Showing metabocard for 2-deoxy-D-glucose (MMDBc0054165)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 22:56:42 UTC
Update Date2022-09-01 02:27:39 UTC
Metabolite IDMMDBc0054165
Metabolite Identification
Common Name2-deoxy-D-glucose
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb34411010>


  Mrv0541 07241320172D          

 11 11  0  0  0  0            999 V2000
   -0.7661    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4805    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4805    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7661    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0516    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516    2.8875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.1950    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  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  1  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  1  0  0  0
  6 11  1  4  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb34411010>

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3D SDF for #<Metabolite:0x00007fdb34411010>

  Mrv0541 07241320172D          

 11 11  0  0  0  0            999 V2000
   -0.7661    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4805    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4805    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7661    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0516    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516    2.8875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.1950    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  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  1  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  1  0  0  0
  6 11  1  4  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054165

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5?,6+/m1/s1

> <INCHI_KEY>
PMMURAAUARKVCB-CERMHHMHSA-N

> <FORMULA>
C6H12O5

> <MOLECULAR_WEIGHT>
164.1565

> <EXACT_MASS>
164.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.289794220314045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.54

> <JCHEM_LOGP>
-2.031901155

> <ALOGPS_LOGS>
0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.16834609748678

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.294304229799053

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9809323333536977

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
34.412699999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.84e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-deoxy-D-glucose

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb34411010>
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PDB for #<Metabolite:0x00007fdb34411010>
HEADER    PROTEIN                                 24-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUL-13         0                                  
HETATM    1  O   UNK     0      -1.430   6.160   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.764   5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.764   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.430   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.096   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.096   5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.097   6.160   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.431   5.390   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -4.097   3.080   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.430   1.540   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.237   6.160   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5   11                                                  
CONECT    7    2    8                                                       
CONECT    8    7                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11    6                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for #<Metabolite:0x00007fdb34411010>
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SMILES for #<Metabolite:0x00007fdb34411010>
OC[C@H]1OC(O)C[C@@H](O)[C@@H]1O
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INCHI for #<Metabolite:0x00007fdb34411010>
InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5?,6+/m1/s1
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Synonyms
ValueSource
2-Deoxy-D-glucoseChEBI
2-Deoxy-D-mannopyranoseChEBI
2-DeoxyglucopyranoseChEBI
2-DeoxymannopyranoseChEBI
2 Deoxy D glucoseMeSH
2 Desoxy D glucoseMeSH
2 DeoxyglucoseMeSH
2-Desoxy-D-glucoseMeSH
DeoxyglucoseMeSH
Molecular FormulaC6H12O5
Average Mass164.1565
Monoisotopic Mass164.068473494
IUPAC Name(4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
Traditional Name2-deoxy-D-glucose
CAS Registry NumberNot Available
SMILES
OC[C@H]1OC(O)C[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5?,6+/m1/s1
InChI KeyPMMURAAUARKVCB-CERMHHMHSA-N