Showing metabocard for beta-L-Fucopyranose (MMDBc0031961)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:56:40 UTC
Update Date2022-08-31 18:26:51 UTC
Metabolite IDMMDBc0031961
Metabolite Identification
Common Namebeta-L-Fucopyranose
DescriptionA L-fucopyranose with a β-configuration at the anomeric position
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9253f24260>


  Mrv0541 02231216502D          

 11 11  0  0  1  0            999 V2000
   -1.7861    1.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.9207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572    1.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.9208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0717    1.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0717   -0.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.3168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572   -1.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7862   -0.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  6  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9253f24260>

HMDB0059625
     RDKit          3D
beta-L-Fucose
 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.3257    0.7204   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435    0.5275    0.2699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3336    1.5243    0.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833    1.2668    0.6985 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7209    2.3337    0.7845 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4711    0.1039   -0.1112 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8204   -0.0224    0.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819   -1.0979    0.3760 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1156   -2.2655   -0.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718   -0.8606    0.1890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1442   -1.4740   -1.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460    0.0401   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701    1.7526   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3158    0.4964   -0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.7176    1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    0.9186    1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8666    2.8541   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676    0.2398   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    0.3545   -0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342   -1.1945    1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1474   -2.9991    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123   -1.4696    0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0831   -2.4668   -0.8624 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  1
  4 16  1  1
  5 17  1  0
  6 18  1  6
  7 19  1  0
  8 20  1  1
  9 21  1  0
 10 22  1  1
 11 23  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f9253f24260>


  Mrv0541 02231216502D          

 11 11  0  0  1  0            999 V2000
   -1.7861    1.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.9207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572    1.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.9208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0717    1.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0717   -0.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.3168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572   -1.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7862   -0.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031961

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m0/s1

> <INCHI_KEY>
SHZGCJCMOBCMKK-KGJVWPDLSA-N

> <FORMULA>
C6H12O5

> <MOLECULAR_WEIGHT>
164.1565

> <EXACT_MASS>
164.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.279357393102524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5S,6S)-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>
34.3797

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.27e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-l-fucose

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f9253f24260>

HMDB0059625
     RDKit          3D
beta-L-Fucose
 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.3257    0.7204   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435    0.5275    0.2699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3336    1.5243    0.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833    1.2668    0.6985 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7209    2.3337    0.7845 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4711    0.1039   -0.1112 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8204   -0.0224    0.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819   -1.0979    0.3760 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1156   -2.2655   -0.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718   -0.8606    0.1890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1442   -1.4740   -1.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460    0.0401   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701    1.7526   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3158    0.4964   -0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.7176    1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    0.9186    1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8666    2.8541   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676    0.2398   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    0.3545   -0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342   -1.1945    1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1474   -2.9991    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123   -1.4696    0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0831   -2.4668   -0.8624 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  1
  4 16  1  1
  5 17  1  0
  6 18  1  6
  7 19  1  0
  8 20  1  1
  9 21  1  0
 10 22  1  1
 11 23  1  0
M  END
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PDB for #<Metabolite:0x00007f9253f24260>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.334   2.489   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.001   1.719   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.667   2.489   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.667   1.719   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.001   2.489   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.667   0.179   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.001  -0.591   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.667  -0.591   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.667  -2.131   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.001   0.179   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.334  -0.591   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    2   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for #<Metabolite:0x00007f9253f24260>

COMPND    HMDB0059625
HETATM    1  C1  UNL     1      -2.326   0.720  -0.804  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.244   0.528   0.270  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.334   1.524   0.111  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.883   1.267   0.698  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.721   2.334   0.784  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.471   0.104  -0.111  1.00  0.00           C  
HETATM    7  O3  UNL     1       2.820  -0.022   0.049  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.682  -1.098   0.376  1.00  0.00           C  
HETATM    9  O4  UNL     1       1.116  -2.266  -0.242  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.772  -0.861   0.189  1.00  0.00           C  
HETATM   11  O5  UNL     1      -1.144  -1.474  -1.030  1.00  0.00           O  
HETATM   12  H1  UNL     1      -2.146   0.040  -1.669  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.270   1.753  -1.231  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.316   0.496  -0.398  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.786   0.718   1.243  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.670   0.919   1.750  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.867   2.854  -0.020  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.168   0.240  -1.190  1.00  0.00           H  
HETATM   19  H8  UNL     1       3.253   0.355  -0.782  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.934  -1.194   1.473  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.147  -2.999   0.424  1.00  0.00           H  
HETATM   22  H11 UNL     1      -1.312  -1.470   0.973  1.00  0.00           H  
HETATM   23  H12 UNL     1      -1.083  -2.467  -0.862  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:0x00007f9253f24260>

C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O
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INCHI for #<Metabolite:0x00007f9253f24260>

InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m0/s1
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Synonyms
ValueSource
beta-L-FucChEBI
b-L-FucGenerator
Β-L-fucGenerator
b-L-FucoseGenerator
Β-L-fucoseGenerator
6-Deoxy-L-galactopyranoseHMDB
6-Deoxy-L-galactoseHMDB
6-Deoxy-beta-L-galactopyranoseHMDB
6-Deoxy-beta-L-galactoseHMDB
6-Deoxy-β-L-galactopyranoseHMDB
6-Deoxy-β-L-galactoseHMDB
beta-L-FucopyranoseHMDB
Β-L-fucopyranoseHMDB
beta-L-FucoseHMDB
Molecular FormulaC6H12O5
Average Mass164.1565
Monoisotopic Mass164.068473494
IUPAC Name(2S,3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol
Traditional Nameβ-l-fucose
CAS Registry NumberNot Available
SMILES
C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m0/s1
InChI KeySHZGCJCMOBCMKK-KGJVWPDLSA-N