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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:17:10 UTC

Update Date

2021-09-26 23:14:46 UTC

HMDB ID

HMDB0258092

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate

Description

3,4,5,6-tetrahydroxyhexan-2-yl 2-hydroxypropanoate belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review very few articles have been published on 3,4,5,6-tetrahydroxyhexan-2-yl 2-hydroxypropanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). [(2s,3s,4r,5r)-3,4,5,6-tetrahydroxyhexan-2-yl] 2-hydroxypropanoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate 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

HMDB0258092
     RDKit          3D
[(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate
 34 33  0  0  0  0  0  0  0  0999 V2000
    4.6156    1.5221   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019    1.0813    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675   -0.1183    1.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963    1.0237    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6791    1.9946   -0.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -0.1754    0.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433   -0.3322   -0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621   -1.4510   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745   -0.7906    0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746    0.1823    1.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059   -1.2414    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254   -2.2551   -0.7681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9093   -0.1634   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1210   -0.8510   -0.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001    0.8329    0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117    1.6831    0.1751 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5660    1.2898    0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567    0.8950   -0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5683    2.6026   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625    1.8342    1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5066   -0.8979    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947    0.5982   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664   -1.4434   -2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984   -2.3988   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4751   -1.3280   -1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635   -1.6865    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180    0.1760    2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309   -1.7153    1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044   -3.1055   -0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5692    0.3122   -1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5702   -0.4324   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7659    0.3496    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559    1.4598    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8920    2.5490   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
M  END


  Mrv1652309112121172D          

 16 15  0  0  0  0            999 V2000
    5.8559    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    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
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258092

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C(=O)OC(C)C(O)C(O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O7/c1-4(11)9(15)16-5(2)7(13)8(14)6(12)3-10/h4-8,10-14H,3H2,1-2H3

> <INCHI_KEY>
WFCVVZULUDBANE-UHFFFAOYSA-N

> <FORMULA>
C9H18O7

> <MOLECULAR_WEIGHT>
238.236

> <EXACT_MASS>
238.10525292

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
22.54912274801783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,6-tetrahydroxyhexan-2-yl 2-hydroxypropanoate

> <ALOGPS_LOGP>
-1.72

> <JCHEM_LOGP>
-2.4904672753333332

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.08672974931348

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.516473360044468

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974210916145081

> <JCHEM_POLAR_SURFACE_AREA>
127.45

> <JCHEM_REFRACTIVITY>
52.2075

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,6-tetrahydroxyhexan-2-yl 2-hydroxypropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258092
     RDKit          3D
[(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate
 34 33  0  0  0  0  0  0  0  0999 V2000
    4.6156    1.5221   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019    1.0813    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675   -0.1183    1.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963    1.0237    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6791    1.9946   -0.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -0.1754    0.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433   -0.3322   -0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621   -1.4510   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745   -0.7906    0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746    0.1823    1.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059   -1.2414    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254   -2.2551   -0.7681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9093   -0.1634   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1210   -0.8510   -0.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001    0.8329    0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117    1.6831    0.1751 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5660    1.2898    0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567    0.8950   -0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5683    2.6026   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625    1.8342    1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5066   -0.8979    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947    0.5982   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664   -1.4434   -2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984   -2.3988   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4751   -1.3280   -1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635   -1.6865    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180    0.1760    2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309   -1.7153    1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044   -3.1055   -0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5692    0.3122   -1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5702   -0.4324   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7659    0.3496    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559    1.4598    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8920    2.5490   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  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      10.931   6.311   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.263   4.001   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       6.930   2.461   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       8.264   6.311   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.597   2.461   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      12.265   4.001   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.598   6.311   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    4                                                            
CONECT   10    3                                                            
CONECT   11    2   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0258092
HETATM    1  C1  UNL     1       4.616   1.522  -0.038  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.502   1.081   0.888  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.867  -0.118   1.446  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.196   1.024   0.192  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.679   1.995  -0.381  1.00  0.00           O  
HETATM    6  O3  UNL     1       1.518  -0.175   0.181  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.243  -0.332  -0.469  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.462  -1.451  -1.467  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.675  -0.791   0.657  1.00  0.00           C  
HETATM   10  O4  UNL     1      -0.675   0.182   1.623  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.006  -1.241   0.190  1.00  0.00           C  
HETATM   12  O5  UNL     1      -1.825  -2.255  -0.768  1.00  0.00           O  
HETATM   13  C8  UNL     1      -2.909  -0.163  -0.356  1.00  0.00           C  
HETATM   14  O6  UNL     1      -4.121  -0.851  -0.662  1.00  0.00           O  
HETATM   15  C9  UNL     1      -3.300   0.833   0.703  1.00  0.00           C  
HETATM   16  O7  UNL     1      -4.312   1.683   0.175  1.00  0.00           O  
HETATM   17  H1  UNL     1       5.566   1.290   0.477  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.557   0.895  -0.942  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.568   2.603  -0.252  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.462   1.834   1.708  1.00  0.00           H  
HETATM   21  H5  UNL     1       3.507  -0.898   0.980  1.00  0.00           H  
HETATM   22  H6  UNL     1      -0.095   0.598  -0.932  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.266  -1.443  -2.295  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.498  -2.399  -0.902  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.475  -1.328  -1.951  1.00  0.00           H  
HETATM   26  H10 UNL     1      -0.163  -1.687   1.100  1.00  0.00           H  
HETATM   27  H11 UNL     1       0.118   0.176   2.196  1.00  0.00           H  
HETATM   28  H12 UNL     1      -2.531  -1.715   1.041  1.00  0.00           H  
HETATM   29  H13 UNL     1      -1.704  -3.105  -0.276  1.00  0.00           H  
HETATM   30  H14 UNL     1      -2.569   0.312  -1.272  1.00  0.00           H  
HETATM   31  H15 UNL     1      -4.570  -0.432  -1.435  1.00  0.00           H  
HETATM   32  H16 UNL     1      -3.766   0.350   1.582  1.00  0.00           H  
HETATM   33  H17 UNL     1      -2.456   1.460   1.071  1.00  0.00           H  
HETATM   34  H18 UNL     1      -3.892   2.549  -0.005  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4   20
CONECT    3   21
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8    9   22
CONECT    8   23   24   25
CONECT    9   10   11   26
CONECT   10   27
CONECT   11   12   13   28
CONECT   12   29
CONECT   13   14   15   30
CONECT   14   31
CONECT   15   16   32   33
CONECT   16   34
END

