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Showing metabocard for 2-Deoxy-2-fluoro-alpha-D-galactopyranose (HMDB0245096)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:12:04 UTC
Update Date2021-09-26 22:53:20 UTC
HMDB IDHMDB0245096
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Deoxy-2-fluoro-alpha-D-galactopyranose
Description2-Deoxy-2-fluoro-alpha-D-galactopyranose, also known as F 18, fluorodeoxyglucose or 2-fluoro-2-deoxy-D-glucose, belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. Based on a literature review very few articles have been published on 2-Deoxy-2-fluoro-alpha-D-galactopyranose. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-deoxy-2-fluoro-alpha-d-galactopyranose is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Deoxy-2-fluoro-alpha-D-galactopyranose is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245096 (2-Deoxy-2-fluoro-alpha-D-galactopyranose)

  Mrv1652309112100122D          

 12 12  0  0  0  0            999 V2000
    0.7145    2.0625    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
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3D MOL for HMDB0245096 (2-Deoxy-2-fluoro-alpha-D-galactopyranose)

HMDB0245097
     RDKit          3D
2-Deoxy-2-fluoro-alpha-D-glucopyranose
 23 23  0  0  0  0  0  0  0  0999 V2000
    2.7727   -1.6293   -0.5883 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094   -0.6253    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287   -0.1950   -0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245   -1.2322   -0.6294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860   -1.1815    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975   -2.3698    0.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8655    0.0034   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571   -0.3498   -1.1743 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311    1.2342   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938    2.3860    0.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    0.9750    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463    2.0876   -0.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410   -2.3132    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740    0.2482    0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9262   -1.0149    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485    0.1491   -1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849   -1.1211    1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413   -2.5438   -0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289    0.1141    0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9205    1.3710   -1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291    2.3088    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701    0.7599    1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291    2.9387    0.1655 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  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
M  END
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3D SDF for HMDB0245096 (2-Deoxy-2-fluoro-alpha-D-galactopyranose)

  Mrv1652309112100122D          

 12 12  0  0  0  0            999 V2000
    0.7145    2.0625    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245096

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(O)C(F)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2

> <INCHI_KEY>
ZCXUVYAZINUVJD-UHFFFAOYSA-N

> <FORMULA>
C6H11FO5

> <MOLECULAR_WEIGHT>
182.147

> <EXACT_MASS>
182.059051617

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.690613582037518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-fluoro-6-(hydroxymethyl)oxane-2,4,5-triol

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-2.041447444

> <ALOGPS_LOGS>
0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.619299486046014

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.02198869960997

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810913523790887

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
34.23129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-deoxy-2-fluorohexopyranose

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245096 (2-Deoxy-2-fluoro-alpha-D-galactopyranose)

HMDB0245097
     RDKit          3D
2-Deoxy-2-fluoro-alpha-D-glucopyranose
 23 23  0  0  0  0  0  0  0  0999 V2000
    2.7727   -1.6293   -0.5883 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094   -0.6253    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287   -0.1950   -0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245   -1.2322   -0.6294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860   -1.1815    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975   -2.3698    0.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8655    0.0034   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571   -0.3498   -1.1743 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311    1.2342   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938    2.3860    0.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    0.9750    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463    2.0876   -0.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410   -2.3132    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740    0.2482    0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9262   -1.0149    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485    0.1491   -1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849   -1.1211    1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413   -2.5438   -0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289    0.1141    0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9205    1.3710   -1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291    2.3088    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701    0.7599    1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291    2.9387    0.1655 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  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
M  END
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PDB for HMDB0245096 (2-Deoxy-2-fluoro-alpha-D-galactopyranose)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    9  F   UNK     0       1.334  -2.310   0.000  0.00  0.00           F+0
HETATM   10  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    2   12                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6                                                            
CONECT    9    5                                                            
CONECT   10    4                                                            
CONECT   11    3                                                            
CONECT   12    1                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0245096 (2-Deoxy-2-fluoro-alpha-D-galactopyranose)

COMPND    HMDB0245096
HETATM    1  O1  UNL     1       2.857  -0.196  -0.941  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.275   0.427   0.141  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.771   0.323   0.154  1.00  0.00           C  
HETATM    4  O2  UNL     1       0.260   0.922  -1.007  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.085   1.225  -0.700  1.00  0.00           C  
HETATM    6  O3  UNL     1      -1.059   2.073   0.410  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.884  -0.009  -0.458  1.00  0.00           C  
HETATM    8  F1  UNL     1      -2.264  -0.533  -1.676  1.00  0.00           F  
HETATM    9  C5  UNL     1      -1.241  -1.015   0.430  1.00  0.00           C  
HETATM   10  O4  UNL     1      -1.578  -0.730   1.757  1.00  0.00           O  
HETATM   11  C6  UNL     1       0.264  -1.069   0.302  1.00  0.00           C  
HETATM   12  O5  UNL     1       0.680  -1.919  -0.707  1.00  0.00           O  
HETATM   13  H1  UNL     1       3.711  -0.607  -0.607  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.688   0.098   1.119  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.505   1.531   0.093  1.00  0.00           H  
HETATM   16  H4  UNL     1       0.410   0.914   1.022  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.539   1.794  -1.527  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.292   2.690   0.303  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.842   0.316   0.044  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.676  -2.017   0.177  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.382  -1.242   1.994  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.651  -1.483   1.258  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.770  -1.492  -1.580  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    9   10   11   20
CONECT   10   21
CONECT   11   12   22
CONECT   12   23
END
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SMILES for HMDB0245096 (2-Deoxy-2-fluoro-alpha-D-galactopyranose)

OCC1OC(O)C(F)C(O)C1O
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INCHI for HMDB0245096 (2-Deoxy-2-fluoro-alpha-D-galactopyranose)

InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC6H11FO5
Average Molecular Weight182.147
Monoisotopic Molecular Weight182.059051617
IUPAC Name3-fluoro-6-(hydroxymethyl)oxane-2,4,5-triol
Traditional Name2-deoxy-2-fluorohexopyranose
CAS Registry NumberNot Available
SMILES
OCC1OC(O)C(F)C(O)C1O
InChI Identifier
InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2
InChI KeyZCXUVYAZINUVJD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentHexoses
Alternative Parents
Substituents
  • Hexose monosaccharide
  • Oxane
  • Fluorohydrin
  • Secondary alcohol
  • Halohydrin
  • Hemiacetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Alcohol
  • Organohalogen compound
  • Organofluoride
  • Primary alcohol
  • Hydrocarbon derivative
  • Alkyl halide
  • Alkyl fluoride
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID279077
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound315411
PDB IDNot Available
ChEBI ID49140
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]