Hmdb loader

Showing metabocard for Imidazole acetol-phosphate (HMDB0012236)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-04-06 16:21:31 UTC
Update Date2020-04-14 15:53:27 UTC
HMDB IDHMDB0012236
Secondary Accession Numbers
  • HMDB12236
Metabolite Identification
Common NameImidazole acetol-phosphate
DescriptionImidazole acetol-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. Imidazole acetol-phosphate exists in all living species, ranging from bacteria to plants to humans. Imidazole acetol-phosphate has been detected, but not quantified in, several different foods, such as sparkleberries (Vaccinium arboreum), soy milk, ucuhubas (Virola surinamensis), cornbread, and alaska wild rhubarbs (Polygonum alpinum). This could make imidazole acetol-phosphate a potential biomarker for the consumption of these foods. Imidazole acetol-phosphate is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a small amount of articles have been published on Imidazole acetol-phosphate.
Structure
Data?1586879607
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012236 (Imidazole acetol-phosphate)


  Mrv1652309042000352D          

 14 14  0  0  0  0            999 V2000
 9999.234510000.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9491 9999.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.662910000.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9491 9999.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.3781 9999.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.093410000.2470    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10001.681110000.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.8065 9999.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.505610000.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.848210000.3289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1808 9999.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4357 9999.0593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2607 9999.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5156 9999.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
 13 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0012236 (Imidazole acetol-phosphate)

HMDB0012236
     RDKit          3D
Imidazole acetol-phosphate
 23 23  0  0  0  0  0  0  0  0999 V2000
   -0.4153    1.1113   -0.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297    0.0365   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901   -0.1770   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1591    0.9783   -0.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8307    0.7678   -0.3407 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.4450    1.1222   -1.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4237    1.7498    0.9075 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1335   -0.8643    0.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850   -1.0747    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2897   -0.6204    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0424   -0.0576    1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723    0.2378    0.6485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2851   -0.1388   -0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944   -0.6580   -0.9822 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162   -0.5358    0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333   -0.9732   -0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325    2.6699    0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9210   -1.0340    0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -1.3960    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896   -1.9203   -0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997    0.1248    2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0498    0.6801    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1465   -0.0283   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  5  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  3 15  1  0
  3 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
M  END
Download

3D SDF for HMDB0012236 (Imidazole acetol-phosphate)


  Mrv1652309042000352D          

 14 14  0  0  0  0            999 V2000
 9999.234510000.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9491 9999.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.662910000.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9491 9999.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.3781 9999.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.093410000.2470    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10001.681110000.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.8065 9999.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.505610000.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.848210000.3289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1808 9999.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4357 9999.0593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2607 9999.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5156 9999.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
 13 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012236

> <DATABASE_NAME>
hmdb

> <SMILES>
OP(O)(=O)OCC(=O)CC1=CNC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H9N2O5P/c9-6(3-13-14(10,11)12)1-5-2-7-4-8-5/h2,4H,1,3H2,(H,7,8)(H2,10,11,12)

> <INCHI_KEY>
YCFFMSOLUMRAMD-UHFFFAOYSA-N

> <FORMULA>
C6H9N2O5P

> <MOLECULAR_WEIGHT>
220.1198

> <EXACT_MASS>
220.02490792

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.148917277754943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-(1H-imidazol-4-yl)-2-oxopropoxy]phosphonic acid

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-2.9574821134456775

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.03139600175535

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2314915163527376

> <JCHEM_PKA_STRONGEST_BASIC>
6.647396425017994

> <JCHEM_POLAR_SURFACE_AREA>
112.51

> <JCHEM_REFRACTIVITY>
46.0746

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(1H-imidazol-4-yl)-2-oxopropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012236 (Imidazole acetol-phosphate)

HMDB0012236
     RDKit          3D
Imidazole acetol-phosphate
 23 23  0  0  0  0  0  0  0  0999 V2000
   -0.4153    1.1113   -0.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297    0.0365   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901   -0.1770   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1591    0.9783   -0.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8307    0.7678   -0.3407 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.4450    1.1222   -1.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4237    1.7498    0.9075 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1335   -0.8643    0.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850   -1.0747    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2897   -0.6204    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0424   -0.0576    1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723    0.2378    0.6485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2851   -0.1388   -0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944   -0.6580   -0.9822 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162   -0.5358    0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333   -0.9732   -0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325    2.6699    0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9210   -1.0340    0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -1.3960    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896   -1.9203   -0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997    0.1248    2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0498    0.6801    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1465   -0.0283   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  5  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  3 15  1  0
  3 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
M  END
Download

