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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:25:19 UTC

Update Date

2021-09-26 23:05:09 UTC

HMDB ID

HMDB0252508

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate

Description

[(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. Based on a literature review very few articles have been published on [(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate. This compound has been identified in human blood as reported by (PMID: 31557052 ). [(2s,3s,4s,5s,6r)-4,5-dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0252508
     RDKit          3D
[(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate
 29 29  0  0  0  0  0  0  0  0999 V2000
   -2.9858   -0.2932   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2072    0.2449    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642    1.2780   -0.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461    0.9130   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5836    2.2204   -1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6742    0.0353    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730    0.6208    0.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952   -0.2678    0.0181 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.8337   -1.0196    1.1744 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722   -1.2428   -1.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936    0.7223   -0.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528   -0.3935    1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4069   -1.5147    2.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889   -0.8859    0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305   -1.4514    1.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910    0.4469   -1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9176   -0.7783   -0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056   -1.1466   -1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9622    0.6391    0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477    0.4367   -1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428    2.8200   -0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5084    2.0328   -1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278    2.8062   -1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951   -0.9123   -0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294    0.1597   -0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022    0.4369    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -2.1561    1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274   -1.6610    0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6520   -2.0896    2.2964 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
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
  6 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14  2  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
M  END


  Mrv1652309112112252D          

 15 15  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 C   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   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 O   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
  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
  3 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252508

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O7S/c1-3-5(8)6(9)7(4(2)13-3)14-15(10,11)12/h3-9H,1-2H3,(H,10,11,12)

> <INCHI_KEY>
NLMDZXKCTWKRSQ-UHFFFAOYSA-N

> <FORMULA>
C7H14O7S

> <MOLECULAR_WEIGHT>
242.24

> <EXACT_MASS>
242.046023965

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.539238095265564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4,5-dihydroxy-2,6-dimethyloxan-3-yl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.68

> <JCHEM_LOGP>
-2.7323966405809

> <ALOGPS_LOGS>
-0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.783934993974437

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7698451776631847

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6096239961513295

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
47.7604

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.57e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4,5-dihydroxy-2,6-dimethyloxan-3-yl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252508
     RDKit          3D
[(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate
 29 29  0  0  0  0  0  0  0  0999 V2000
   -2.9858   -0.2932   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2072    0.2449    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642    1.2780   -0.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461    0.9130   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5836    2.2204   -1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6742    0.0353    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730    0.6208    0.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952   -0.2678    0.0181 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.8337   -1.0196    1.1744 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722   -1.2428   -1.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936    0.7223   -0.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528   -0.3935    1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4069   -1.5147    2.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889   -0.8859    0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305   -1.4514    1.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910    0.4469   -1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9176   -0.7783   -0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056   -1.1466   -1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9622    0.6391    0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477    0.4367   -1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428    2.8200   -0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5084    2.0328   -1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278    2.8062   -1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951   -0.9123   -0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294    0.1597   -0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022    0.4369    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -2.1561    1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274   -1.6610    0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6520   -2.0896    2.2964 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
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
  6 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14  2  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
M  END

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  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0       2.667  -3.080   0.000  0.00  0.00           S+0
HETATM   11  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.897  -4.414   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.437  -1.746   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    4                                                            
CONECT   15    3                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0252508
HETATM    1  C1  UNL     1      -2.986  -0.293  -1.048  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.207   0.245   0.111  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.364   1.278  -0.190  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.146   0.913  -0.708  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.584   2.220  -1.046  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.674   0.035   0.179  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.873   0.621   0.542  1.00  0.00           O  
HETATM    8  S1  UNL     1       3.195  -0.268   0.018  1.00  0.00           S  
HETATM    9  O3  UNL     1       3.834  -1.020   1.174  1.00  0.00           O  
HETATM   10  O4  UNL     1       2.772  -1.243  -1.047  1.00  0.00           O  
HETATM   11  O5  UNL     1       4.394   0.722  -0.619  1.00  0.00           O  
HETATM   12  C6  UNL     1      -0.153  -0.394   1.376  1.00  0.00           C  
HETATM   13  O6  UNL     1       0.407  -1.515   2.012  1.00  0.00           O  
HETATM   14  C7  UNL     1      -1.489  -0.886   0.808  1.00  0.00           C  
HETATM   15  O7  UNL     1      -2.230  -1.451   1.816  1.00  0.00           O  
HETATM   16  H1  UNL     1      -3.291   0.447  -1.785  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.918  -0.778  -0.638  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.406  -1.147  -1.490  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.962   0.639   0.852  1.00  0.00           H  
HETATM   20  H5  UNL     1      -0.348   0.437  -1.707  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.743   2.820  -0.106  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.508   2.033  -1.594  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.128   2.806  -1.665  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.895  -0.912  -0.390  1.00  0.00           H  
HETATM   25  H10 UNL     1       5.229   0.160  -0.636  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.302   0.437   2.096  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.701  -2.156   1.337  1.00  0.00           H  
HETATM   28  H13 UNL     1      -1.227  -1.661   0.050  1.00  0.00           H  
HETATM   29  H14 UNL     1      -1.652  -2.090   2.296  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   14   19
CONECT    3    4
CONECT    4    5    6   20
CONECT    5   21   22   23
CONECT    6    7   12   24
CONECT    7    8
CONECT    8    9    9   10   10
CONECT    8   11
CONECT   11   25
CONECT   12   13   14   26
CONECT   13   27
CONECT   14   15   28
CONECT   15   29
END

