Showing metabocard for β-L-fucopyranose (MMDBc0032133)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 02:03:44 UTC
Update Date2024-04-30 19:54:27 UTC
Metabolite IDMMDBc0032133
Metabolite Identification
Common Name β-L-fucopyranose
Descriptionbeta-L-fucopyranose is an intermediate in fucose degradation pathway in E.coli. It is a substrate for the enzymes L-fucose mutarotase which catalyzes the reaction beta-L-fucopyranose -> alpha-L-fucopyranose (BioCyc compound: CPD-10329).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9239b04af0>


  Mrv1652308171913392D          

 11 11  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f9239b04af0>

HMDB0259595
     RDKit          3D
6-Deoxy-beta-L-glucopyranose
 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.6039    0.6009   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104    0.5424    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4522    1.2770   -0.6898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082    1.2332   -0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511    2.0490    0.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043   -0.1339   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8277   -0.0600   -0.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648   -1.0660    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065   -0.9351    1.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7078   -0.9073    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016   -1.7793    0.7972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158    0.4135    0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518    1.5401   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518   -0.2284   -0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9905    0.9107    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823    1.6839   -1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    2.5056    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658   -0.5852   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -0.8233   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414   -2.1133    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546   -0.2948    2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536   -1.1366   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319   -2.6930    0.4297 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
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f9239b04af0>


  Mrv1652308171913392D          

 11 11  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032133

> <DATABASE_NAME>
MIME

> <SMILES>
CC1OC(O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3

> <INCHI_KEY>
SHZGCJCMOBCMKK-UHFFFAOYSA-N

> <FORMULA>
C6H12O5

> <MOLECULAR_WEIGHT>
164.157

> <EXACT_MASS>
164.068473486

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.336269846632677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methyloxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-2.39

> <JCHEM_LOGP>
-1.885629251333333

> <ALOGPS_LOGS>
0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.724419195509512

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.30218058050956

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121738272477764

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
34.37969999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.27e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methyloxane-2,3,4,5-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f9239b04af0>

HMDB0259595
     RDKit          3D
6-Deoxy-beta-L-glucopyranose
 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.6039    0.6009   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104    0.5424    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4522    1.2770   -0.6898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082    1.2332   -0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511    2.0490    0.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043   -0.1339   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8277   -0.0600   -0.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648   -1.0660    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065   -0.9351    1.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7078   -0.9073    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016   -1.7793    0.7972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158    0.4135    0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518    1.5401   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518   -0.2284   -0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9905    0.9107    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823    1.6839   -1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    2.5056    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658   -0.5852   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -0.8233   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414   -2.1133    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546   -0.2948    2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536   -1.1366   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319   -2.6930    0.4297 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
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
M  END
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PDB for #<Metabolite:0x00007f9239b04af0>

HEADER    PROTEIN                                 17-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-AUG-19         0                                  
HETATM    1  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5   10   11                                                  
CONECT    7    3                                                            
CONECT    8    4                                                            
CONECT    9    5                                                            
CONECT   10    6                                                            
CONECT   11    2    6                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for #<Metabolite:0x00007f9239b04af0>

COMPND    HMDB0250794
HETATM    1  C1  UNL     1      -2.396  -1.039  -0.273  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.991  -0.576  -0.236  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.170  -1.483   0.474  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.064  -0.917   0.735  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.072  -1.896   0.819  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.455   0.084  -0.317  1.00  0.00           C  
HETATM    7  O3  UNL     1       2.750   0.528  -0.067  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.550   1.306  -0.183  1.00  0.00           C  
HETATM    9  O4  UNL     1       1.106   2.260   0.636  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.776   0.772   0.367  1.00  0.00           C  
HETATM   11  O5  UNL     1      -1.771   1.678   0.147  1.00  0.00           O  
HETATM   12  H1  UNL     1      -3.118  -0.446   0.290  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.784  -1.143  -1.317  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.450  -2.082   0.154  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.596  -0.588  -1.291  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.096  -0.382   1.715  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.868  -2.550   0.123  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.445  -0.321  -1.339  1.00  0.00           H  
HETATM   19  H8  UNL     1       3.418  -0.061  -0.502  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.327   1.672  -1.209  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.066   3.141   0.202  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.645   0.651   1.460  1.00  0.00           H  
HETATM   23  H12 UNL     1      -2.522   1.392  -0.388  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   10   15
CONECT    3    4
CONECT    4    5    6   16
CONECT    5   17
CONECT    6    7    8   18
CONECT    7   19
CONECT    8    9   10   20
CONECT    9   21
CONECT   10   11   22
CONECT   11   23
END
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SMILES for #<Metabolite:0x00007f9239b04af0>

CC1OC(O)C(O)C(O)C1O
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INCHI for #<Metabolite:0x00007f9239b04af0>

InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3
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SynonymsNot Available
Molecular FormulaC6H12O5
Average Mass164.157
Monoisotopic Mass164.068473486
IUPAC Name6-methyloxane-2,3,4,5-tetrol
Traditional Name6-methyloxane-2,3,4,5-tetrol
CAS Registry NumberNot Available
SMILES
CC1OC(O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3
InChI KeySHZGCJCMOBCMKK-UHFFFAOYSA-N