MiMeDB: Showing metabocard for Œ≤-D-glucose 1-phosphate (MMDBc0032159)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 02:04:50 UTC

Update Date

2022-08-31 18:30:59 UTC

Metabolite ID

MMDBc0032159

Metabolite Identification

Common Name

Œ≤-D-glucose 1-phosphate

Description

Beta-D-glucose 1-phosphate is a member of the chemical class known as Hexoses. These are monosaccharides in which the sugar unit is a hexose. Trehalose phosphorylase from Thermoanaerobacter sp. is a glycoside hydrolase family 65 enzyme which catalyzes the reversible breakdown of trehalose [D-glucopyranosyl-alpha(1,1)alpha-D-glucopyranose] to beta-D-glucose 1-phosphate and D-glucose. (PMID 20383018 ) SgrS is an Hfq-binding small RNA that is induced under glucose phosphate stress in Escherichia coli. (PMID 18650387 )

Structure

MOL SDF PDB SMILES InChI

      
  Mrv1533006101514072D          

 15 15  0  0  1  0            999 V2000
   23.3505  -14.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3505  -16.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2084  -16.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7795  -17.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7795  -14.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2084  -14.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0650  -15.0290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.4940  -15.0290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.0650  -15.8540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.4940  -15.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.7795  -16.2665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.9228  -15.0289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.9228  -15.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9258  -14.2258    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   27.6652  -15.0368    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  9  2  1  1  0  0  0
 10  3  1  1  0  0  0
 11  4  1  6  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
  8  6  1  6  0  0  0
  6 12  1  0  0  0  0
M  CHG  2  14  -1  15  -1
M  END
> <DATABASE_ID>
MMDBc0032159

> <DATABASE_NAME>
MIME

> <SMILES>
O[C@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11O9P/c6-1-2(7)4(9)13-5(3(1)8)14-15(10,11)12/h1-9H,(H2,10,11,12)/p-2/t1-,2-,3+,4+,5-/m1/s1

> <INCHI_KEY>
VPFDELVVUOEHIT-OGZQUKKDSA-L

> <FORMULA>
C5H9O9P

> <MOLECULAR_WEIGHT>
244.093

> <EXACT_MASS>
243.999516028

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.06125306674756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-2.7899942490000003

> <ALOGPS_LOGS>
-0.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.210795537073449

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1474188528484168

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7121029944501016

> <JCHEM_POLAR_SURFACE_AREA>
162.57000000000002

> <JCHEM_REFRACTIVITY>
39.6203

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-JUN-15         0                                  
HETATM    1  O   UNK     0      43.588 -27.284   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      43.588 -30.364   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      48.922 -30.364   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      46.255 -31.904   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      46.255 -27.284   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      48.922 -27.284   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      44.921 -28.054   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      47.589 -28.054   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      44.921 -29.594   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      47.589 -29.594   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      46.255 -30.364   0.000  0.00  0.00           C+0
HETATM   12  P   UNK     0      50.256 -28.054   0.000  0.00  0.00           P+0
HETATM   13  O   UNK     0      50.256 -29.594   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      50.261 -26.555   0.000  0.00  0.00           O-1
HETATM   15  O   UNK     0      51.642 -28.069   0.000  0.00  0.00           O-1
CONECT    1    7                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4   11                                                            
CONECT    5    7    8                                                       
CONECT    6    8   12                                                       
CONECT    7    1    5    9                                                  
CONECT    8    5   10    6                                                  
CONECT    9    2    7   11                                                  
CONECT   10    3    8   11                                                  
CONECT   11    4    9   10                                                  
CONECT   12   14   13   15    6                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

Synonyms

Value	Source
Β-D-glucose 1-phosphoric acid	Generator

Molecular Formula

C₅H₉O₉P

Average Mass

244.093

Monoisotopic Mass

243.999516028

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

O[C@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C5H11O9P/c6-1-2(7)4(9)13-5(3(1)8)14-15(10,11)12/h1-9H,(H2,10,11,12)/p-2/t1-,2-,3+,4+,5-/m1/s1

InChI Key

VPFDELVVUOEHIT-OGZQUKKDSA-L

Chemical Taxonomy

Functional Ontology

Physical Properties

Spectra

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 1-phosphate (MMDBc0032159)

MOL for #<Metabolite:0x00007fd5cc0db570>

3D MOL for #<Metabolite:0x00007fd5cc0db570>

3D SDF for #<Metabolite:0x00007fd5cc0db570>

3D-SDF for #<Metabolite:0x00007fd5cc0db570>

PDB for #<Metabolite:0x00007fd5cc0db570>

3D PDB for #<Metabolite:0x00007fd5cc0db570>

SMILES for #<Metabolite:0x00007fd5cc0db570>

INCHI for #<Metabolite:0x00007fd5cc0db570>

Structure for #<Metabolite:0x00007fd5cc0db570>

3D Structure for #<Metabolite:0x00007fd5cc0db570>