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Showing metabocard for (2R,3S,4R,5R)-2,3,4,5,6-Pentahydroxyhexanoyl Fluoride (HMDB0242668)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-06 23:45:33 UTC
Update Date2021-09-26 22:50:21 UTC
HMDB IDHMDB0242668
Secondary Accession NumbersNone
Metabolite Identification
Common Name(2R,3S,4R,5R)-2,3,4,5,6-Pentahydroxyhexanoyl Fluoride
Description(2R,3S,4R,5R)-2,3,4,5,6-Pentahydroxyhexanoyl Fluoride belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn. Based on a literature review a significant number of articles have been published on (2R,3S,4R,5R)-2,3,4,5,6-Pentahydroxyhexanoyl Fluoride. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r,3s,4r,5r)-2,3,4,5,6-pentahydroxyhexanoyl fluoride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R,3S,4R,5R)-2,3,4,5,6-Pentahydroxyhexanoyl Fluoride 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 HMDB0242668 ((2R,3S,4R,5R)-2,3,4,5,6-Pentahydroxyhexanoyl Fluoride)

  Mrv1652309072101552D          

 13 12  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    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  2  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
  2 12  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0242668 ((2R,3S,4R,5R)-2,3,4,5,6-Pentahydroxyhexanoyl Fluoride)

HMDB0242668
     RDKit          3D
(2R,3S,4R,5R)-2,3,4,5,6-Pentahydroxyhexanoyl Fluoride
 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.2741   -1.1116    1.8300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8908   -0.4002    0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748    0.7275    0.6516 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   -0.6915    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -1.8375    0.3981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483    0.5986    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8803    1.5404   -0.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609    0.6305   -0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5096    2.0541   -1.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5988    0.2615   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6157    0.5137   -1.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534   -1.1345    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1134   -1.2649    0.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1167   -0.7924   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813   -2.5033   -0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6406    0.8376    1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079    1.3626   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1364    0.1192   -1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668    2.3891   -0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8079    0.9517    0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095    1.4966   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383   -1.9016   -0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774   -1.2204    1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1879   -0.6251    1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  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 12  1  0
 12 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 12 23  1  0
 13 24  1  0
M  END
Download

3D SDF for HMDB0242668 ((2R,3S,4R,5R)-2,3,4,5,6-Pentahydroxyhexanoyl Fluoride)

  Mrv1652309072101552D          

 13 12  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    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  2  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
  2 12  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242668

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(O)C(O)C(O)C(O)C(F)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11FO6/c7-6(13)5(12)4(11)3(10)2(9)1-8/h2-5,8-12H,1H2

> <INCHI_KEY>
IJPVCOQVFLNLAP-UHFFFAOYSA-N

> <FORMULA>
C6H11FO6

> <MOLECULAR_WEIGHT>
198.146

> <EXACT_MASS>
198.053966237

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.165260207067117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5,6-pentahydroxyhexanoyl fluoride

> <ALOGPS_LOGP>
-1.74

> <JCHEM_LOGP>
-3.1640039133333326

> <ALOGPS_LOGS>
-0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.232088972099504

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.014330726083747

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974221009821968

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
37.494499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,5,6-pentahydroxyhexanoyl fluoride

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0242668 ((2R,3S,4R,5R)-2,3,4,5,6-Pentahydroxyhexanoyl Fluoride)

HMDB0242668
     RDKit          3D
(2R,3S,4R,5R)-2,3,4,5,6-Pentahydroxyhexanoyl Fluoride
 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.2741   -1.1116    1.8300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8908   -0.4002    0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748    0.7275    0.6516 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   -0.6915    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -1.8375    0.3981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483    0.5986    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8803    1.5404   -0.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609    0.6305   -0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5096    2.0541   -1.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5988    0.2615   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6157    0.5137   -1.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534   -1.1345    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1134   -1.2649    0.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1167   -0.7924   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813   -2.5033   -0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6406    0.8376    1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079    1.3626   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1364    0.1192   -1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668    2.3891   -0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8079    0.9517    0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095    1.4966   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383   -1.9016   -0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774   -1.2204    1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1879   -0.6251    1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  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 12  1  0
 12 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 12 23  1  0
 13 24  1  0
M  END
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PDB for HMDB0242668 ((2R,3S,4R,5R)-2,3,4,5,6-Pentahydroxyhexanoyl Fluoride)