HMDB0258092
     RDKit          3D
[(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate
 34 33  0  0  0  0  0  0  0  0999 V2000
    4.6156    1.5221   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019    1.0813    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675   -0.1183    1.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963    1.0237    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6791    1.9946   -0.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -0.1754    0.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433   -0.3322   -0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621   -1.4510   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745   -0.7906    0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746    0.1823    1.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059   -1.2414    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254   -2.2551   -0.7681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9093   -0.1634   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1210   -0.8510   -0.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001    0.8329    0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117    1.6831    0.1751 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5660    1.2898    0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567    0.8950   -0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5683    2.6026   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625    1.8342    1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5066   -0.8979    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947    0.5982   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664   -1.4434   -2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984   -2.3988   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4751   -1.3280   -1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635   -1.6865    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180    0.1760    2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309   -1.7153    1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044   -3.1055   -0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5692    0.3122   -1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5702   -0.4324   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7659    0.3496    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559    1.4598    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8920    2.5490   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4,5,6-Tetrahydroxyhexan-2-yl 2-hydroxypropanoic acid	Generator
[(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoic acid	Generator

Chemical Formula

C₉H₁₈O₇

Average Molecular Weight

238.236

Monoisotopic Molecular Weight

238.10525292

IUPAC Name

3,4,5,6-tetrahydroxyhexan-2-yl 2-hydroxypropanoate

Traditional Name

3,4,5,6-tetrahydroxyhexan-2-yl 2-hydroxypropanoate

CAS Registry Number

Not Available

SMILES

CC(O)C(=O)OC(C)C(O)C(O)C(O)CO

InChI Identifier

InChI=1S/C9H18O7/c1-4(11)9(15)16-5(2)7(13)8(14)6(12)3-10/h4-8,10-14H,3H2,1-2H3

InChI Key

WFCVVZULUDBANE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Sugar acid
Monosaccharide
Carboxylic acid ester
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	-2.5	ChemAxon
logS	-0.26	ALOGPS
pKa (Strongest Acidic)	12.52	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	52.21 m³·mol⁻¹	ChemAxon
Polarizability	22.55 Å³	ChemAxon
Number of Rings	0	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]+	147.916	30932474
DeepCCS	[M-H]-	145.558	30932474
DeepCCS	[M-2H]-	179.506	30932474
DeepCCS	[M+Na]+	154.36	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate	CC(O)C(=O)OC(C)C(O)C(O)C(O)CO	3756.2	Standard polar	33892256
[(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate	CC(O)C(=O)OC(C)C(O)C(O)C(O)CO	1906.7	Standard non polar	33892256
[(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate	CC(O)C(=O)OC(C)C(O)C(O)C(O)CO	1836.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-9210000000-7fcb2e60b8793ef96e6e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-05	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

14289866

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate (HMDB0258092)

MOL for HMDB0258092 ([(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate)

3D MOL for HMDB0258092 ([(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate)

3D SDF for HMDB0258092 ([(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate)

3D-SDF for HMDB0258092 ([(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate)

PDB for HMDB0258092 ([(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate)

3D PDB for HMDB0258092 ([(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate)

SMILES for HMDB0258092 ([(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate)

INCHI for HMDB0258092 ([(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate)

Structure for HMDB0258092 ([(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate)

3D Structure for HMDB0258092 ([(2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyhexan-2-yl] 2-hydroxypropanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra