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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:36:38 UTC

Update Date

2021-09-26 22:59:46 UTC

HMDB ID

HMDB0249121

Secondary Accession Numbers

None

Metabolite Identification

Common Name

beta-D-Glucose 1-phosphate

Description

Hexose 1-phosphate belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit. Based on a literature review a significant number of articles have been published on Hexose 1-phosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Beta-d-glucose 1-phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically beta-D-Glucose 1-phosphate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0249121
     RDKit          3D
beta-D-Glucose 1-phosphate
 29 29  0  0  0  0  0  0  0  0999 V2000
    3.3984    2.2236    0.8012 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    0.7761    0.3654 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.8955   -0.2358    1.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943    0.2958   -0.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485    0.6514   -0.8406 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7864    0.3019   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    1.3168   -0.6751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3773    1.1269   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5139    1.2694    1.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8497    1.0670    1.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030   -0.1184   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125   -0.5027    0.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747   -1.2736   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845   -2.2533    0.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637   -0.9511   -1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012   -2.0230   -0.4939 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521   -0.5742    2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    0.5725   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616    0.1912    0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455    2.0100   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408    0.6069    1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2934    2.3416    1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3790    1.8565    1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368    0.1141   -1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583   -1.3292   -0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614   -1.8040   -1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900   -1.9178    0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085   -0.8736   -2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626   -2.8651   -0.6364 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
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  6  1  0
  3 17  1  0
  4 18  1  0
  6 19  1  0
  8 20  1  0
  9 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


  Mrv1652305221919582D          

 16 16  0  0  0  0            999 V2000
    2.1434    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    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
    1.4289   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 14  2  1  0  0  0  0
 14  6  1  0  0  0  0
 15  6  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249121

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OP(O)(O)=O)C(O)C(O)C1O

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

> <INCHI_KEY>
HXXFSFRBOHSIMQ-UHFFFAOYSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.1358

> <EXACT_MASS>
260.029718526

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.8267070616472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-2.00

> <JCHEM_LOGP>
-3.056105249333333

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2188934582423325

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1553718480897168

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810995814615806

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
46.796299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glucose-1-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249121
     RDKit          3D
beta-D-Glucose 1-phosphate
 29 29  0  0  0  0  0  0  0  0999 V2000
    3.3984    2.2236    0.8012 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    0.7761    0.3654 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.8955   -0.2358    1.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943    0.2958   -0.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485    0.6514   -0.8406 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7864    0.3019   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    1.3168   -0.6751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3773    1.1269   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5139    1.2694    1.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8497    1.0670    1.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030   -0.1184   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125   -0.5027    0.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747   -1.2736   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845   -2.2533    0.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637   -0.9511   -1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012   -2.0230   -0.4939 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521   -0.5742    2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    0.5725   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616    0.1912    0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455    2.0100   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408    0.6069    1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2934    2.3416    1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3790    1.8565    1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368    0.1141   -1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583   -1.3292   -0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614   -1.8040   -1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900   -1.9178    0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085   -0.8736   -2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626   -2.8651   -0.6364 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
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  6  1  0
  3 17  1  0
  4 18  1  0
  6 19  1  0
  8 20  1  0
  9 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                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.334   3.850   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       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.897  -4.414   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.437  -1.746   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   16  P   UNK     0       2.667  -3.080   0.000  0.00  0.00           P+0
CONECT    1    2    7                                                       
CONECT    2    1    3   14                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5   14   15                                                  
CONECT    7    1                                                            
CONECT    8    3                                                            
CONECT    9    4                                                            
CONECT   10    5                                                            
CONECT   11   16                                                            
CONECT   12   16                                                            
CONECT   13   16                                                            
CONECT   14    2    6                                                       
CONECT   15    6   16                                                       
CONECT   16   11   12   13   15                                             
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0249121
HETATM    1  O1  UNL     1       3.398   2.224   0.801  1.00  0.00           O  
HETATM    2  P1  UNL     1       3.209   0.776   0.365  1.00  0.00           P  
HETATM    3  O2  UNL     1       2.895  -0.236   1.670  1.00  0.00           O  
HETATM    4  O3  UNL     1       4.694   0.296  -0.316  1.00  0.00           O  
HETATM    5  O4  UNL     1       2.048   0.651  -0.841  1.00  0.00           O  
HETATM    6  C1  UNL     1       0.786   0.302  -0.326  1.00  0.00           C  
HETATM    7  O5  UNL     1      -0.070   1.317  -0.675  1.00  0.00           O  
HETATM    8  C2  UNL     1      -1.377   1.127  -0.253  1.00  0.00           C  
HETATM    9  C3  UNL     1      -1.514   1.269   1.251  1.00  0.00           C  
HETATM   10  O6  UNL     1      -2.850   1.067   1.593  1.00  0.00           O  
HETATM   11  C4  UNL     1      -2.003  -0.118  -0.775  1.00  0.00           C  
HETATM   12  O7  UNL     1      -3.012  -0.503   0.109  1.00  0.00           O  
HETATM   13  C5  UNL     1      -1.075  -1.274  -0.942  1.00  0.00           C  
HETATM   14  O8  UNL     1      -1.285  -2.253   0.058  1.00  0.00           O  
HETATM   15  C6  UNL     1       0.364  -0.951  -1.026  1.00  0.00           C  
HETATM   16  O9  UNL     1       1.101  -2.023  -0.494  1.00  0.00           O  
HETATM   17  H1  UNL     1       3.752  -0.574   2.031  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.709   0.572  -1.276  1.00  0.00           H  
HETATM   19  H3  UNL     1       0.862   0.191   0.767  1.00  0.00           H  
HETATM   20  H4  UNL     1      -1.945   2.010  -0.676  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.841   0.607   1.811  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.293   2.342   1.482  1.00  0.00           H  
HETATM   23  H7  UNL     1      -3.379   1.857   1.286  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.537   0.114  -1.745  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.458  -1.329  -0.208  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.361  -1.804  -1.890  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.090  -1.918   0.951  1.00  0.00           H  
HETATM   28  H12 UNL     1       0.709  -0.874  -2.097  1.00  0.00           H  
HETATM   29  H13 UNL     1       0.563  -2.865  -0.636  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   15   19
CONECT    7    8
CONECT    8    9   11   20
CONECT    9   10   21   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

HMDB0249121
     RDKit          3D
beta-D-Glucose 1-phosphate
 29 29  0  0  0  0  0  0  0  0999 V2000
    3.3984    2.2236    0.8012 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    0.7761    0.3654 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.8955   -0.2358    1.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943    0.2958   -0.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485    0.6514   -0.8406 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7864    0.3019   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    1.3168   -0.6751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3773    1.1269   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5139    1.2694    1.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8497    1.0670    1.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030   -0.1184   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125   -0.5027    0.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747   -1.2736   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845   -2.2533    0.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637   -0.9511   -1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012   -2.0230   -0.4939 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521   -0.5742    2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    0.5725   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616    0.1912    0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455    2.0100   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408    0.6069    1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2934    2.3416    1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3790    1.8565    1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368    0.1141   -1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583   -1.3292   -0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614   -1.8040   -1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900   -1.9178    0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085   -0.8736   -2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626   -2.8651   -0.6364 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
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  6  1  0
  3 17  1  0
  4 18  1  0
  6 19  1  0
  8 20  1  0
  9 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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Hexose 1-phosphoric acid	Generator
Mannose 1-phosphate	MeSH

Chemical Formula

C₆H₁₃O₉P

Average Molecular Weight

260.1358

Monoisotopic Molecular Weight

260.029718526

IUPAC Name

{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid

Traditional Name

glucose-1-phosphate

CAS Registry Number

Not Available

SMILES

OCC1OC(OP(O)(O)=O)C(O)C(O)C1O

InChI Identifier

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

InChI Key

HXXFSFRBOHSIMQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Monosaccharide phosphates

