Showing metabocard for D-gluconic acid (MMDBc0054433)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:12:04 UTC
Update Date2022-08-12 20:09:00 UTC
Metabolite IDMMDBc0054433
Metabolite Identification
Common NameD-gluconic acid
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb717524d0>


  Mrv0541 02241222382D          

 13 12  0  0  1  0            999 V2000
   18.4611   -4.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1756   -5.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.8901   -4.5875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6045   -5.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.3190   -4.5875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0335   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7479   -4.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7467   -5.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.1756   -5.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8901   -3.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6045   -5.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3190   -3.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4611   -3.7625    0.0000 O   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  6  1  0  0  0  0
  8  1  1  0  0  0  0
  2  9  1  1  0  0  0
  3 10  1  1  0  0  0
  4 11  1  1  0  0  0
  5 12  1  6  0  0  0
 13  1  2  0  0  0  0
M  CHG  1   8  -1
M  END
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3D MOL for #<Metabolite:0x00007fdb717524d0>

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3D SDF for #<Metabolite:0x00007fdb717524d0>

  Mrv0541 02241222382D          

 13 12  0  0  1  0            999 V2000
   18.4611   -4.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1756   -5.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.8901   -4.5875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6045   -5.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.3190   -4.5875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0335   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7479   -4.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7467   -5.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.1756   -5.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8901   -3.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6045   -5.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3190   -3.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4611   -3.7625    0.0000 O   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  6  1  0  0  0  0
  8  1  1  0  0  0  0
  2  9  1  1  0  0  0
  3 10  1  1  0  0  0
  4 11  1  1  0  0  0
  5 12  1  6  0  0  0
 13  1  2  0  0  0  0
M  CHG  1   8  -1
M  END
> <DATABASE_ID>
MMDBc0054433

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4+,5-/m1/s1

> <INCHI_KEY>
RGHNJXZEOKUKBD-SQOUGZDYSA-M

> <FORMULA>
C6H11O7

> <MOLECULAR_WEIGHT>
195.1473

> <EXACT_MASS>
195.050477706

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
16.71705035997895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-3.4097443106666665

> <ALOGPS_LOGS>
0.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.593710458724516

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3882055743218547

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974220927705365

> <JCHEM_POLAR_SURFACE_AREA>
141.28

> <JCHEM_REFRACTIVITY>
49.10809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.20e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-gluconate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb717524d0>
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PDB for #<Metabolite:0x00007fdb717524d0>
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      34.461  -8.563   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      35.794  -9.333   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      37.128  -8.563   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      38.462  -9.333   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      39.795  -8.563   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      41.129  -9.333   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      42.463  -8.563   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      33.127  -9.333   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0      35.794 -10.873   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      37.128  -7.023   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      38.462 -10.873   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      39.795  -7.023   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      34.461  -7.023   0.000  0.00  0.00           O+0
CONECT    1    2    8   13                                                  
CONECT    2    1    3    9                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    1                                                            
CONECT    9    2                                                            
CONECT   10    3                                                            
CONECT   11    4                                                            
CONECT   12    5                                                            
CONECT   13    1                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for #<Metabolite:0x00007fdb717524d0>
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SMILES for #<Metabolite:0x00007fdb717524d0>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O
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INCHI for #<Metabolite:0x00007fdb717524d0>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4+,5-/m1/s1
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Synonyms
ValueSource
2,3,4,5,6-PentahydroxyhexanoateChEBI
DextronateChEBI
GlycogenateChEBI
GlyconateChEBI
MaltonateChEBI
2,3,4,5,6-Pentahydroxyhexanoic acidGenerator
Dextronic acidGenerator
Glycogenic acidGenerator
Glyconic acidGenerator
Maltonic acidGenerator
D-Gluconic acidGenerator
Molecular FormulaC6H11O7
Average Mass195.1473
Monoisotopic Mass195.050477706
IUPAC Name(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
Traditional NameD-gluconate
CAS Registry NumberNot Available
SMILES
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O
InChI Identifier
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4+,5-/m1/s1
InChI KeyRGHNJXZEOKUKBD-SQOUGZDYSA-M