MiMeDB: Showing metabocard for Œ±-D-glucose 6-phosphate (MMDBc0032130)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 02:03:38 UTC

Update Date

2022-08-31 18:30:46 UTC

Metabolite ID

MMDBc0032130

Metabolite Identification

Common Name

Œ±-D-glucose 6-phosphate

Description

Glucose 6 phosphate (alpha-D-glucose 6 phosphate or G6P) is the alpha-anomer of glucose-6-phosphate. There are two anomers of glucose 6 phosphate, the alpha anomer and the beta anomer. Glucose 6 phosphate is an ester of glucose with phosphoric acid. Glucose-6-phosphate is a phosphorylated glucose molecule on carbon 6. G6P can travel down two metabolic pathways, glycolysis and the pentose phosphate pathway. It costs the cell 1 ATP to store the 1 glucose molecule and virtually no energy to remove it from storage. It is important to note that glucose-6-phosphate is an allosteric activator of glycogen synthase. On the other hand, glycogen synthase is inhibited when it is phosphorylated by protein kinase during times of high stress. -- Wikipedia.

Structure

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

  Mrv0541 03261516282D          

 16 16  0  0  0  0            999 V2000
   -0.0837    0.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7982    0.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7982   -0.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837   -0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307   -0.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307    0.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126    0.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452    0.7971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126   -0.8530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837   -1.6779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452   -0.8530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2271    0.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9416    0.7971    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5972    0.7990    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9416   -0.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9525    1.6002    0.0000 O   0  5  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  7  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  6  8  1  0  0  0  0
  5 11  1  0  0  0  0
  4 10  1  0  0  0  0
  3  9  1  0  0  0  0
M  CHG  2  14  -1  16  -1
M  END
> <DATABASE_ID>
MMDBc0032130

> <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)/p-2

> <INCHI_KEY>
NBSCHQHZLSJFNQ-UHFFFAOYSA-L

> <FORMULA>
C6H11O9P

> <MOLECULAR_WEIGHT>
258.12

> <EXACT_MASS>
258.015166092

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.491973365620915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,4,5,6-tetrahydroxyoxan-2-yl)methyl phosphate

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-3.056105249333333

> <ALOGPS_LOGS>
-0.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248752256962445

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.222936327751123

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64935696086094

> <JCHEM_POLAR_SURFACE_AREA>
162.57000000000002

> <JCHEM_REFRACTIVITY>
44.5529

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5,6-tetrahydroxyoxan-2-yl)methyl phosphate

> <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      -0.156   1.488   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.490   0.718   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.490  -0.822   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.156  -1.592   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.177  -0.822   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.177   0.718   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.824   1.488   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.511   1.488   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.824  -1.592   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.156  -3.132   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.511  -1.592   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -4.157   0.718   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0      -5.491   1.488   0.000  0.00  0.00           P+0
HETATM   14  O   UNK     0      -6.715   1.491   0.000  0.00  0.00           O-1
HETATM   15  O   UNK     0      -5.491  -0.052   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -5.511   2.987   0.000  0.00  0.00           O-1
CONECT    1    2    6                                                       
CONECT    2    3    7    1                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    1    8                                                  
CONECT    7    2   12                                                       
CONECT    8    6                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11    5                                                            
CONECT   12    7   13                                                       
CONECT   13   12   16   14   15                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0304534
HETATM    1  O1  UNL     1      -4.167   1.251  -0.192  1.00  0.00           O  
HETATM    2  P1  UNL     1      -4.001  -0.173   0.294  1.00  0.00           P  
HETATM    3  O2  UNL     1      -4.045  -1.247  -1.025  1.00  0.00           O1-
HETATM    4  O3  UNL     1      -5.239  -0.498   1.399  1.00  0.00           O1-
HETATM    5  O4  UNL     1      -2.471  -0.380   1.009  1.00  0.00           O  
HETATM    6  C1  UNL     1      -1.576   0.561   0.539  1.00  0.00           C  
HETATM    7  C2  UNL     1      -0.597  -0.009  -0.474  1.00  0.00           C  
HETATM    8  O5  UNL     1      -0.118  -1.254  -0.108  1.00  0.00           O  
HETATM    9  C3  UNL     1       1.156  -1.521  -0.576  1.00  0.00           C  
HETATM   10  O6  UNL     1       1.427  -2.868  -0.291  1.00  0.00           O  
HETATM   11  C4  UNL     1       2.206  -0.657   0.060  1.00  0.00           C  
HETATM   12  O7  UNL     1       3.326  -0.473  -0.744  1.00  0.00           O  
HETATM   13  C5  UNL     1       1.631   0.733   0.307  1.00  0.00           C  
HETATM   14  O8  UNL     1       1.265   0.778   1.638  1.00  0.00           O  
HETATM   15  C6  UNL     1       0.502   1.005  -0.645  1.00  0.00           C  
HETATM   16  O9  UNL     1       0.016   2.288  -0.394  1.00  0.00           O  
HETATM   17  H1  UNL     1      -2.061   1.430   0.045  1.00  0.00           H  
HETATM   18  H2  UNL     1      -1.051   0.982   1.430  1.00  0.00           H  
HETATM   19  H3  UNL     1      -1.162  -0.081  -1.439  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.192  -1.402  -1.686  1.00  0.00           H  
HETATM   21  H5  UNL     1       2.369  -3.017  -0.051  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.537  -1.125   1.015  1.00  0.00           H  
HETATM   23  H7  UNL     1       3.785   0.340  -0.386  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.393   1.526   0.139  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.032  -0.140   1.962  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.921   1.010  -1.661  1.00  0.00           H  
HETATM   27  H11 UNL     1       0.730   2.943  -0.235  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    5    6
CONECT    6    7   17   18
CONECT    7    8   15   19
CONECT    8    9
CONECT    9   10   11   20
CONECT   10   21
CONECT   11   12   13   22
CONECT   12   23
CONECT   13   14   15   24
CONECT   14   25
CONECT   15   16   26
CONECT   16   27
END

Synonyms

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

Molecular Formula

C₆H₁₁O₉P

Average Mass

258.12

Monoisotopic Mass

258.015166092

IUPAC Name

(3,4,5,6-tetrahydroxyoxan-2-yl)methyl phosphate

Traditional Name

(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 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)/p-2

InChI Key

NBSCHQHZLSJFNQ-UHFFFAOYSA-L

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-0490000000-b3fd53bffdb24df0bbcd	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dj-1960000000-24e14c556590d92e8b0e	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6t-4900000000-3caf4b8bee63aa687ad2	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-35229ddd3efd37a1990b	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-6290000000-2d01316127ba65ccdb37	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053v-9200000000-7296d89ab58a8e9511fd	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	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 (MMDBc0032130)

MOL for #<Metabolite:0x00007fb8089dce30>

3D MOL for #<Metabolite:0x00007fb8089dce30>

3D SDF for #<Metabolite:0x00007fb8089dce30>

3D-SDF for #<Metabolite:0x00007fb8089dce30>

PDB for #<Metabolite:0x00007fb8089dce30>

3D PDB for #<Metabolite:0x00007fb8089dce30>

SMILES for #<Metabolite:0x00007fb8089dce30>

INCHI for #<Metabolite:0x00007fb8089dce30>

Structure for #<Metabolite:0x00007fb8089dce30>

3D Structure for #<Metabolite:0x00007fb8089dce30>