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Showing metabocard for 2-C-methyl-D-erythritol-4-phosphate (HMDB0304061)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 06:49:24 UTC
Update Date2021-09-24 06:49:25 UTC
HMDB IDHMDB0304061
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-C-methyl-D-erythritol-4-phosphate
Description2-c-methyl-d-erythritol-4-phosphate is a member of the class of compounds known as monoalkyl phosphates. Monoalkyl phosphates are organic compounds containing a phosphate group that is linked to exactly one alkyl chain. 2-c-methyl-d-erythritol-4-phosphate is soluble (in water) and a moderately acidic compound (based on its pKa). 2-c-methyl-d-erythritol-4-phosphate can be found in a number of food items such as tea, narrowleaf cattail, chickpea, and rocket salad (sspecies), which makes 2-c-methyl-d-erythritol-4-phosphate a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304061 (2-C-methyl-D-erythritol-4-phosphate)


  Mrv1652303082006162D          

 14 13  0  0  0  0            999 V2000
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  6  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  4  7  1  6  0  0  0
  5  8  1  6  0  0  0
 12  2  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
  4 14  1  6  0  0  0
M  END
Download

3D MOL for HMDB0304061 (2-C-methyl-D-erythritol-4-phosphate)

HMDB0304061
     RDKit          3D
2-C-methyl-D-erythritol-4-phosphate
 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.4682   -0.4250    1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276    0.2544    0.0695 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4503    1.6353    0.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014    0.0679   -1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4684    0.2819   -1.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800   -0.3806    0.2420 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1555   -0.2736    1.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9162    0.2912   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0761   -0.4616   -0.2903 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3974    0.4958    0.0953 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.2163    1.9400   -0.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7334   -0.1823   -0.7123 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486    0.4915    1.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3778   -0.8258    0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152    0.3293    1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9910   -1.3107    1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8772    2.1570   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125   -0.9527   -1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689    0.7897   -2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7771    0.8461   -0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260   -1.4336   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703    0.7072    1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    1.3558   -0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267    0.1923   -1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781   -0.0085   -1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8724   -0.4463    2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  1
  2  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  6
  7 22  1  0
  8 23  1  0
  8 24  1  0
 12 25  1  0
 13 26  1  0
M  END
Download

3D SDF for HMDB0304061 (2-C-methyl-D-erythritol-4-phosphate)


  Mrv1652303082006162D          

 14 13  0  0  0  0            999 V2000
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  6  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  4  7  1  6  0  0  0
  5  8  1  6  0  0  0
 12  2  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
  4 14  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0304061

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](O)(COP(O)(O)=O)[C@@](C)(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/t4-,5+/m1/s1

> <INCHI_KEY>
XMWHRVNVKDKBRG-UHNVWZDZSA-N

> <FORMULA>
C5H13O7P

> <MOLECULAR_WEIGHT>
216.1263

> <EXACT_MASS>
216.039889282

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.05627192611589

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S)-2,3,4-trihydroxy-3-methylbutoxy]phosphonic acid

> <ALOGPS_LOGP>
-1.79

> <JCHEM_LOGP>
-2.3123383276666667

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.510906150689155

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4850845686162182

> <JCHEM_PKA_STRONGEST_BASIC>
-3.10472195433662

> <JCHEM_POLAR_SURFACE_AREA>
127.45

> <JCHEM_REFRACTIVITY>
41.9897

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-2,3,4-trihydroxy-3-methylbutoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304061 (2-C-methyl-D-erythritol-4-phosphate)

HMDB0304061
     RDKit          3D
2-C-methyl-D-erythritol-4-phosphate
 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.4682   -0.4250    1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276    0.2544    0.0695 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4503    1.6353    0.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014    0.0679   -1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4684    0.2819   -1.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800   -0.3806    0.2420 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1555   -0.2736    1.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9162    0.2912   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0761   -0.4616   -0.2903 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3974    0.4958    0.0953 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.2163    1.9400   -0.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7334   -0.1823   -0.7123 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486    0.4915    1.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3778   -0.8258    0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152    0.3293    1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9910   -1.3107    1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8772    2.1570   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125   -0.9527   -1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689    0.7897   -2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7771    0.8461   -0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260   -1.4336   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703    0.7072    1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    1.3558   -0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267    0.1923   -1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781   -0.0085   -1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8724   -0.4463    2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  1
  2  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  6
  7 22  1  0
  8 23  1  0
  8 24  1  0
 12 25  1  0
 13 26  1  0
M  END
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PDB for HMDB0304061 (2-C-methyl-D-erythritol-4-phosphate)

HEADER    PROTEIN                                 08-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-MAR-20         0                                  
HETATM    1  C   UNK     0       3.286  -3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.930  -4.001   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.620   0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       5.954  -1.897   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   14  H   UNK     0       3.080  -2.667   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2    4   12                                                       
CONECT    3    5    6                                                       
CONECT    4    2    5    7   14                                             
CONECT    5    1    3    4    8                                             
CONECT    6    3                                                            
CONECT    7    4                                                            
CONECT    8    5                                                            
CONECT    9   13                                                            
CONECT   10   13                                                            
CONECT   11   13                                                            
CONECT   12    2   13                                                       
CONECT   13    9   10   11   12                                             
CONECT   14    4                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0304061 (2-C-methyl-D-erythritol-4-phosphate)

