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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:44:53 UTC

Update Date

2022-03-07 02:53:05 UTC

HMDB ID

HMDB0031693

Secondary Accession Numbers

HMDB31693

Metabolite Identification

Common Name

Ethyl (S)-3-hydroxybutyrate glucoside

Description

Ethyl (S)-3-hydroxybutyrate glucoside belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review a small amount of articles have been published on Ethyl (S)-3-hydroxybutyrate glucoside.

Structure

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

HMDB0031693
     RDKit          3D
Ethyl (S)-3-hydroxybutyrate glucoside
 42 42  0  0  0  0  0  0  0  0999 V2000
    6.3471    0.5132    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6487   -0.3968    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502    0.1202   -0.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521    0.4705    0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    0.3164    1.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0905    1.0188   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143   -0.1500   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961   -1.2240   -1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586    0.2163   -0.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1071   -0.0554    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026   -1.0237   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686   -0.6396   -0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0295   -1.7496   -0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5791   -1.9457    0.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5644    0.7023   -0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9713    0.5466   -0.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942    1.3194    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8834    0.7462    1.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231    1.1903    0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806    1.3631    2.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6886    0.8126    1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7457    1.3940    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2365   -0.0602    1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3222   -0.5667   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5299   -1.3901    0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477    1.7596    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769    1.4611   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842   -0.5871    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584   -2.0156   -1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412   -1.7248   -0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -0.7774   -2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5237   -0.5126    1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280   -0.6559   -1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7740   -1.5722   -1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484   -2.6838   -1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9903   -2.8527    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3546    1.3964   -1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3813    1.4618   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5144    2.3868    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8556    0.6087    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208    2.0561    0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0442    0.7233    2.7351 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
M  END

  Mrv0541 05061306042D          

 20 20  0  0  0  0            999 V2000
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  5  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18  3  1  0  0  0  0
 18  8  1  0  0  0  0
 19  6  1  0  0  0  0
 19 12  1  0  0  0  0
 20  7  1  0  0  0  0
 20 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031693

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)CC(C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O8/c1-3-18-8(14)4-6(2)19-12-11(17)10(16)9(15)7(5-13)20-12/h6-7,9-13,15-17H,3-5H2,1-2H3

> <INCHI_KEY>
HEBPYQNXDMDRKR-UHFFFAOYSA-N

> <FORMULA>
C12H22O8

> <MOLECULAR_WEIGHT>
294.2983

> <EXACT_MASS>
294.13146768

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
29.234364502539854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanoate

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-1.6551396343333336

> <ALOGPS_LOGS>
-0.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200093805552886

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21057101863666

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835416895234

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
65.3951

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031693
     RDKit          3D
Ethyl (S)-3-hydroxybutyrate glucoside
 42 42  0  0  0  0  0  0  0  0999 V2000
    6.3471    0.5132    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6487   -0.3968    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502    0.1202   -0.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521    0.4705    0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    0.3164    1.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0905    1.0188   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143   -0.1500   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961   -1.2240   -1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586    0.2163   -0.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1071   -0.0554    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026   -1.0237   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686   -0.6396   -0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0295   -1.7496   -0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5791   -1.9457    0.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5644    0.7023   -0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9713    0.5466   -0.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942    1.3194    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8834    0.7462    1.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231    1.1903    0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806    1.3631    2.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6886    0.8126    1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7457    1.3940    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2365   -0.0602    1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3222   -0.5667   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5299   -1.3901    0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477    1.7596    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769    1.4611   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842   -0.5871    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584   -2.0156   -1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412   -1.7248   -0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -0.7774   -2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5237   -0.5126    1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280   -0.6559   -1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7740   -1.5722   -1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484   -2.6838   -1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9903   -2.8527    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3546    1.3964   -1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3813    1.4618   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5144    2.3868    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8556    0.6087    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208    2.0561    0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0442    0.7233    2.7351 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.671   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      16.004   9.240   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      14.671  11.550   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      12.003  13.090   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      12.003   8.470   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    6                                                            
CONECT    3    1   18                                                       
CONECT    4    6    8                                                       
CONECT    5    7   13                                                       
CONECT    6    2    4   19                                                  
CONECT    7    5    9   20                                                  
CONECT    8    4   14   18                                                  
CONECT    9    7   10   15                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   19   20                                                  
CONECT   13    5                                                            
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16   10                                                            
CONECT   17   11                                                            
CONECT   18    3    8                                                       
CONECT   19    6   12                                                       
CONECT   20    7   12                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0031693
HETATM    1  C1  UNL     1       6.347   0.513   0.965  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.649  -0.397   0.006  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.450   0.120  -0.497  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.352   0.471   0.270  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.426   0.316   1.515  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.091   1.019  -0.293  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.114  -0.150  -0.352  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.696  -1.224  -1.242  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.159   0.216  -0.694  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.107  -0.055   0.314  1.00  0.00           C  
HETATM   11  O4  UNL     1      -2.003  -1.024  -0.083  1.00  0.00           O  
HETATM   12  C8  UNL     1      -2.969  -0.640  -0.950  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.029  -1.750  -0.981  1.00  0.00           C  
HETATM   14  O5  UNL     1      -4.579  -1.946   0.271  1.00  0.00           O  
HETATM   15  C10 UNL     1      -3.564   0.702  -0.739  1.00  0.00           C  
HETATM   16  O6  UNL     1      -4.971   0.547  -0.744  1.00  0.00           O  
HETATM   17  C11 UNL     1      -3.194   1.319   0.569  1.00  0.00           C  
HETATM   18  O7  UNL     1      -3.883   0.746   1.644  1.00  0.00           O  
HETATM   19  C12 UNL     1      -1.723   1.190   0.845  1.00  0.00           C  
HETATM   20  O8  UNL     1      -1.481   1.363   2.212  1.00  0.00           O  
HETATM   21  H1  UNL     1       5.689   0.813   1.804  1.00  0.00           H  
HETATM   22  H2  UNL     1       6.746   1.394   0.415  1.00  0.00           H  
HETATM   23  H3  UNL     1       7.236  -0.060   1.360  1.00  0.00           H  
HETATM   24  H4  UNL     1       6.322  -0.567  -0.871  1.00  0.00           H  
HETATM   25  H5  UNL     1       5.530  -1.390   0.485  1.00  0.00           H  
HETATM   26  H6  UNL     1       1.648   1.760   0.410  1.00  0.00           H  
HETATM   27  H7  UNL     1       2.277   1.461  -1.285  1.00  0.00           H  
HETATM   28  H8  UNL     1       1.084  -0.587   0.675  1.00  0.00           H  
HETATM   29  H9  UNL     1       0.958  -2.016  -1.479  1.00  0.00           H  
HETATM   30  H10 UNL     1       2.541  -1.725  -0.725  1.00  0.00           H  
HETATM   31  H11 UNL     1       2.142  -0.777  -2.175  1.00  0.00           H  
HETATM   32  H12 UNL     1      -0.524  -0.513   1.145  1.00  0.00           H  
HETATM   33  H13 UNL     1      -2.528  -0.656  -1.987  1.00  0.00           H  
HETATM   34  H14 UNL     1      -4.774  -1.572  -1.764  1.00  0.00           H  
HETATM   35  H15 UNL     1      -3.448  -2.684  -1.225  1.00  0.00           H  
HETATM   36  H16 UNL     1      -4.990  -2.853   0.270  1.00  0.00           H  
HETATM   37  H17 UNL     1      -3.355   1.396  -1.579  1.00  0.00           H  
HETATM   38  H18 UNL     1      -5.381   1.462  -0.861  1.00  0.00           H  
HETATM   39  H19 UNL     1      -3.514   2.387   0.546  1.00  0.00           H  
HETATM   40  H20 UNL     1      -4.856   0.609   1.429  1.00  0.00           H  
HETATM   41  H21 UNL     1      -1.221   2.056   0.344  1.00  0.00           H  
HETATM   42  H22 UNL     1      -2.044   0.723   2.735  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   26   27
CONECT    7    8    9   28
CONECT    8   29   30   31
CONECT    9   10
CONECT   10   11   19   32
CONECT   11   12
CONECT   12   13   15   33
CONECT   13   14   34   35
CONECT   14   36
CONECT   15   16   17   37
CONECT   16   38
CONECT   17   18   19   39
CONECT   18   40
CONECT   19   20   41
CONECT   20   42
END

HMDB0031693
     RDKit          3D
Ethyl (S)-3-hydroxybutyrate glucoside
 42 42  0  0  0  0  0  0  0  0999 V2000
    6.3471    0.5132    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6487   -0.3968    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502    0.1202   -0.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521    0.4705    0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    0.3164    1.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0905    1.0188   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143   -0.1500   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961   -1.2240   -1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586    0.2163   -0.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1071   -0.0554    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026   -1.0237   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686   -0.6396   -0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0295   -1.7496   -0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5791   -1.9457    0.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5644    0.7023   -0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9713    0.5466   -0.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942    1.3194    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8834    0.7462    1.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231    1.1903    0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806    1.3631    2.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6886    0.8126    1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7457    1.3940    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2365   -0.0602    1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3222   -0.5667   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5299   -1.3901    0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477    1.7596    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769    1.4611   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842   -0.5871    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584   -2.0156   -1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412   -1.7248   -0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -0.7774   -2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5237   -0.5126    1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280   -0.6559   -1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7740   -1.5722   -1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484   -2.6838   -1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9903   -2.8527    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3546    1.3964   -1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3813    1.4618   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5144    2.3868    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8556    0.6087    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208    2.0561    0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0442    0.7233    2.7351 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Ethyl (S)-3-hydroxybutyric acid glucoside	Generator
Ethyl 3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanoic acid	HMDB

Chemical Formula

C₁₂H₂₂O₈

Average Molecular Weight

294.2983

Monoisotopic Molecular Weight

294.13146768

IUPAC Name

ethyl 3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanoate

Traditional Name

ethyl 3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanoate

CAS Registry Number

Not Available

SMILES

CCOC(=O)CC(C)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C12H22O8/c1-3-18-8(14)4-6(2)19-12-11(17)10(16)9(15)7(5-13)20-12/h6-7,9-13,15-17H,3-5H2,1-2H3

InChI Key

HEBPYQNXDMDRKR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Sugar acid
Oxane
Monosaccharide
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0031693)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031693)

Source

Endogenous

Endogenous (HMDB: HMDB0031693)

Plant

Plant (HMDB: HMDB0031693)

Animal

Animal (HMDB: HMDB0031693)

Exogenous

Food

Food (HMDB: HMDB0031693)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0031693)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031693)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031693)

Lipid metabolism pathway (HMDB: HMDB0031693)

Biochemical process

Lipid transport (HMDB: HMDB0031693)

Role

Biological role

Energy source (HMDB: HMDB0031693)

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
Water Solubility	109 g/L	ALOGPS
logP	-0.93	ALOGPS
logP	-1.7	ChemAxon
logS	-0.43	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	65.4 m³·mol⁻¹	ChemAxon
Polarizability	29.23 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
DarkChem	[M+H]+	168.524	31661259
DarkChem	[M-H]-	164.701	31661259
DeepCCS	[M+H]+	171.616	30932474
DeepCCS	[M-H]-	169.258	30932474
DeepCCS	[M-2H]-	202.143	30932474
DeepCCS	[M+Na]+	177.709	30932474
AllCCS	[M+H]+	169.5	32859911
AllCCS	[M+H-H2O]+	166.4	32859911
AllCCS	[M+NH4]+	172.4	32859911
AllCCS	[M+Na]+	173.2	32859911
AllCCS	[M-H]-	167.7	32859911
AllCCS	[M+Na-2H]-	168.1	32859911
AllCCS	[M+HCOO]-	168.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl (S)-3-hydroxybutyrate glucoside	CCOC(=O)CC(C)OC1OC(CO)C(O)C(O)C1O	3636.9	Standard polar	33892256
Ethyl (S)-3-hydroxybutyrate glucoside	CCOC(=O)CC(C)OC1OC(CO)C(O)C(O)C1O	2196.9	Standard non polar	33892256
Ethyl (S)-3-hydroxybutyrate glucoside	CCOC(=O)CC(C)OC1OC(CO)C(O)C(O)C1O	2158.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ethyl (S)-3-hydroxybutyrate glucoside,1TMS,isomer #1	CCOC(=O)CC(C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2250.7	Semi standard non polar	33892256
Ethyl (S)-3-hydroxybutyrate glucoside,1TMS,isomer #2	CCOC(=O)CC(C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2228.3	Semi standard non polar	33892256
Ethyl (S)-3-hydroxybutyrate glucoside,1TMS,isomer #3	CCOC(=O)CC(C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2223.6	Semi standard non polar	33892256
Ethyl (S)-3-hydroxybutyrate glucoside,1TMS,isomer #4	CCOC(=O)CC(C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2222.8	Semi standard non polar	33892256
Ethyl (S)-3-hydroxybutyrate glucoside,2TMS,isomer #1	CCOC(=O)CC(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2241.0	Semi standard non polar	33892256
Ethyl (S)-3-hydroxybutyrate glucoside,2TMS,isomer #2	CCOC(=O)CC(C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2226.2	Semi standard non polar	33892256
Ethyl (S)-3-hydroxybutyrate glucoside,2TMS,isomer #3	CCOC(=O)CC(C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2217.9	Semi standard non polar	33892256
Ethyl (S)-3-hydroxybutyrate glucoside,2TMS,isomer #4	CCOC(=O)CC(C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2238.1	Semi standard non polar	33892256
Ethyl (S)-3-hydroxybutyrate glucoside,2TMS,isomer #5	CCOC(=O)CC(C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2232.2	Semi standard non polar	33892256
Ethyl (S)-3-hydroxybutyrate glucoside,2TMS,isomer #6	CCOC(=O)CC(C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2225.5	Semi standard non polar	33892256
Ethyl (S)-3-hydroxybutyrate glucoside,3TMS,isomer #1	CCOC(=O)CC(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2241.0	Semi standard non polar	33892256
Ethyl (S)-3-hydroxybutyrate glucoside,3TMS,isomer #2	CCOC(=O)CC(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2221.8	Semi standard non polar	33892256
Ethyl (S)-3-hydroxybutyrate glucoside,3TMS,isomer #3	CCOC(=O)CC(C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2211.2	Semi standard non polar	33892256
Ethyl (S)-3-hydroxybutyrate glucoside,3TMS,isomer #4	CCOC(=O)CC(C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2223.6	Semi standard non polar	33892256
