MiMeDB: Showing metabocard for Œ≤-D-glucose 6-phosphate (MMDBc0032129)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 02:03:36 UTC

Update Date

2022-08-31 18:30:45 UTC

Metabolite ID

MMDBc0032129

Metabolite Identification

Common Name

Œ≤-D-glucose 6-phosphate

Description

beta-D-Glucose 6 phosphate (b-G6P) is the beta-anomer of glucose-6-phosphate. There are two anomers of glucose 6 phosphate, the alpha anomer and the beta anomer. Specifically, beta-D-Glucose 6-phosphate is glucose sugar phosphorylated on carbon 6. It is a very common metabolite in cells as the vast majority of glucose entering a cell will become phosphorylated in this way. The primary reason for the immediate phosphorylation of glucose is to prevent diffusion out of the cell. The phosphorylation adds a charged phosphate group so the glucose 6-phosphate cannot easily cross the cell membrane. b-G6P is involved in the glycolysis, gluconeogenesis, pentose phosphate, and glycogen and sucrose metabolic pathways [Kegg ID: C01172]. Beta-D-Glucose 6 phosphate can be generated through beta-D-fructose phosphate or alpha-D-glucose 6 phosphate (via glucose-6-phosphate isomerase) or beta-D glucose (via hexokinase). It can then be sent off to the pentose phosphate pathway which generates the useful cofactor NADPH as well as ribulose 5-phosphate, a carbon source for the synthesis of other molecules. Alternately if the cell needs energy or carbon skeletons for synthesis then glucose 6-phosphate is targeted for glycolysis. A third route is to have glucose 6 phosphate stored or converted to glycogen.

Structure

MOL SDF PDB SMILES InChI

  Mrv0541 03261516562D          

 16 16  0  0  0  0            999 V2000
   -0.3557    1.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702    0.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -0.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587   -0.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587    0.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557   -1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731   -0.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732    1.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846   -0.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    1.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991    0.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136    1.1249    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281    1.6218    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7341    1.6854    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6931    0.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
M  CHG  2  14  -1  15  -1
M  END
> <DATABASE_ID>
MMDBc0032129

> <DATABASE_NAME>
MIME

> <SMILES>
OC1OC(COP([O-])([O-])=C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H13O8P/c1-16(12,13)14-2-3-4(8)5(9)6(10)7(11)15-3/h3-11H,1-2H2/q-2

> <INCHI_KEY>
LCUFYJQRCBMIBL-UHFFFAOYSA-N

> <FORMULA>
C7H13O8P

> <MOLECULAR_WEIGHT>
256.148

> <EXACT_MASS>
256.035901536

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.62101001679136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-2.7124000000000006

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.70080738087887

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8749571667360723

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6492886014093058

> <JCHEM_POLAR_SURFACE_AREA>
145.5

> <JCHEM_REFRACTIVITY>
47.782700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylidene(3,4,5,6-tetrahydroxyoxan-2-yl)methoxyphosphonite

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAR-15         0                                  
HETATM    1  O   UNK     0      -0.664   2.100   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.998   1.330   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.998  -0.210   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.664  -0.980   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.670  -0.210   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.670   1.330   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.664  -2.520   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.003  -0.980   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.003   2.100   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -3.331  -0.980   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.331   2.100   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.665   1.330   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0      -5.999   2.100   0.000  0.00  0.00           P+0
HETATM   14  O   UNK     0      -7.332   3.027   0.000  0.00  0.00           O-1
HETATM   15  O   UNK     0      -5.104   3.146   0.000  0.00  0.00           O-1
HETATM   16  C   UNK     0      -6.894   0.714   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    3   11    1                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    9    1                                                  
CONECT    7    4                                                            
CONECT    8    5                                                            
CONECT    9    6                                                            
CONECT   10    3                                                            
CONECT   11    2   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   16   15   14                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

Synonyms

Value	Source
Β-D-glucose 6-phosphoric acid	Generator

Molecular Formula

C₇H₁₃O₈P

Average Mass

256.148

Monoisotopic Mass

256.035901536

IUPAC Name

methylidene[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]phosphonite

Traditional Name

methylidene(3,4,5,6-tetrahydroxyoxan-2-yl)methoxyphosphonite

CAS Registry Number

Not Available

SMILES

OC1OC(COP([O-])([O-])=C)C(O)C(O)C1O

InChI Identifier

InChI=1S/C7H13O8P/c1-16(12,13)14-2-3-4(8)5(9)6(10)7(11)15-3/h3-11H,1-2H2/q-2

InChI Key

LCUFYJQRCBMIBL-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Physical Properties

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0590000000-8be4fd6e2015787900a7	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-1950000000-0da02b02cb0aeacd5b2f	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6t-4900000000-37a77f94d1705d6cfafd	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052f-1090000000-d47570a0343222e9f173	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056u-7190000000-c254b1bc49319592fdca	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9100000000-293ecb2780d9e5fd3422	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Human Proteins and Enzymes

Human Pathways

Metabolic Reactions

Health Effects and Bioactivity

Microbial Sources

Exposure Sources

Host Biospecimen and Location

External Links

References

Showing metabocard for Œ≤-D-glucose 6-phosphate (MMDBc0032129)

MOL for #<Metabolite:0x00007fd5d8e30fe8>

3D MOL for #<Metabolite:0x00007fd5d8e30fe8>

3D SDF for #<Metabolite:0x00007fd5d8e30fe8>

3D-SDF for #<Metabolite:0x00007fd5d8e30fe8>

PDB for #<Metabolite:0x00007fd5d8e30fe8>

3D PDB for #<Metabolite:0x00007fd5d8e30fe8>

SMILES for #<Metabolite:0x00007fd5d8e30fe8>

INCHI for #<Metabolite:0x00007fd5d8e30fe8>

Structure for #<Metabolite:0x00007fd5d8e30fe8>

3D Structure for #<Metabolite:0x00007fd5d8e30fe8>