MiMeDB: Showing metabocard for D-hexose 6-phosphate (MMDBc0054437)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:12:12 UTC

Update Date

2024-04-30 20:53:00 UTC

Metabolite ID

MMDBc0054437

Metabolite Identification

Common Name

D-hexose 6-phosphate

Description

[(2R,3R,4S,5S)-3,4,5,6-Tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate, also known as mannose-6-phosphate disodium salt or D-hexose 6-phosphoric acid, belongs to the class of organic compounds known as hexose phosphates. These are carbohydrate derivatives containing a hexose substituted by one or more phosphate groups. [(2R,3R,4S,5S)-3,4,5,6-Tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate exists in all living organisms, ranging from bacteria to humans. Based on a literature review very few articles have been published on [(2R,3R,4S,5S)-3,4,5,6-Tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate.

Structure

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

HMDB0248206
     RDKit          3D
alpha-D-Mannose-6-phosphate
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.8513   -0.8531    0.6158 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821   -0.2320   -0.1007 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.3975    1.3249    0.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0239   -0.1772   -1.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971   -1.1422    0.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766   -0.8903   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2482    0.0951   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182    0.5943   -1.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    0.9585   -1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510    0.2219   -2.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760    0.7850    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613    0.8536    0.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122   -0.6102    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582   -1.5739   -0.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260   -0.6071    0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054   -0.0142    2.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1553    1.9191   -0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0035   -0.0427   -1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277   -1.7906   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074   -0.4163   -1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    0.9118    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209    2.0318   -1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534   -0.5941   -2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322    1.5488    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129    1.6155   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5147   -0.7692    1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831   -2.0155    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106   -1.6729    1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5266    0.5412    2.1878 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
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  7  1  0
  3 17  1  0
  4 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
M  END

Structure #1
  Mrv0541 02241206082D          

 16 16  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    1.4289    3.3000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054437

> <DATABASE_NAME>
MIME

> <SMILES>
OC1OC(COP(O)(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)

> <INCHI_KEY>
NBSCHQHZLSJFNQ-UHFFFAOYSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.1358

> <EXACT_MASS>
260.029718526

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
21.015715615476438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]phosphonic acid

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-3.056105249333333

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248752256962443

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.222936327751123

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64935696086094

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
46.796299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glucose 6-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248206
     RDKit          3D
alpha-D-Mannose-6-phosphate
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.8513   -0.8531    0.6158 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821   -0.2320   -0.1007 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.3975    1.3249    0.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0239   -0.1772   -1.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971   -1.1422    0.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766   -0.8903   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2482    0.0951   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182    0.5943   -1.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    0.9585   -1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510    0.2219   -2.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760    0.7850    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613    0.8536    0.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122   -0.6102    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582   -1.5739   -0.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260   -0.6071    0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054   -0.0142    2.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1553    1.9191   -0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0035   -0.0427   -1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277   -1.7906   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074   -0.4163   -1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    0.9118    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209    2.0318   -1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534   -0.5941   -2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322    1.5488    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129    1.6155   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5147   -0.7692    1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831   -2.0155    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106   -1.6729    1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5266    0.5412    2.1878 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
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  7  1  0
  3 17  1  0
  4 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.667   7.700   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.207   6.160   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.127   6.160   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   16  P   UNK     0       2.667   6.160   0.000  0.00  0.00           P+0
CONECT    1    2   14                                                       
CONECT    2    1    3   15                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5   10   15                                                  
CONECT    7    3                                                            
CONECT    8    4                                                            
CONECT    9    5                                                            
CONECT   10    6                                                            
CONECT   11   16                                                            
CONECT   12   16                                                            
CONECT   13   16                                                            
CONECT   14    1   16                                                       
CONECT   15    2    6                                                       
CONECT   16   11   12   13   14                                             
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0248206
HETATM    1  O1  UNL     1       4.851  -0.853   0.616  1.00  0.00           O  
HETATM    2  P1  UNL     1       3.682  -0.232  -0.101  1.00  0.00           P  
HETATM    3  O2  UNL     1       3.398   1.325   0.502  1.00  0.00           O  
HETATM    4  O3  UNL     1       4.024  -0.177  -1.757  1.00  0.00           O  
HETATM    5  O4  UNL     1       2.297  -1.142   0.230  1.00  0.00           O  
HETATM    6  C1  UNL     1       1.277  -0.890  -0.661  1.00  0.00           C  
HETATM    7  C2  UNL     1       0.248   0.095  -0.112  1.00  0.00           C  
HETATM    8  O5  UNL     1      -0.418   0.594  -1.172  1.00  0.00           O  
HETATM    9  C3  UNL     1      -1.709   0.958  -1.067  1.00  0.00           C  
HETATM   10  O6  UNL     1      -2.451   0.222  -2.006  1.00  0.00           O  
HETATM   11  C4  UNL     1      -2.376   0.785   0.253  1.00  0.00           C  
HETATM   12  O7  UNL     1      -3.761   0.854   0.039  1.00  0.00           O  
HETATM   13  C5  UNL     1      -2.012  -0.610   0.741  1.00  0.00           C  
HETATM   14  O8  UNL     1      -2.458  -1.574  -0.139  1.00  0.00           O  
HETATM   15  C6  UNL     1      -0.526  -0.607   0.942  1.00  0.00           C  
HETATM   16  O9  UNL     1      -0.305  -0.014   2.197  1.00  0.00           O  
HETATM   17  H1  UNL     1       3.155   1.919  -0.263  1.00  0.00           H  
HETATM   18  H2  UNL     1       5.004  -0.043  -1.844  1.00  0.00           H  
HETATM   19  H3  UNL     1       0.728  -1.791  -0.990  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.707  -0.416  -1.566  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.848   0.912   0.363  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.821   2.032  -1.364  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.953  -0.594  -2.301  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.032   1.549   0.959  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.913   1.616  -0.590  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.515  -0.769   1.723  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.283  -2.015   0.214  1.00  0.00           H  
HETATM   28  H12 UNL     1      -0.211  -1.673   1.078  1.00  0.00           H  
HETATM   29  H13 UNL     1       0.527   0.541   2.188  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   17
CONECT    4   18
CONECT    5    6
CONECT    6    7   19   20
CONECT    7    8   15   21
CONECT    8    9
CONECT    9   10   11   22
CONECT   10   23
CONECT   11   12   13   24
CONECT   12   25
CONECT   13   14   15   26
CONECT   14   27
CONECT   15   16   28
CONECT   16   29
END