COMPND    HMDB0304061
HETATM    1  C1  UNL     1      -2.468  -0.425   1.050  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.528   0.254   0.070  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.450   1.635   0.303  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.101   0.068  -1.308  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.468   0.282  -1.300  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.180  -0.381   0.242  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.156  -0.274   1.600  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.916   0.291  -0.534  1.00  0.00           C  
HETATM    9  O4  UNL     1       2.076  -0.462  -0.290  1.00  0.00           O  
HETATM   10  P1  UNL     1       3.397   0.496   0.095  1.00  0.00           P  
HETATM   11  O5  UNL     1       3.216   1.940  -0.311  1.00  0.00           O  
HETATM   12  O6  UNL     1       4.733  -0.182  -0.712  1.00  0.00           O  
HETATM   13  O7  UNL     1       3.749   0.492   1.747  1.00  0.00           O  
HETATM   14  H1  UNL     1      -3.378  -0.826   0.551  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.715   0.329   1.835  1.00  0.00           H  
HETATM   16  H3  UNL     1      -1.991  -1.311   1.539  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.877   2.157  -0.419  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.912  -0.953  -1.673  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.669   0.790  -2.044  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.777   0.846  -0.543  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.226  -1.434  -0.095  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.270   0.707   1.759  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.051   1.356  -0.300  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.727   0.192  -1.629  1.00  0.00           H  
HETATM   25  H12 UNL     1       4.578  -0.009  -1.669  1.00  0.00           H  
HETATM   26  H13 UNL     1       3.872  -0.446   2.037  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4    6
CONECT    3   17
CONECT    4    5   18   19
CONECT    5   20
CONECT    6    7    8   21
CONECT    7   22
CONECT    8    9   23   24
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   25
CONECT   13   26
END
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SMILES for HMDB0304061 (2-C-methyl-D-erythritol-4-phosphate)

[H][C@@](O)(COP(O)(O)=O)[C@@](C)(O)CO
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INCHI for HMDB0304061 (2-C-methyl-D-erythritol-4-phosphate)

InChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/t4-,5+/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-C-Methyl-D-erythritol 4-phosphoric acidGenerator
2-C-Methyl-D-erythritol 4-phosphateChEBI
2-c-Methyl-D-erythritol-4-phosphoric acidGenerator
2-C-Methylerythritol 4-phosphateMeSH
Methyl-erythritol-4-phosphateMeSH
2-C-Methyl-D-erythritol-4-phosphateMeSH
Chemical FormulaC5H13O7P
Average Molecular Weight216.1263
Monoisotopic Molecular Weight216.039889282
IUPAC Name[(2R,3S)-2,3,4-trihydroxy-3-methylbutoxy]phosphonic acid
Traditional Name(2R,3S)-2,3,4-trihydroxy-3-methylbutoxyphosphonic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COP(O)(O)=O)[C@@](C)(O)CO
InChI Identifier
InChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/t4-,5+/m1/s1
InChI KeyXMWHRVNVKDKBRG-UHNVWZDZSA-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
  • Tertiary alcohol
  • Secondary alcohol
  • Polyol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
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-1.8ALOGPS
logP-2.3ChemAxon
logS-0.84ALOGPS
pKa (Strongest Acidic)1.49ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area127.45 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity41.99 m³·mol⁻¹ChemAxon
Polarizability18.06 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+146.87732859911
AllCCS[M+H-H2O]+143.32432859911
AllCCS[M+Na]+151.12732859911
AllCCS[M+NH4]+150.17832859911
AllCCS[M-H]-140.0232859911
AllCCS[M+Na-2H]-141.44532859911
AllCCS[M+HCOO]-143.0832859911
DeepCCS[M+H]+140.87530932474
DeepCCS[M-H]-138.86930932474
DeepCCS[M-2H]-172.45330932474
DeepCCS[M+Na]+146.78730932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-C-methyl-D-erythritol-4-phosphate,4TMS,isomer #1C[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C1999.4Semi standard non polar33892256
2-C-methyl-D-erythritol-4-phosphate,4TMS,isomer #1C[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C1916.1Standard non polar33892256
2-C-methyl-D-erythritol-4-phosphate,4TMS,isomer #1C[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C2156.4Standard polar33892256
2-C-methyl-D-erythritol-4-phosphate,4TMS,isomer #2C[C@@](CO)(O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2000.4Semi standard non polar33892256
2-C-methyl-D-erythritol-4-phosphate,4TMS,isomer #2C[C@@](CO)(O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C1929.1Standard non polar33892256
2-C-methyl-D-erythritol-4-phosphate,4TMS,isomer #2C[C@@](CO)(O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2079.5Standard polar33892256
2-C-methyl-D-erythritol-4-phosphate,4TMS,isomer #3C[C@](O)(CO[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C1961.6Semi standard non polar33892256
2-C-methyl-D-erythritol-4-phosphate,4TMS,isomer #3C[C@](O)(CO[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C1918.4Standard non polar33892256
2-C-methyl-D-erythritol-4-phosphate,4TMS,isomer #3C[C@](O)(CO[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2032.2Standard polar33892256
2-C-methyl-D-erythritol-4-phosphate,4TMS,isomer #4C[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1996.3Semi standard non polar33892256
2-C-methyl-D-erythritol-4-phosphate,4TMS,isomer #4C[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1938.0Standard non polar33892256
2-C-methyl-D-erythritol-4-phosphate,4TMS,isomer #4C[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2098.0Standard polar33892256
2-C-methyl-D-erythritol-4-phosphate,5TMS,isomer #1C[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2047.9Semi standard non polar33892256
2-C-methyl-D-erythritol-4-phosphate,5TMS,isomer #1C[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C1983.5Standard non polar33892256
2-C-methyl-D-erythritol-4-phosphate,5TMS,isomer #1C[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C1983.0Standard polar33892256
2-C-methyl-D-erythritol-4-phosphate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@](C)(O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2832.6Semi standard non polar33892256
2-C-methyl-D-erythritol-4-phosphate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@](C)(O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2640.5Standard non polar33892256
2-C-methyl-D-erythritol-4-phosphate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@](C)(O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2518.6Standard polar33892256
2-C-methyl-D-erythritol-4-phosphate,4TBDMS,isomer #2CC(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@](C)(CO)O[Si](C)(C)C(C)(C)C2813.9Semi standard non polar33892256
2-C-methyl-D-erythritol-4-phosphate,4TBDMS,isomer #2CC(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@](C)(CO)O[Si](C)(C)C(C)(C)C2605.5Standard non polar33892256
2-C-methyl-D-erythritol-4-phosphate,4TBDMS,isomer #2CC(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@](C)(CO)O[Si](C)(C)C(C)(C)C2465.2Standard polar33892256
2-C-methyl-D-erythritol-4-phosphate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@](C)(O)[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)C2796.3Semi standard non polar33892256
2-C-methyl-D-erythritol-4-phosphate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@](C)(O)[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)C2604.9Standard non polar33892256
2-C-methyl-D-erythritol-4-phosphate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@](C)(O)[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)C2446.7Standard polar33892256
2-C-methyl-D-erythritol-4-phosphate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2798.3Semi standard non polar33892256
2-C-methyl-D-erythritol-4-phosphate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2615.6Standard non polar33892256
2-C-methyl-D-erythritol-4-phosphate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2495.2Standard polar33892256
2-C-methyl-D-erythritol-4-phosphate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@](C)(O[Si](C)(C)C(C)(C)C)[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)C3031.5Semi standard non polar33892256
2-C-methyl-D-erythritol-4-phosphate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@](C)(O[Si](C)(C)C(C)(C)C)[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)C2807.8Standard non polar33892256
2-C-methyl-D-erythritol-4-phosphate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@](C)(O[Si](C)(C)C(C)(C)C)[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)C2486.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-C-methyl-D-erythritol-4-phosphate GC-MS (TMS_3_7) - 70eV, PositiveNot Available2022-08-08Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-C-methyl-D-erythritol-4-phosphate 10V, Positive-QTOFsplash10-014j-3950000000-1d3d7ab5a11565ddd6132019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-C-methyl-D-erythritol-4-phosphate 20V, Positive-QTOFsplash10-054n-9700000000-b38733828a0ebef136852019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-C-methyl-D-erythritol-4-phosphate 40V, Positive-QTOFsplash10-0zi9-9400000000-6f5d3f2a4ec3347afbb72019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-C-methyl-D-erythritol-4-phosphate 10V, Negative-QTOFsplash10-00or-9240000000-15add4dd9e736b3bd00e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-C-methyl-D-erythritol-4-phosphate 20V, Negative-QTOFsplash10-004i-9000000000-22438c440de4718d58c12019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-C-methyl-D-erythritol-4-phosphate 40V, Negative-QTOFsplash10-004i-9000000000-fe4178f11c993c211bc42019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-C-methyl-D-erythritol-4-phosphate 10V, Positive-QTOFsplash10-00kb-6920000000-cb905304cc38fd27c7602021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-C-methyl-D-erythritol-4-phosphate 20V, Positive-QTOFsplash10-0002-9000000000-9c18a62b53d2d4f20ad02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-C-methyl-D-erythritol-4-phosphate 40V, Positive-QTOFsplash10-0002-9000000000-78c90d1fc2965cc5840f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-C-methyl-D-erythritol-4-phosphate 10V, Negative-QTOFsplash10-014i-0090000000-2ea4371eeb78268c1d5b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-C-methyl-D-erythritol-4-phosphate 20V, Negative-QTOFsplash10-004j-9000000000-607fccefe40f8416e5162021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-C-methyl-D-erythritol-4-phosphate 40V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-10-21Wishart LabView Spectrum
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 IDFDB030325
KNApSAcK IDC00007297
Chemspider ID391470
KEGG Compound IDC11434
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound443198
PDB IDNot Available
ChEBI ID17764
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 ReferencesNot Available