PDB for HMDB0012236 (Imidazole acetol-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    8665.2388667.128   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8666.5728666.358   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8667.9048667.128   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8666.5728664.818   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8669.2398666.358   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0    8670.5748667.128   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0    8669.8058668.459   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8671.9058666.358   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8671.3448668.459   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0    8662.6508667.281   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0    8661.4048666.375   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0    8661.8808664.911   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0    8663.4208664.911   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8663.8968666.375   0.000  0.00  0.00           C+0
CONECT    1    2   14                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2    5                                                       
CONECT    4    2                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10   11   14                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   14   12                                                       
CONECT   14   13   10    1                                                  
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
Download

3D PDB for HMDB0012236 (Imidazole acetol-phosphate)

COMPND    HMDB0012236
HETATM    1  O1  UNL     1      -0.415   1.111  -0.422  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.030   0.036  -0.108  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.490  -0.177  -0.052  1.00  0.00           C  
HETATM    4  O2  UNL     1       2.159   0.978  -0.395  1.00  0.00           O  
HETATM    5  P1  UNL     1       3.831   0.768  -0.341  1.00  0.00           P  
HETATM    6  O3  UNL     1       4.445   1.122  -1.656  1.00  0.00           O  
HETATM    7  O4  UNL     1       4.424   1.750   0.907  1.00  0.00           O  
HETATM    8  O5  UNL     1       4.133  -0.864   0.062  1.00  0.00           O  
HETATM    9  C3  UNL     1      -0.885  -1.075   0.222  1.00  0.00           C  
HETATM   10  C4  UNL     1      -2.290  -0.620   0.095  1.00  0.00           C  
HETATM   11  C5  UNL     1      -3.042  -0.058   1.105  1.00  0.00           C  
HETATM   12  N1  UNL     1      -4.272   0.238   0.649  1.00  0.00           N  
HETATM   13  C6  UNL     1      -4.285  -0.139  -0.638  1.00  0.00           C  
HETATM   14  N2  UNL     1      -3.094  -0.658  -0.982  1.00  0.00           N  
HETATM   15  H1  UNL     1       1.816  -0.536   0.959  1.00  0.00           H  
HETATM   16  H2  UNL     1       1.733  -0.973  -0.793  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.633   2.670   0.588  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.921  -1.034   0.995  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.745  -1.396   1.293  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.690  -1.920  -0.471  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.700   0.125   2.126  1.00  0.00           H  
HETATM   22  H8  UNL     1      -5.050   0.680   1.222  1.00  0.00           H  
HETATM   23  H9  UNL     1      -5.147  -0.028  -1.282  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    9
CONECT    3    4   15   16
CONECT    4    5
CONECT    5    6    6    7    8
CONECT    7   17
CONECT    8   18
CONECT    9   10   19   20
CONECT   10   11   11   14
CONECT   11   12   21
CONECT   12   13   22
CONECT   13   14   14   23
END
Download

SMILES for HMDB0012236 (Imidazole acetol-phosphate)

OP(O)(=O)OCC(=O)CC1=CNC=N1
Download

INCHI for HMDB0012236 (Imidazole acetol-phosphate)