HMDB0248206
     RDKit          3D
alpha-D-Mannose-6-phosphate
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.8513   -0.8531    0.6158 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821   -0.2320   -0.1007 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.3975    1.3249    0.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0239   -0.1772   -1.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971   -1.1422    0.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766   -0.8903   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2482    0.0951   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182    0.5943   -1.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    0.9585   -1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510    0.2219   -2.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760    0.7850    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613    0.8536    0.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122   -0.6102    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582   -1.5739   -0.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260   -0.6071    0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054   -0.0142    2.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1553    1.9191   -0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0035   -0.0427   -1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277   -1.7906   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074   -0.4163   -1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    0.9118    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209    2.0318   -1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534   -0.5941   -2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322    1.5488    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129    1.6155   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5147   -0.7692    1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831   -2.0155    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106   -1.6729    1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5266    0.5412    2.1878 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
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  7  1  0
  3 17  1  0
  4 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
M  END

Synonyms

Value	Source
[(2R,3R,4S,5S)-3,4,5,6-Tetrahydroxyoxan-2-yl]methyl dihydrogen phosphoric acid	Generator
D-Hexose 6-phosphoric acid	HMDB
Mannose-6-phosphate disodium salt	HMDB
Mannose-6-phosphate sodium salt, (D)-isomer	HMDB
Mannose-6-phosphate	HMDB
Mannose-6-phosphate dilithium salt	HMDB

Molecular Formula

C₆H₁₃O₉P

Average Mass

260.1358

Monoisotopic Mass

260.029718526

IUPAC Name

[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]phosphonic acid

Traditional Name

glucose 6-phosphate

CAS Registry Number

Not Available

SMILES

OC1OC(COP(O)(O)=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)

InChI Key

NBSCHQHZLSJFNQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexose phosphates. These are carbohydrate derivatives containing a hexose substituted by one or more phosphate groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Hexose phosphates

Alternative Parents

Substituents

Hexose phosphate
Monosaccharide phosphate
Monoalkyl phosphate
Organic phosphoric acid derivative
Alkyl phosphate
Oxane
Phosphoric acid ester
Hemiacetal
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Alcohol
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	31.4 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-3.1	ChemAxon
logS	-0.92	ALOGPS
pKa (Strongest Acidic)	1.22	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	46.8 m³·mol⁻¹	ChemAxon
Polarizability	21.02 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-9860000000-5a897b0466ab43b82f47	2021-09-24	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_13) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_14) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_3) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_4) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_5) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_6) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_8) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_9) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_11) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_8) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1490000000-3abaa4b97c0e3c89d771	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ot-5940000000-c1397860984de0d7659b	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6t-9800000000-494c8c7c77e12a86945a	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a6r-6190000000-c2775543145bacf9fc09	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-fcfb337ab55b5f0d1ff6	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-436d3592bb5f1d047020	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a6s-9060000000-b446300429049a22bea4	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-d5aaca13a836cb9f1725	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dm-0970000000-40dbaf3d3c72cf65bf47	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ot-7900000000-00bc03290b6c0bfb7f84	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000t-9000000000-7a6ff6606f1dbc2f0ae4	2021-10-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-10-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-10-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-10-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-10-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-10-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-10-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-10-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-10-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-10-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-10-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-10-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-10-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-10-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-10-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-10-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-10-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-10-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-10-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-10-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-10-13	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	8	Human feces

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0246205

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

203

KEGG Compound ID

C02965

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

208

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for D-hexose 6-phosphate (MMDBc0054437)

MOL for #<Metabolite:0x00007fdb581773a8>

3D MOL for #<Metabolite:0x00007fdb581773a8>

3D SDF for #<Metabolite:0x00007fdb581773a8>

3D-SDF for #<Metabolite:0x00007fdb581773a8>

PDB for #<Metabolite:0x00007fdb581773a8>

3D PDB for #<Metabolite:0x00007fdb581773a8>

SMILES for #<Metabolite:0x00007fdb581773a8>

INCHI for #<Metabolite:0x00007fdb581773a8>

Structure for #<Metabolite:0x00007fdb581773a8>

3D Structure for #<Metabolite:0x00007fdb581773a8>