HMDB0252508
     RDKit          3D
[(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate
 29 29  0  0  0  0  0  0  0  0999 V2000
   -2.9858   -0.2932   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2072    0.2449    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642    1.2780   -0.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461    0.9130   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5836    2.2204   -1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6742    0.0353    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730    0.6208    0.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952   -0.2678    0.0181 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.8337   -1.0196    1.1744 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722   -1.2428   -1.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936    0.7223   -0.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528   -0.3935    1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4069   -1.5147    2.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889   -0.8859    0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305   -1.4514    1.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910    0.4469   -1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9176   -0.7783   -0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056   -1.1466   -1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9622    0.6391    0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477    0.4367   -1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428    2.8200   -0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5084    2.0328   -1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278    2.8062   -1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951   -0.9123   -0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294    0.1597   -0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022    0.4369    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -2.1561    1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274   -1.6610    0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6520   -2.0896    2.2964 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
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
  6 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14  2  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
[(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfuric acid	Generator
[(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulphate	Generator
[(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulphuric acid	Generator

Chemical Formula

C₇H₁₄O₇S

Average Molecular Weight

242.24

Monoisotopic Molecular Weight

242.046023965

IUPAC Name

(4,5-dihydroxy-2,6-dimethyloxan-3-yl)oxidanesulfonic acid

Traditional Name

(4,5-dihydroxy-2,6-dimethyloxan-3-yl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC1OC(C)C(OS(O)(=O)=O)C(O)C1O

InChI Identifier

InChI=1S/C7H14O7S/c1-3-5(8)6(9)7(4(2)13-3)14-15(10,11)12/h3-9H,1-2H3,(H,10,11,12)

InChI Key

NLMDZXKCTWKRSQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxanes

Sub Class

Not Available

Direct Parent

Oxanes

Alternative Parents

Substituents

Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Organic sulfuric acid or derivatives
Secondary alcohol
1,2-diol
Oxacycle
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.7	ALOGPS
logP	-2.7	ChemAxon
logS	-0.4	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	47.76 m³·mol⁻¹	ChemAxon
Polarizability	21.54 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	152.43	30932474
DeepCCS	[M-H]-	150.072	30932474
DeepCCS	[M-2H]-	183.862	30932474
DeepCCS	[M+Na]+	158.7	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate	CC1OC(C)C(OS(O)(=O)=O)C(O)C1O	3915.9	Standard polar	33892256
[(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate	CC1OC(C)C(OS(O)(=O)=O)C(O)C1O	1772.0	Standard non polar	33892256
[(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate	CC1OC(C)C(OS(O)(=O)=O)C(O)C1O	1879.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate,3TMS,isomer #1	CC1OC(C)C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2010.7	Semi standard non polar	33892256
[(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate,3TMS,isomer #1	CC1OC(C)C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2202.9	Standard non polar	33892256
[(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate,3TMS,isomer #1	CC1OC(C)C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2368.1	Standard polar	33892256
[(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate,3TBDMS,isomer #1	CC1OC(C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2683.4	Semi standard non polar	33892256
[(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate,3TBDMS,isomer #1	CC1OC(C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3059.2	Standard non polar	33892256
[(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate,3TBDMS,isomer #1	CC1OC(C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2657.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00n0-6920000000-c3df58474c74f6212261	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate 10V, Positive-QTOF	splash10-0006-0090000000-2ccf76e0a6c7ed6df9ad	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate 20V, Positive-QTOF	splash10-00bd-7920000000-231657a76c76b88fafca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate 40V, Positive-QTOF	splash10-0595-9000000000-387f7da40d9930793a11	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate 10V, Negative-QTOF	splash10-0006-0090000000-d728b837d4e8db2f07da	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate 20V, Negative-QTOF	splash10-0006-5490000000-bd7fde062a743436e603	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate 40V, Negative-QTOF	splash10-000t-9100000000-3dd868ec7e5610993be7	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146161009

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for [(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate (HMDB0252508)

MOL for HMDB0252508 ([(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate)

3D MOL for HMDB0252508 ([(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate)

3D SDF for HMDB0252508 ([(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate)

3D-SDF for HMDB0252508 ([(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate)

PDB for HMDB0252508 ([(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate)

3D PDB for HMDB0252508 ([(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate)

SMILES for HMDB0252508 ([(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate)

INCHI for HMDB0252508 ([(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate)

Structure for HMDB0252508 ([(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate)

3D Structure for HMDB0252508 ([(2S,3S,4S,5S,6R)-4,5-Dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra