monoisotopic Molecular Weight238.035472606
IUPAC Name[(2R,3S)-2,3-dihydroxy-3-(1H-imidazol-4-yl)propoxy]phosphonic acid
Traditional Name(2R,3S)-2,3-dihydroxy-3-(1H-imidazol-4-yl)propoxyphosphonic acid
CAS Registry Number36244-87-8
SMILES
O[C@H](COP(O)(O)=O)[C@@H](O)C1=CNC=N1
InChI Identifier
InChI=1S/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/t5-,6+/m1/s1
InChI KeyHFYBTHCYPKEDQQ-RITPCOANSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentMonoalkyl phosphates
Alternative Parents
Substituents
  • Monoalkyl phosphate
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Secondary alcohol
  • 1,2-diol
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Aromatic alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Route of exposureSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
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
Water Solubility22.2 g/LALOGPS
logP-1.6ALOGPS
logP-4.3ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)1.48ChemAxon
pKa (Strongest Basic)5.79ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area135.9 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity48.18 m³·mol⁻¹ChemAxon
Polarizability19.79 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
DarkChem[M+H]+153.75631661259
DarkChem[M-H]-147.7431661259
DeepCCS[M+H]+141.14930932474
DeepCCS[M-H]-138.75330932474
DeepCCS[M-2H]-171.94930932474
DeepCCS[M+Na]+147.06130932474
AllCCS[M+H]+151.632859911
AllCCS[M+H-H2O]+147.932859911
AllCCS[M+NH4]+155.032859911
AllCCS[M+Na]+156.032859911
AllCCS[M-H]-144.332859911
AllCCS[M+Na-2H]-144.832859911
AllCCS[M+HCOO]-145.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.52 minutes32390414
Predicted by Siyang on May 30, 20229.5117 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20229.17 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid449.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid396.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid309.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid20.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid192.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid84.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid312.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid225.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)947.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid575.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid45.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid632.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid192.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid389.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate866.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA569.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water458.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
D-Erythro-imidazole-glycerol-phosphateO[C@H](COP(O)(O)=O)[C@@H](O)C1=CNC=N13283.8Standard polar33892256
D-Erythro-imidazole-glycerol-phosphateO[C@H](COP(O)(O)=O)[C@@H](O)C1=CNC=N11888.7Standard non polar33892256
D-Erythro-imidazole-glycerol-phosphateO[C@H](COP(O)(O)=O)[C@@H](O)C1=CNC=N12473.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
D-Erythro-imidazole-glycerol-phosphate,1TMS,isomer #1C[Si](C)(C)O[C@H](COP(=O)(O)O)[C@@H](O)C1=C[NH]C=N12119.0Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,1TMS,isomer #2C[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@H](O)COP(=O)(O)O2084.9Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,1TMS,isomer #3C[Si](C)(C)OP(=O)(O)OC[C@@H](O)[C@@H](O)C1=C[NH]C=N12162.7Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,1TMS,isomer #4C[Si](C)(C)N1C=NC([C@H](O)[C@H](O)COP(=O)(O)O)=C12333.8Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,2TMS,isomer #1C[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@@H](COP(=O)(O)O)O[Si](C)(C)C2108.0Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,2TMS,isomer #2C[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)C1=C[NH]C=N12143.9Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,2TMS,isomer #3C[Si](C)(C)O[C@H](COP(=O)(O)O)[C@@H](O)C1=CN([Si](C)(C)C)C=N12317.4Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,2TMS,isomer #4C[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@H](O)COP(=O)(O)O[Si](C)(C)C2111.2Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,2TMS,isomer #5C[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C)C=N1)[C@H](O)COP(=O)(O)O2311.1Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,2TMS,isomer #6C[Si](C)(C)OP(=O)(OC[C@@H](O)[C@@H](O)C1=C[NH]C=N1)O[Si](C)(C)C2145.7Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,2TMS,isomer #7C[Si](C)(C)OP(=O)(O)OC[C@@H](O)[C@@H](O)C1=CN([Si](C)(C)C)C=N12356.6Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TMS,isomer #1C[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C2139.4Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TMS,isomer #1C[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C2147.0Standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TMS,isomer #1C[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C2906.8Standard polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TMS,isomer #2C[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C)C=N1)[C@@H](COP(=O)(O)O)O[Si](C)(C)C2307.3Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TMS,isomer #2C[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C)C=N1)[C@@H](COP(=O)(O)O)O[Si](C)(C)C2282.5Standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TMS,isomer #2C[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C)C=N1)[C@@H](COP(=O)(O)O)O[Si](C)(C)C3251.5Standard polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TMS,isomer #3C[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C1=C[NH]C=N12148.4Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TMS,isomer #3C[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C1=C[NH]C=N12188.0Standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TMS,isomer #3C[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C1=C[NH]C=N12691.5Standard polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TMS,isomer #4C[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C)C=N12334.4Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TMS,isomer #4C[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C)C=N12277.2Standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TMS,isomer #4C[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C)C=N13013.8Standard polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TMS,isomer #5C[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2124.9Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TMS,isomer #5C[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2176.8Standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TMS,isomer #5C[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2699.3Standard polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TMS,isomer #6C[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C)C=N1)[C@H](O)COP(=O)(O)O[Si](C)(C)C2334.3Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TMS,isomer #6C[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C)C=N1)[C@H](O)COP(=O)(O)O[Si](C)(C)C2250.1Standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TMS,isomer #6C[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C)C=N1)[C@H](O)COP(=O)(O)O[Si](C)(C)C2969.5Standard polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TMS,isomer #7C[Si](C)(C)OP(=O)(OC[C@@H](O)[C@@H](O)C1=CN([Si](C)(C)C)C=N1)O[Si](C)(C)C2353.0Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TMS,isomer #7C[Si](C)(C)OP(=O)(OC[C@@H](O)[C@@H](O)C1=CN([Si](C)(C)C)C=N1)O[Si](C)(C)C2335.1Standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TMS,isomer #7C[Si](C)(C)OP(=O)(OC[C@@H](O)[C@@H](O)C1=CN([Si](C)(C)C)C=N1)O[Si](C)(C)C2816.4Standard polar33892256
D-Erythro-imidazole-glycerol-phosphate,4TMS,isomer #1C[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2199.1Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,4TMS,isomer #1C[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2173.5Standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,4TMS,isomer #1C[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2575.7Standard polar33892256
D-Erythro-imidazole-glycerol-phosphate,4TMS,isomer #2C[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C)C=N1)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C2351.4Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,4TMS,isomer #2C[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C)C=N1)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C2264.1Standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,4TMS,isomer #2C[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C)C=N1)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C2832.3Standard polar33892256
D-Erythro-imidazole-glycerol-phosphate,4TMS,isomer #3C[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C)C=N12365.5Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,4TMS,isomer #3C[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C)C=N12319.2Standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,4TMS,isomer #3C[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C)C=N12675.6Standard polar33892256
D-Erythro-imidazole-glycerol-phosphate,4TMS,isomer #4C[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C)C=N1)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2364.1Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,4TMS,isomer #4C[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C)C=N1)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2285.5Standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,4TMS,isomer #4C[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C)C=N1)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2655.6Standard polar33892256
D-Erythro-imidazole-glycerol-phosphate,5TMS,isomer #1C[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C)C=N1)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2416.9Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,5TMS,isomer #1C[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C)C=N1)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2278.5Standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,5TMS,isomer #1C[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C)C=N1)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2578.4Standard polar33892256
D-Erythro-imidazole-glycerol-phosphate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O)O)[C@@H](O)C1=C[NH]C=N12370.4Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@H](O)COP(=O)(O)O2308.3Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@@H](O)[C@@H](O)C1=C[NH]C=N12390.2Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C=NC([C@H](O)[C@H](O)COP(=O)(O)O)=C12580.4Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@@H](COP(=O)(O)O)O[Si](C)(C)C(C)(C)C2533.6Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=C[NH]C=N12594.2Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O)O)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C=N12788.7Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@H](O)COP(=O)(O)O[Si](C)(C)C(C)(C)C2543.7Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C(C)(C)C)C=N1)[C@H](O)COP(=O)(O)O2789.9Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OP(=O)(OC[C@@H](O)[C@@H](O)C1=C[NH]C=N1)O[Si](C)(C)C(C)(C)C2603.8Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@@H](O)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C=N12798.7Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2749.3Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2694.9Standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3105.5Standard polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C(C)(C)C)C=N1)[C@@H](COP(=O)(O)O)O[Si](C)(C)C(C)(C)C2967.9Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C(C)(C)C)C=N1)[C@@H](COP(=O)(O)O)O[Si](C)(C)C(C)(C)C2901.1Standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C(C)(C)C)C=N1)[C@@H](COP(=O)(O)O)O[Si](C)(C)C(C)(C)C3359.7Standard polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=C[NH]C=N12770.7Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=C[NH]C=N12672.5Standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=C[NH]C=N12952.5Standard polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C=N13001.7Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C=N12862.0Standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C=N13190.4Standard polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2729.3Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2656.0Standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2954.5Standard polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C(C)(C)C)C=N1)[C@H](O)COP(=O)(O)O[Si](C)(C)C(C)(C)C2998.7Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C(C)(C)C)C=N1)[C@H](O)COP(=O)(O)O[Si](C)(C)C(C)(C)C2833.8Standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C(C)(C)C)C=N1)[C@H](O)COP(=O)(O)O[Si](C)(C)C(C)(C)C3150.7Standard polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OP(=O)(OC[C@@H](O)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C=N1)O[Si](C)(C)C(C)(C)C3010.0Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OP(=O)(OC[C@@H](O)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C=N1)O[Si](C)(C)C(C)(C)C2840.1Standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OP(=O)(OC[C@@H](O)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C=N1)O[Si](C)(C)C(C)(C)C3059.2Standard polar33892256
D-Erythro-imidazole-glycerol-phosphate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2951.1Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2793.4Standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H](C1=C[NH]C=N1)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2887.5Standard polar33892256
D-Erythro-imidazole-glycerol-phosphate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C(C)(C)C)C=N1)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3197.4Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C(C)(C)C)C=N1)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2991.1Standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C(C)(C)C)C=N1)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3076.8Standard polar33892256
D-Erythro-imidazole-glycerol-phosphate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C=N13193.9Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C=N12974.7Standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C=N12990.2Standard polar33892256
D-Erythro-imidazole-glycerol-phosphate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C(C)(C)C)C=N1)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3196.2Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C(C)(C)C)C=N1)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2940.5Standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C(C)(C)C)C=N1)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2967.2Standard polar33892256
D-Erythro-imidazole-glycerol-phosphate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C(C)(C)C)C=N1)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3397.6Semi standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C(C)(C)C)C=N1)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3098.6Standard non polar33892256
D-Erythro-imidazole-glycerol-phosphate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H](C1=CN([Si](C)(C)C(C)(C)C)C=N1)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2968.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - D-Erythro-imidazole-glycerol-phosphate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9100000000-d76217806469071509612016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Erythro-imidazole-glycerol-phosphate GC-MS (2 TMS) - 70eV, Positivesplash10-014i-3902000000-672dc9789ba9dac4f90b2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Erythro-imidazole-glycerol-phosphate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Erythro-imidazole-glycerol-phosphate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Erythro-imidazole-glycerol-phosphate 10V, Positive-QTOFsplash10-000i-1590000000-995459a9c601e4f93bb92015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Erythro-imidazole-glycerol-phosphate 20V, Positive-QTOFsplash10-01bm-7930000000-7a1fc0321a5a26cb36412015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Erythro-imidazole-glycerol-phosphate 40V, Positive-QTOFsplash10-014i-9100000000-233300ba036335dbdb362015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Erythro-imidazole-glycerol-phosphate 10V, Negative-QTOFsplash10-002s-9160000000-586419351fea64eb6eaa2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Erythro-imidazole-glycerol-phosphate 20V, Negative-QTOFsplash10-004i-9000000000-4b73b23e7fb5e36e8b122015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Erythro-imidazole-glycerol-phosphate 40V, Negative-QTOFsplash10-004i-9000000000-3234231a277bb5d275a32015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Erythro-imidazole-glycerol-phosphate 10V, Positive-QTOFsplash10-0076-0930000000-9d0199b4a40acd09d9502021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Erythro-imidazole-glycerol-phosphate 20V, Positive-QTOFsplash10-00dl-6900000000-61cc16ade0d5022d7ba72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Erythro-imidazole-glycerol-phosphate 40V, Positive-QTOFsplash10-014i-9000000000-5ce5f6fd52eba0bf64852021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Erythro-imidazole-glycerol-phosphate 10V, Negative-QTOFsplash10-002s-9070000000-6f235e806e9d50bbef562021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Erythro-imidazole-glycerol-phosphate 20V, Negative-QTOFsplash10-004i-9000000000-773be54506d41c124bd42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Erythro-imidazole-glycerol-phosphate 40V, Negative-QTOFsplash10-004i-9000000000-7800232852d6f8ad76632021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028853
KNApSAcK IDC00007478
Chemspider ID389372
KEGG Compound IDC04666
BioCyc IDD-ERYTHRO-IMIDAZOLE-GLYCEROL-P
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440431
PDB IDNot Available
ChEBI ID17805
Food Biomarker OntologyNot Available
VMH IDEIG3P
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available