HEADER    PROTEIN                                 07-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-21         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM    8  F   UNK     0       9.955   1.127   0.000  0.00  0.00           F+0
HETATM    9  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       7.287   1.127   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.953   2.667   0.000  0.00  0.00           O+0
CONECT    1    2   13                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5                                                            
CONECT   10    4                                                            
CONECT   11    3                                                            
CONECT   12    2                                                            
CONECT   13    1                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0242668 ((2R,3S,4R,5R)-2,3,4,5,6-Pentahydroxyhexanoyl Fluoride)

COMPND    HMDB0242668
HETATM    1  O1  UNL     1      -3.274  -1.112   1.830  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.891  -0.400   0.927  1.00  0.00           C  
HETATM    3  F1  UNL     1      -3.575   0.728   0.652  1.00  0.00           F  
HETATM    4  C2  UNL     1      -1.690  -0.691   0.082  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.071  -1.837   0.398  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.848   0.599   0.136  1.00  0.00           C  
HETATM    7  O3  UNL     1      -1.880   1.540  -0.297  1.00  0.00           O  
HETATM    8  C4  UNL     1       0.261   0.630  -0.835  1.00  0.00           C  
HETATM    9  O4  UNL     1       0.510   2.054  -1.040  1.00  0.00           O  
HETATM   10  C5  UNL     1       1.599   0.262  -0.168  1.00  0.00           C  
HETATM   11  O5  UNL     1       2.616   0.514  -1.133  1.00  0.00           O  
HETATM   12  C6  UNL     1       1.753  -1.134   0.276  1.00  0.00           C  
HETATM   13  O6  UNL     1       3.113  -1.265   0.706  1.00  0.00           O  
HETATM   14  H1  UNL     1      -2.117  -0.792  -0.963  1.00  0.00           H  
HETATM   15  H2  UNL     1      -1.081  -2.503  -0.334  1.00  0.00           H  
HETATM   16  H3  UNL     1      -0.641   0.838   1.164  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.908   1.363  -1.274  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.136   0.119  -1.779  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.567   2.389  -0.102  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.808   0.952   0.674  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.709   1.497  -1.214  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.538  -1.902  -0.444  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.177  -1.220   1.258  1.00  0.00           H  
HETATM   24  H11 UNL     1       3.188  -0.625   1.478  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    6   14
CONECT    5   15
CONECT    6    7    8   16
CONECT    7   17
CONECT    8    9   10   18
CONECT    9   19
CONECT   10   11   12   20
CONECT   11   21
CONECT   12   13   22   23
CONECT   13   24
END
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SMILES for HMDB0242668 ((2R,3S,4R,5R)-2,3,4,5,6-Pentahydroxyhexanoyl Fluoride)

OCC(O)C(O)C(O)C(O)C(F)=O
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INCHI for HMDB0242668 ((2R,3S,4R,5R)-2,3,4,5,6-Pentahydroxyhexanoyl Fluoride)

InChI=1S/C6H11FO6/c7-6(13)5(12)4(11)3(10)2(9)1-8/h2-5,8-12H,1H2
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H11FO6
Average Molecular Weight198.146
Monoisotopic Molecular Weight198.053966237
IUPAC Name2,3,4,5,6-pentahydroxyhexanoyl fluoride
Traditional Name2,3,4,5,6-pentahydroxyhexanoyl fluoride
CAS Registry NumberNot Available
SMILES
OCC(O)C(O)C(O)C(O)C(F)=O
InChI Identifier
InChI=1S/C6H11FO6/c7-6(13)5(12)4(11)3(10)2(9)1-8/h2-5,8-12H,1H2
InChI KeyIJPVCOQVFLNLAP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentMonosaccharides
Alternative Parents
Substituents
  • Monosaccharide
  • Secondary alcohol
  • Halohydrin
  • Fluorohydrin
  • Polyol
  • Acyl halide
  • Acyl fluoride
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organofluoride
  • Organohalogen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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 ID10627884
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21881183
PDB IDNot Available
ChEBI IDNot Available
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 ]