InChI=1S/C6H9N2O5P/c9-6(3-13-14(10,11)12)1-5-2-7-4-8-5/h2,4H,1,3H2,(H,7,8)(H2,10,11,12)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-(Imidazol-4-yl)-2-oxopropyl phosphateChEBI
Imidazole-acetol phosphateChEBI
3-(Imidazol-4-yl)-2-oxopropyl phosphoric acidGenerator
Imidazole-acetol phosphoric acidGenerator
Imidazole acetol-phosphoric acidGenerator
1-(1H-Imidazol-4-yl)-3-(phosphonooxy)-2-propanoneHMDB
3-(1H-Imidazol-4-yl)-2-oxopropyl dihydrogen phosphateHMDB
3-(Imidazol-4-yl)-2-oxopropyl dihydrogen phosphateHMDB
Imidazole acetol phosphateHMDB
Imidazole acetol-PHMDB
1-(1H-Imidazol-5-yl)-3-(phosphonooxy)-2-propanoneHMDB
Chemical FormulaC6H9N2O5P
Average Molecular Weight220.1198
Monoisotopic Molecular Weight220.02490792
IUPAC Name[3-(1H-imidazol-4-yl)-2-oxopropoxy]phosphonic acid
Traditional Name3-(1H-imidazol-4-yl)-2-oxopropoxyphosphonic acid
CAS Registry Number99979-59-6
SMILES
OP(O)(=O)OCC(=O)CC1=CNC=N1
InChI Identifier
InChI=1S/C6H9N2O5P/c9-6(3-13-14(10,11)12)1-5-2-7-4-8-5/h2,4H,1,3H2,(H,7,8)(H2,10,11,12)
InChI KeyYCFFMSOLUMRAMD-UHFFFAOYSA-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
  • Ketone
  • Organoheterocyclic compound
  • Azacycle
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • 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 Solubility14.9 g/LALOGPS
logP-0.9ALOGPS
logP-3ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)1.23ChemAxon
pKa (Strongest Basic)6.65ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area112.51 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity46.07 m³·mol⁻¹ChemAxon
Polarizability18.15 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]+148.57731661259
DarkChem[M-H]-145.79931661259
DeepCCS[M+H]+124.54230932474
DeepCCS[M-H]-122.25630932474
DeepCCS[M-2H]-158.16130932474
DeepCCS[M+Na]+133.37130932474
AllCCS[M+H]+146.232859911
AllCCS[M+H-H2O]+142.332859911
AllCCS[M+NH4]+149.832859911
AllCCS[M+Na]+150.832859911
AllCCS[M-H]-141.232859911
AllCCS[M+Na-2H]-141.832859911
AllCCS[M+HCOO]-142.732859911

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, 2022.3.32 minutes32390414
Predicted by Siyang on May 30, 20228.4384 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20228.81 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid398.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid380.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid273.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid40.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid174.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid56.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid278.2 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 Acid226.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)880.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid537.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid37.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid556.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid180.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid297.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate771.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA513.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water397.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Imidazole acetol-phosphateOP(O)(=O)OCC(=O)CC1=CNC=N13104.3Standard polar33892256
Imidazole acetol-phosphateOP(O)(=O)OCC(=O)CC1=CNC=N11569.0Standard non polar33892256
Imidazole acetol-phosphateOP(O)(=O)OCC(=O)CC1=CNC=N12345.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Imidazole acetol-phosphate,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)OCC(=O)CC1=C[NH]C=N12109.8Semi standard non polar33892256
Imidazole acetol-phosphate,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)OCC(=O)CC1=C[NH]C=N12065.2Standard non polar33892256
Imidazole acetol-phosphate,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)OCC(=O)CC1=C[NH]C=N12987.8Standard polar33892256
Imidazole acetol-phosphate,1TMS,isomer #2C[Si](C)(C)OC(=CC1=C[NH]C=N1)COP(=O)(O)O2245.2Semi standard non polar33892256
Imidazole acetol-phosphate,1TMS,isomer #2C[Si](C)(C)OC(=CC1=C[NH]C=N1)COP(=O)(O)O2040.6Standard non polar33892256
Imidazole acetol-phosphate,1TMS,isomer #2C[Si](C)(C)OC(=CC1=C[NH]C=N1)COP(=O)(O)O3517.4Standard polar33892256
Imidazole acetol-phosphate,1TMS,isomer #3C[Si](C)(C)OC(=COP(=O)(O)O)CC1=C[NH]C=N12151.5Semi standard non polar33892256
Imidazole acetol-phosphate,1TMS,isomer #3C[Si](C)(C)OC(=COP(=O)(O)O)CC1=C[NH]C=N12028.6Standard non polar33892256
Imidazole acetol-phosphate,1TMS,isomer #3C[Si](C)(C)OC(=COP(=O)(O)O)CC1=C[NH]C=N13355.9Standard polar33892256
Imidazole acetol-phosphate,1TMS,isomer #4C[Si](C)(C)N1C=NC(CC(=O)COP(=O)(O)O)=C12220.1Semi standard non polar33892256
Imidazole acetol-phosphate,1TMS,isomer #4C[Si](C)(C)N1C=NC(CC(=O)COP(=O)(O)O)=C12086.7Standard non polar33892256
Imidazole acetol-phosphate,1TMS,isomer #4C[Si](C)(C)N1C=NC(CC(=O)COP(=O)(O)O)=C13418.1Standard polar33892256
Imidazole acetol-phosphate,2TMS,isomer #1C[Si](C)(C)OP(=O)(OCC(=O)CC1=C[NH]C=N1)O[Si](C)(C)C2161.7Semi standard non polar33892256
Imidazole acetol-phosphate,2TMS,isomer #1C[Si](C)(C)OP(=O)(OCC(=O)CC1=C[NH]C=N1)O[Si](C)(C)C2149.1Standard non polar33892256
Imidazole acetol-phosphate,2TMS,isomer #1C[Si](C)(C)OP(=O)(OCC(=O)CC1=C[NH]C=N1)O[Si](C)(C)C2518.6Standard polar33892256
Imidazole acetol-phosphate,2TMS,isomer #2C[Si](C)(C)OC(=CC1=C[NH]C=N1)COP(=O)(O)O[Si](C)(C)C2263.7Semi standard non polar33892256
Imidazole acetol-phosphate,2TMS,isomer #2C[Si](C)(C)OC(=CC1=C[NH]C=N1)COP(=O)(O)O[Si](C)(C)C2124.9Standard non polar33892256
Imidazole acetol-phosphate,2TMS,isomer #2C[Si](C)(C)OC(=CC1=C[NH]C=N1)COP(=O)(O)O[Si](C)(C)C2914.4Standard polar33892256
Imidazole acetol-phosphate,2TMS,isomer #3C[Si](C)(C)OC(=COP(=O)(O)O[Si](C)(C)C)CC1=C[NH]C=N12212.5Semi standard non polar33892256
Imidazole acetol-phosphate,2TMS,isomer #3C[Si](C)(C)OC(=COP(=O)(O)O[Si](C)(C)C)CC1=C[NH]C=N12112.1Standard non polar33892256
Imidazole acetol-phosphate,2TMS,isomer #3C[Si](C)(C)OC(=COP(=O)(O)O[Si](C)(C)C)CC1=C[NH]C=N12806.5Standard polar33892256
Imidazole acetol-phosphate,2TMS,isomer #4C[Si](C)(C)OP(=O)(O)OCC(=O)CC1=CN([Si](C)(C)C)C=N12271.8Semi standard non polar33892256
Imidazole acetol-phosphate,2TMS,isomer #4C[Si](C)(C)OP(=O)(O)OCC(=O)CC1=CN([Si](C)(C)C)C=N12112.2Standard non polar33892256