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

aldohexose phosphate (CHEBI:24588 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2	ALOGPS
logP	-3.1	ChemAxon
logS	-0.91	ALOGPS
pKa (Strongest Acidic)	1.16	ChemAxon
pKa (Strongest Basic)	-3	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	20.83 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	144.365	30932474
DeepCCS	[M-H]-	142.007	30932474
DeepCCS	[M-2H]-	175.86	30932474
DeepCCS	[M+Na]+	151.29	30932474
AllCCS	[M+H]+	156.8	32859911
AllCCS	[M+H-H2O]+	153.2	32859911
AllCCS	[M+NH4]+	160.2	32859911
AllCCS	[M+Na]+	161.2	32859911
AllCCS	[M-H]-	146.2	32859911
AllCCS	[M+Na-2H]-	146.5	32859911
AllCCS	[M+HCOO]-	146.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.5785 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.22 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	449.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	301.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	21.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	188.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	83.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	311.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	235.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	864.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	558.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	46.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	654.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	199.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	338.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	898.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	520.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	466.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
beta-D-Glucose 1-phosphate	OCC1OC(OP(O)(O)=O)C(O)C(O)C1O	3579.4	Standard polar	33892256
beta-D-Glucose 1-phosphate	OCC1OC(OP(O)(O)=O)C(O)C(O)C1O	2335.1	Standard non polar	33892256
beta-D-Glucose 1-phosphate	OCC1OC(OP(O)(O)=O)C(O)C(O)C1O	2194.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
beta-D-Glucose 1-phosphate,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2240.4	Semi standard non polar	33892256
beta-D-Glucose 1-phosphate,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2299.9	Standard non polar	33892256
beta-D-Glucose 1-phosphate,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2554.3	Standard polar	33892256
beta-D-Glucose 1-phosphate,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2236.5	Semi standard non polar	33892256
beta-D-Glucose 1-phosphate,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2367.0	Standard non polar	33892256
beta-D-Glucose 1-phosphate,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2556.3	Standard polar	33892256
beta-D-Glucose 1-phosphate,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2252.4	Semi standard non polar	33892256
beta-D-Glucose 1-phosphate,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2407.7	Standard non polar	33892256
beta-D-Glucose 1-phosphate,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2588.1	Standard polar	33892256
beta-D-Glucose 1-phosphate,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2258.4	Semi standard non polar	33892256
beta-D-Glucose 1-phosphate,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2381.4	Standard non polar	33892256
beta-D-Glucose 1-phosphate,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2552.2	Standard polar	33892256
beta-D-Glucose 1-phosphate,5TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2227.1	Semi standard non polar	33892256
beta-D-Glucose 1-phosphate,5TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2322.1	Standard non polar	33892256
beta-D-Glucose 1-phosphate,5TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2511.3	Standard polar	33892256
beta-D-Glucose 1-phosphate,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2276.1	Semi standard non polar	33892256
beta-D-Glucose 1-phosphate,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2347.4	Standard non polar	33892256
beta-D-Glucose 1-phosphate,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2398.1	Standard polar	33892256
beta-D-Glucose 1-phosphate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3263.6	Semi standard non polar	33892256
beta-D-Glucose 1-phosphate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3214.2	Standard non polar	33892256
beta-D-Glucose 1-phosphate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2980.3	Standard polar	33892256
beta-D-Glucose 1-phosphate,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3229.8	Semi standard non polar	33892256
beta-D-Glucose 1-phosphate,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3245.4	Standard non polar	33892256
beta-D-Glucose 1-phosphate,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	2983.3	Standard polar	33892256
beta-D-Glucose 1-phosphate,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3249.4	Semi standard non polar	33892256
beta-D-Glucose 1-phosphate,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3297.6	Standard non polar	33892256
beta-D-Glucose 1-phosphate,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3009.1	Standard polar	33892256
beta-D-Glucose 1-phosphate,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3242.7	Semi standard non polar	33892256
beta-D-Glucose 1-phosphate,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3254.0	Standard non polar	33892256
beta-D-Glucose 1-phosphate,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2979.4	Standard polar	33892256
beta-D-Glucose 1-phosphate,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3203.2	Semi standard non polar	33892256
beta-D-Glucose 1-phosphate,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3197.7	Standard non polar	33892256
beta-D-Glucose 1-phosphate,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2945.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucose 1-phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9320000000-a09e98e90da0a3c66173	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucose 1-phosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucose 1-phosphate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucose 1-phosphate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucose 1-phosphate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucose 1-phosphate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucose 1-phosphate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucose 1-phosphate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucose 1-phosphate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucose 1-phosphate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucose 1-phosphate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucose 1-phosphate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucose 1-phosphate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucose 1-phosphate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucose 1-phosphate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucose 1-phosphate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucose 1-phosphate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucose 1-phosphate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucose 1-phosphate GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucose 1-phosphate GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucose 1-phosphate GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucose 1-phosphate GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucose 1-phosphate GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucose 1-phosphate GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucose 1-phosphate GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Glucose 1-phosphate 10V, Positive-QTOF	splash10-0002-9240000000-4057005941a73b47e92b	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Glucose 1-phosphate 20V, Positive-QTOF	splash10-0002-9240000000-2b520b8d7520453613e5	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Glucose 1-phosphate 40V, Positive-QTOF	splash10-0002-9100000000-adafd3ed58bf5371e4a1	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Glucose 1-phosphate 10V, Negative-QTOF	splash10-0a6s-9480000000-6d21f499da6e13bbe38d	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Glucose 1-phosphate 20V, Negative-QTOF	splash10-004i-9110000000-68aeffe1ebca2d4d4362	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Glucose 1-phosphate 40V, Negative-QTOF	splash10-004i-9000000000-dfc211275bafe42581ae	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Glucose 1-phosphate 10V, Positive-QTOF	splash10-03di-0290000000-b59137504dd85ff7bcbf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Glucose 1-phosphate 20V, Positive-QTOF	splash10-03dj-5920000000-50b89ef6664d51ebdb62	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Glucose 1-phosphate 40V, Positive-QTOF	splash10-0a4j-9000000000-448e77bbc693c887ac18	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Glucose 1-phosphate 10V, Negative-QTOF	splash10-0a4i-3090000000-69c93c84647ca924108a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Glucose 1-phosphate 20V, Negative-QTOF	splash10-004i-9010000000-0d6df09e6f12d66f281c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Glucose 1-phosphate 40V, Negative-QTOF	splash10-004i-9000000000-f53a8156649b945c2aee	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

453

KEGG Compound ID

C01002

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

466

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

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 beta-D-Glucose 1-phosphate (HMDB0249121)

MOL for HMDB0249121 (beta-D-Glucose 1-phosphate)

3D MOL for HMDB0249121 (beta-D-Glucose 1-phosphate)

3D SDF for HMDB0249121 (beta-D-Glucose 1-phosphate)

3D-SDF for HMDB0249121 (beta-D-Glucose 1-phosphate)

PDB for HMDB0249121 (beta-D-Glucose 1-phosphate)

3D PDB for HMDB0249121 (beta-D-Glucose 1-phosphate)

SMILES for HMDB0249121 (beta-D-Glucose 1-phosphate)

INCHI for HMDB0249121 (beta-D-Glucose 1-phosphate)

Structure for HMDB0249121 (beta-D-Glucose 1-phosphate)

3D Structure for HMDB0249121 (beta-D-Glucose 1-phosphate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra