Showing metabocard for alpha-D-Glucose (MMDBc0029709)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:38:28 UTC
Update Date2024-04-30 19:40:58 UTC
Metabolite IDMMDBc0029709
Metabolite Identification
Common Namealpha-D-Glucose
DescriptionAlpha-D-Glucose is a primary source of energy for living organisms. It is naturally occurring and is found in fruits and other parts of plants in its free state. Alpha-D-Glucose is an intermediate in glycolysis/gluconeogenesis pathway where it is converted to beta-D-glucose via galactose-1-epimerase (mutarotase) (EC:5.1.3.3). It is also involved in several other metabolic pathways: fructose and mannose metabolism, galactose metabolism, starch and sucrose metabolism and amino sugar and nucleotide sugar metabolism.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fe2a401e710>


  Mrv1652309042000292D          

 12 12  0  0  1  0            999 V2000
   26.2084  -13.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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 C   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
  1  7  1  0  0  0  0
  8  2  1  1  0  0  0
 10  3  1  1  0  0  0
 11  4  1  1  0  0  0
 12  5  1  6  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9  7  1  6  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fe2a401e710>

HMDB0003345
     RDKit          3D
alpha-D-Glucose
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.0786    1.0102   -0.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839   -0.1679   -0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364    0.0820   -0.1888 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3866    1.0961   -0.9360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7875    1.5014   -0.3107 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4769    2.0677    0.9374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    0.4082   -0.1376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7503    0.8697    0.7861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078   -0.8548    0.4400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1017   -1.8860    0.3813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0762   -1.1429   -0.3480 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6897   -2.3038    0.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0834    1.0737    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493   -0.9460    0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790   -0.3764   -1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452    0.3929    0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2568    2.3111   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2606    2.7350    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730    0.1623   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548    1.3754    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763   -0.6239    1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8894   -2.6088   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213   -1.2368   -1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8136   -2.9385   -0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11  3  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  1
  5 17  1  6
  6 18  1  0
  7 19  1  6
  8 20  1  0
  9 21  1  1
 10 22  1  0
 11 23  1  6
 12 24  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007fe2a401e710>


  Mrv1652309042000292D          

 12 12  0  0  1  0            999 V2000
   26.2084  -13.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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 C   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
  1  7  1  0  0  0  0
  8  2  1  1  0  0  0
 10  3  1  1  0  0  0
 11  4  1  1  0  0  0
 12  5  1  6  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9  7  1  6  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029709

> <DATABASE_NAME>
MIME

> <SMILES>
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1

> <INCHI_KEY>
WQZGKKKJIJFFOK-DVKNGEFBSA-N

> <FORMULA>
C6H12O6

> <MOLECULAR_WEIGHT>
180.1559

> <EXACT_MASS>
180.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.092615901859798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-2.932539218

> <ALOGPS_LOGS>
0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.687538461190869

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.298101552080594

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810792051782764

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
35.923399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.82e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-glucose

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007fe2a401e710>

HMDB0003345
     RDKit          3D
alpha-D-Glucose
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.0786    1.0102   -0.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839   -0.1679   -0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364    0.0820   -0.1888 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3866    1.0961   -0.9360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7875    1.5014   -0.3107 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4769    2.0677    0.9374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    0.4082   -0.1376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7503    0.8697    0.7861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078   -0.8548    0.4400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1017   -1.8860    0.3813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0762   -1.1429   -0.3480 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6897   -2.3038    0.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0834    1.0737    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493   -0.9460    0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790   -0.3764   -1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452    0.3929    0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2568    2.3111   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2606    2.7350    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730    0.1623   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548    1.3754    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763   -0.6239    1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8894   -2.6088   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213   -1.2368   -1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8136   -2.9385   -0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11  3  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  1
  5 17  1  6
  6 18  1  0
  7 19  1  6
  8 20  1  0
  9 21  1  1
 10 22  1  0
 11 23  1  6
 12 24  1  0
M  END
Download

PDB for #<Metabolite:0x00007fe2a401e710>

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  O   UNK     0      48.922 -25.744   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      43.588 -27.284   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      43.588 -30.364   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      48.922 -30.364   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      46.255 -31.904   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      46.255 -27.284   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      48.922 -27.284   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      44.921 -28.054   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      47.589 -28.054   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      44.921 -29.594   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      47.589 -29.594   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      46.255 -30.364   0.000  0.00  0.00           C+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3   10                                                            
CONECT    4   11                                                            
CONECT    5   12                                                            
CONECT    6    8    9                                                       
CONECT    7    1    9                                                       
CONECT    8    2    6   10                                                  
CONECT    9    6    7   11                                                  
CONECT   10    3    8   12                                                  
CONECT   11    4    9   12                                                  
CONECT   12    5   10   11                                                  
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for #<Metabolite:0x00007fe2a401e710>

COMPND    HMDB0003345
HETATM    1  O1  UNL     1       3.079   1.010  -0.150  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.384  -0.168  -0.448  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.936   0.082  -0.189  1.00  0.00           C  
HETATM    4  O2  UNL     1       0.387   1.096  -0.936  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.787   1.501  -0.311  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.477   2.068   0.937  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.787   0.408  -0.138  1.00  0.00           C  
HETATM    8  O4  UNL     1      -2.750   0.870   0.786  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.208  -0.855   0.440  1.00  0.00           C  
HETATM   10  O5  UNL     1      -2.102  -1.886   0.381  1.00  0.00           O  
HETATM   11  C6  UNL     1       0.076  -1.143  -0.348  1.00  0.00           C  
HETATM   12  O6  UNL     1       0.690  -2.304   0.081  1.00  0.00           O  
HETATM   13  H1  UNL     1       3.083   1.074   0.855  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.749  -0.946   0.221  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.579  -0.376  -1.528  1.00  0.00           H  
HETATM   16  H4  UNL     1       0.845   0.393   0.891  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.257   2.311  -0.903  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.261   2.735   0.829  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.273   0.162  -1.085  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.255   1.375   1.477  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.876  -0.624   1.475  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.889  -2.609  -0.232  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.221  -1.237  -1.419  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.814  -2.939  -0.688  1.00  0.00           H  
CONECT    1    2   13
CONECT    2    3   14   15
CONECT    3    4   11   16
CONECT    4    5
CONECT    5    6    7   17
CONECT    6   18
CONECT    7    8    9   19
CONECT    8   20
CONECT    9   10   11   21
CONECT   10   22
CONECT   11   12   23
CONECT   12   24
END
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SMILES for #<Metabolite:0x00007fe2a401e710>

OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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INCHI for #<Metabolite:0x00007fe2a401e710>

InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1
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Synonyms
ValueSource
alpha-D-GLCChEBI
alpha-DextroseChEBI
a-D-GLCGenerator
Α-D-GLCGenerator
a-DextroseGenerator
Α-dextroseGenerator
a-D-GlucoseGenerator
Α-D-glucoseGenerator
a-D-GlucopyranoseHMDB
a-GlucoseHMDB
alpha-D-GlucopyranoseHMDB
alpha-delta-GlucopyranoseHMDB
alpha-delta-GlucoseHMDB
alpha-GlucoseHMDB
HexopyranoseHMDB
Anhydrous dextroseHMDB
D GlucoseHMDB
D-GlucoseHMDB
DextroseHMDB
Dextrose, anhydrousHMDB
GlucoseHMDB
Glucose monohydrateHMDB
Glucose, (DL)-isomerHMDB
Glucose, (L)-isomerHMDB
Glucose, (alpha-D)-isomerHMDB
Glucose, (beta-D)-isomerHMDB
L GlucoseHMDB
L-GlucoseHMDB
Monohydrate, glucoseHMDB
1,3-alpha-D-GlucanHMDB
alpha-1,3-GlucanHMDB
alpha-D-GlucopyranosideHMDB
Molecular FormulaC6H12O6
Average Mass180.1559
Monoisotopic Mass180.063388116
IUPAC Name(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
Traditional Nameα-glucose
CAS Registry Number492-62-6
SMILES
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1
InChI KeyWQZGKKKJIJFFOK-DVKNGEFBSA-N