Imidazole acetol-phosphate,2TMS,isomer #4C[Si](C)(C)OP(=O)(O)OCC(=O)CC1=CN([Si](C)(C)C)C=N12832.1Standard polar33892256
Imidazole acetol-phosphate,2TMS,isomer #5C[Si](C)(C)OC(=CC1=CN([Si](C)(C)C)C=N1)COP(=O)(O)O2330.4Semi standard non polar33892256
Imidazole acetol-phosphate,2TMS,isomer #5C[Si](C)(C)OC(=CC1=CN([Si](C)(C)C)C=N1)COP(=O)(O)O2267.5Standard non polar33892256
Imidazole acetol-phosphate,2TMS,isomer #5C[Si](C)(C)OC(=CC1=CN([Si](C)(C)C)C=N1)COP(=O)(O)O3249.0Standard polar33892256
Imidazole acetol-phosphate,2TMS,isomer #6C[Si](C)(C)OC(=COP(=O)(O)O)CC1=CN([Si](C)(C)C)C=N12310.0Semi standard non polar33892256
Imidazole acetol-phosphate,2TMS,isomer #6C[Si](C)(C)OC(=COP(=O)(O)O)CC1=CN([Si](C)(C)C)C=N12168.2Standard non polar33892256
Imidazole acetol-phosphate,2TMS,isomer #6C[Si](C)(C)OC(=COP(=O)(O)O)CC1=CN([Si](C)(C)C)C=N13140.5Standard polar33892256
Imidazole acetol-phosphate,3TMS,isomer #1C[Si](C)(C)OC(=CC1=C[NH]C=N1)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2264.1Semi standard non polar33892256
Imidazole acetol-phosphate,3TMS,isomer #1C[Si](C)(C)OC(=CC1=C[NH]C=N1)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2193.4Standard non polar33892256
Imidazole acetol-phosphate,3TMS,isomer #1C[Si](C)(C)OC(=CC1=C[NH]C=N1)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2577.1Standard polar33892256
Imidazole acetol-phosphate,3TMS,isomer #2C[Si](C)(C)OC(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CC1=C[NH]C=N12246.1Semi standard non polar33892256
Imidazole acetol-phosphate,3TMS,isomer #2C[Si](C)(C)OC(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CC1=C[NH]C=N12151.9Standard non polar33892256
Imidazole acetol-phosphate,3TMS,isomer #2C[Si](C)(C)OC(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CC1=C[NH]C=N12420.8Standard polar33892256
Imidazole acetol-phosphate,3TMS,isomer #3C[Si](C)(C)OP(=O)(OCC(=O)CC1=CN([Si](C)(C)C)C=N1)O[Si](C)(C)C2276.2Semi standard non polar33892256
Imidazole acetol-phosphate,3TMS,isomer #3C[Si](C)(C)OP(=O)(OCC(=O)CC1=CN([Si](C)(C)C)C=N1)O[Si](C)(C)C2175.4Standard non polar33892256
Imidazole acetol-phosphate,3TMS,isomer #3C[Si](C)(C)OP(=O)(OCC(=O)CC1=CN([Si](C)(C)C)C=N1)O[Si](C)(C)C2474.9Standard polar33892256
Imidazole acetol-phosphate,3TMS,isomer #4C[Si](C)(C)OC(=CC1=CN([Si](C)(C)C)C=N1)COP(=O)(O)O[Si](C)(C)C2353.3Semi standard non polar33892256
Imidazole acetol-phosphate,3TMS,isomer #4C[Si](C)(C)OC(=CC1=CN([Si](C)(C)C)C=N1)COP(=O)(O)O[Si](C)(C)C2222.0Standard non polar33892256
Imidazole acetol-phosphate,3TMS,isomer #4C[Si](C)(C)OC(=CC1=CN([Si](C)(C)C)C=N1)COP(=O)(O)O[Si](C)(C)C2778.8Standard polar33892256
Imidazole acetol-phosphate,3TMS,isomer #5C[Si](C)(C)OC(=COP(=O)(O)O[Si](C)(C)C)CC1=CN([Si](C)(C)C)C=N12325.1Semi standard non polar33892256
Imidazole acetol-phosphate,3TMS,isomer #5C[Si](C)(C)OC(=COP(=O)(O)O[Si](C)(C)C)CC1=CN([Si](C)(C)C)C=N12175.1Standard non polar33892256
Imidazole acetol-phosphate,3TMS,isomer #5C[Si](C)(C)OC(=COP(=O)(O)O[Si](C)(C)C)CC1=CN([Si](C)(C)C)C=N12744.7Standard polar33892256
Imidazole acetol-phosphate,4TMS,isomer #1C[Si](C)(C)OC(=CC1=CN([Si](C)(C)C)C=N1)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2359.8Semi standard non polar33892256
Imidazole acetol-phosphate,4TMS,isomer #1C[Si](C)(C)OC(=CC1=CN([Si](C)(C)C)C=N1)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2244.0Standard non polar33892256
Imidazole acetol-phosphate,4TMS,isomer #1C[Si](C)(C)OC(=CC1=CN([Si](C)(C)C)C=N1)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2487.5Standard polar33892256
Imidazole acetol-phosphate,4TMS,isomer #2C[Si](C)(C)OC(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CC1=CN([Si](C)(C)C)C=N12336.5Semi standard non polar33892256
Imidazole acetol-phosphate,4TMS,isomer #2C[Si](C)(C)OC(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CC1=CN([Si](C)(C)C)C=N12211.9Standard non polar33892256
Imidazole acetol-phosphate,4TMS,isomer #2C[Si](C)(C)OC(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CC1=CN([Si](C)(C)C)C=N12442.5Standard polar33892256
Imidazole acetol-phosphate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)OCC(=O)CC1=C[NH]C=N12371.9Semi standard non polar33892256
Imidazole acetol-phosphate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)OCC(=O)CC1=C[NH]C=N12273.3Standard non polar33892256
Imidazole acetol-phosphate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)OCC(=O)CC1=C[NH]C=N13115.5Standard polar33892256
Imidazole acetol-phosphate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=CC1=C[NH]C=N1)COP(=O)(O)O2506.7Semi standard non polar33892256
Imidazole acetol-phosphate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=CC1=C[NH]C=N1)COP(=O)(O)O2256.3Standard non polar33892256
Imidazole acetol-phosphate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=CC1=C[NH]C=N1)COP(=O)(O)O3538.2Standard polar33892256
Imidazole acetol-phosphate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=COP(=O)(O)O)CC1=C[NH]C=N12424.2Semi standard non polar33892256
Imidazole acetol-phosphate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=COP(=O)(O)O)CC1=C[NH]C=N12249.0Standard non polar33892256
Imidazole acetol-phosphate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=COP(=O)(O)O)CC1=C[NH]C=N13377.8Standard polar33892256
Imidazole acetol-phosphate,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C=NC(CC(=O)COP(=O)(O)O)=C12480.0Semi standard non polar33892256
Imidazole acetol-phosphate,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C=NC(CC(=O)COP(=O)(O)O)=C12285.2Standard non polar33892256
Imidazole acetol-phosphate,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C=NC(CC(=O)COP(=O)(O)O)=C13447.3Standard polar33892256
Imidazole acetol-phosphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(OCC(=O)CC1=C[NH]C=N1)O[Si](C)(C)C(C)(C)C2612.9Semi standard non polar33892256
Imidazole acetol-phosphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(OCC(=O)CC1=C[NH]C=N1)O[Si](C)(C)C(C)(C)C2504.8Standard non polar33892256
Imidazole acetol-phosphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(OCC(=O)CC1=C[NH]C=N1)O[Si](C)(C)C(C)(C)C2756.7Standard polar33892256
Imidazole acetol-phosphate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=CC1=C[NH]C=N1)COP(=O)(O)O[Si](C)(C)C(C)(C)C2726.5Semi standard non polar33892256
Imidazole acetol-phosphate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=CC1=C[NH]C=N1)COP(=O)(O)O[Si](C)(C)C(C)(C)C2537.5Standard non polar33892256
Imidazole acetol-phosphate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=CC1=C[NH]C=N1)COP(=O)(O)O[Si](C)(C)C(C)(C)C3101.9Standard polar33892256
Imidazole acetol-phosphate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)CC1=C[NH]C=N12652.8Semi standard non polar33892256
Imidazole acetol-phosphate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)CC1=C[NH]C=N12481.5Standard non polar33892256
Imidazole acetol-phosphate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)CC1=C[NH]C=N12985.3Standard polar33892256
Imidazole acetol-phosphate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OP(=O)(O)OCC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C=N12708.1Semi standard non polar33892256
Imidazole acetol-phosphate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OP(=O)(O)OCC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C=N12502.8Standard non polar33892256
Imidazole acetol-phosphate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OP(=O)(O)OCC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C=N12993.4Standard polar33892256
Imidazole acetol-phosphate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=CC1=CN([Si](C)(C)C(C)(C)C)C=N1)COP(=O)(O)O2806.6Semi standard non polar33892256
Imidazole acetol-phosphate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=CC1=CN([Si](C)(C)C(C)(C)C)C=N1)COP(=O)(O)O2650.4Standard non polar33892256
Imidazole acetol-phosphate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=CC1=CN([Si](C)(C)C(C)(C)C)C=N1)COP(=O)(O)O3308.7Standard polar33892256
Imidazole acetol-phosphate,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=COP(=O)(O)O)CC1=CN([Si](C)(C)C(C)(C)C)C=N12824.5Semi standard non polar33892256
Imidazole acetol-phosphate,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=COP(=O)(O)O)CC1=CN([Si](C)(C)C(C)(C)C)C=N12526.6Standard non polar33892256
Imidazole acetol-phosphate,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=COP(=O)(O)O)CC1=CN([Si](C)(C)C(C)(C)C)C=N13232.1Standard polar33892256
Imidazole acetol-phosphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=CC1=C[NH]C=N1)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2917.8Semi standard non polar33892256
Imidazole acetol-phosphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=CC1=C[NH]C=N1)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2765.7Standard non polar33892256
Imidazole acetol-phosphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=CC1=C[NH]C=N1)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2889.0Standard polar33892256
Imidazole acetol-phosphate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC1=C[NH]C=N12862.2Semi standard non polar33892256
Imidazole acetol-phosphate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC1=C[NH]C=N12628.9Standard non polar33892256
Imidazole acetol-phosphate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC1=C[NH]C=N12702.9Standard polar33892256
Imidazole acetol-phosphate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(OCC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)O[Si](C)(C)C(C)(C)C2904.8Semi standard non polar33892256
Imidazole acetol-phosphate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(OCC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)O[Si](C)(C)C(C)(C)C2697.9Standard non polar33892256
Imidazole acetol-phosphate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(OCC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)O[Si](C)(C)C(C)(C)C2744.8Standard polar33892256
Imidazole acetol-phosphate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=CC1=CN([Si](C)(C)C(C)(C)C)C=N1)COP(=O)(O)O[Si](C)(C)C(C)(C)C3001.8Semi standard non polar33892256
Imidazole acetol-phosphate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=CC1=CN([Si](C)(C)C(C)(C)C)C=N1)COP(=O)(O)O[Si](C)(C)C(C)(C)C2815.0Standard non polar33892256
Imidazole acetol-phosphate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=CC1=CN([Si](C)(C)C(C)(C)C)C=N1)COP(=O)(O)O[Si](C)(C)C(C)(C)C2952.0Standard polar33892256
Imidazole acetol-phosphate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)CC1=CN([Si](C)(C)C(C)(C)C)C=N12960.3Semi standard non polar33892256
Imidazole acetol-phosphate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)CC1=CN([Si](C)(C)C(C)(C)C)C=N12685.3Standard non polar33892256
Imidazole acetol-phosphate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)CC1=CN([Si](C)(C)C(C)(C)C)C=N12942.5Standard polar33892256
Imidazole acetol-phosphate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=CC1=CN([Si](C)(C)C(C)(C)C)C=N1)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3186.0Semi standard non polar33892256
Imidazole acetol-phosphate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=CC1=CN([Si](C)(C)C(C)(C)C)C=N1)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2937.2Standard non polar33892256
Imidazole acetol-phosphate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=CC1=CN([Si](C)(C)C(C)(C)C)C=N1)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2800.8Standard polar33892256
Imidazole acetol-phosphate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC1=CN([Si](C)(C)C(C)(C)C)C=N13110.3Semi standard non polar33892256
Imidazole acetol-phosphate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC1=CN([Si](C)(C)C(C)(C)C)C=N12809.6Standard non polar33892256
Imidazole acetol-phosphate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC1=CN([Si](C)(C)C(C)(C)C)C=N12770.5Standard polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028879
KNApSAcK IDC00007308
Chemspider ID770
KEGG Compound IDC01267
BioCyc IDIMIDAZOLE-ACETOL-P
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound792
PDB IDNot Available
ChEBI ID16426
Food Biomarker OntologyNot Available
VMH IDIMACP
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. AMES BN, HORECKER BL: The biosynthesis of histidine: imidazoleacetol phosphate transaminase. J Biol Chem. 1956 May;220(1):113-28. [PubMed:13319331 ]
  2. Albritton WL, Levin AP: Some comparative kinetic data on the enzyme imidazoleacetol phosphate:L-glutamate aminotransferase derived from mutant strains of Salmonella typhimurium. J Biol Chem. 1970 May 25;245(10):2525-8. [PubMed:5445798 ]
  3. AMES BN, MITCHELL HK: The biosynthesis of histidine; imidazoleglycerol phosphate, imidazoleacetol phosphate, and histidinol phosphate. J Biol Chem. 1955 Feb;212(2):687-96. [PubMed:14353870 ]
  4. LEVIN AP, HARTMAN PE: ACTION OF A HISTIDINE ANALOGUE, 1,2,4-TRIAZOLE-3-ALANINE, IN SALMONELLA TYPHIMURIUM. J Bacteriol. 1963 Oct;86:820-8. [PubMed:14066480 ]
  5. Henderson GB, Snell EE: Vitamin B 6 -responsive histidine deficiency in mutants of Salmonella typhimurium. Proc Natl Acad Sci U S A. 1971 Dec;68(12):2903-7. [PubMed:4943547 ]