Ethyl (S)-3-hydroxybutyrate glucoside,4TMS,isomer #1	CCOC(=O)CC(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2216.1	Semi standard non polar	33892256
Ethyl (S)-3-hydroxybutyrate glucoside,1TBDMS,isomer #1	CCOC(=O)CC(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	2482.7	Semi standard non polar	33892256
Ethyl (S)-3-hydroxybutyrate glucoside,1TBDMS,isomer #2	CCOC(=O)CC(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2471.1	Semi standard non polar	33892256
Ethyl (S)-3-hydroxybutyrate glucoside,1TBDMS,isomer #3	CCOC(=O)CC(C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2458.3	Semi standard non polar	33892256
Ethyl (S)-3-hydroxybutyrate glucoside,1TBDMS,isomer #4	CCOC(=O)CC(C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2462.0	Semi standard non polar	33892256
Ethyl (S)-3-hydroxybutyrate glucoside,2TBDMS,isomer #1	CCOC(=O)CC(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2704.1	Semi standard non polar	33892256
Ethyl (S)-3-hydroxybutyrate glucoside,2TBDMS,isomer #2	CCOC(=O)CC(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2693.0	Semi standard non polar	33892256
Ethyl (S)-3-hydroxybutyrate glucoside,2TBDMS,isomer #3	CCOC(=O)CC(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2698.9	Semi standard non polar	33892256
Ethyl (S)-3-hydroxybutyrate glucoside,2TBDMS,isomer #4	CCOC(=O)CC(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	2698.4	Semi standard non polar	33892256
Ethyl (S)-3-hydroxybutyrate glucoside,2TBDMS,isomer #5	CCOC(=O)CC(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	2705.3	Semi standard non polar	33892256
Ethyl (S)-3-hydroxybutyrate glucoside,2TBDMS,isomer #6	CCOC(=O)CC(C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2698.4	Semi standard non polar	33892256
Ethyl (S)-3-hydroxybutyrate glucoside,3TBDMS,isomer #1	CCOC(=O)CC(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	2929.3	Semi standard non polar	33892256
Ethyl (S)-3-hydroxybutyrate glucoside,3TBDMS,isomer #2	CCOC(=O)CC(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	2933.6	Semi standard non polar	33892256
Ethyl (S)-3-hydroxybutyrate glucoside,3TBDMS,isomer #3	CCOC(=O)CC(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2920.0	Semi standard non polar	33892256
Ethyl (S)-3-hydroxybutyrate glucoside,3TBDMS,isomer #4	CCOC(=O)CC(C)OC1OC(CO)C(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	2917.2	Semi standard non polar	33892256
Ethyl (S)-3-hydroxybutyrate glucoside,4TBDMS,isomer #1	CCOC(=O)CC(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(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	3133.0	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 - Ethyl (S)-3-hydroxybutyrate glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-03mj-5490000000-80fe305f2eae56cf75b2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl (S)-3-hydroxybutyrate glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-014i-3100390000-49f5ccc0703cc6d03aa0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl (S)-3-hydroxybutyrate glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl (S)-3-hydroxybutyrate glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Ethyl (S)-3-hydroxybutyrate glucoside 10V, Positive-QTOF	splash10-00nb-2970000000-9ef828fe698d3386ad15	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (S)-3-hydroxybutyrate glucoside 20V, Positive-QTOF	splash10-0159-4910000000-a5963bacdeb9cf43b713	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (S)-3-hydroxybutyrate glucoside 40V, Positive-QTOF	splash10-014i-6900000000-a4c2e0623c21cc8f4173	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (S)-3-hydroxybutyrate glucoside 10V, Negative-QTOF	splash10-000y-4790000000-09a269815052899bd230	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (S)-3-hydroxybutyrate glucoside 20V, Negative-QTOF	splash10-01qi-8930000000-402565d767b7d60cc661	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (S)-3-hydroxybutyrate glucoside 40V, Negative-QTOF	splash10-0pc9-9500000000-c74e7a841a67b936c568	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (S)-3-hydroxybutyrate glucoside 10V, Negative-QTOF	splash10-0006-3190000000-a2154b8a4670cee08f0f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (S)-3-hydroxybutyrate glucoside 20V, Negative-QTOF	splash10-06rl-9520000000-ae198a92926027bf37a5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (S)-3-hydroxybutyrate glucoside 40V, Negative-QTOF	splash10-052r-9100000000-f34e65b1f11471a32564	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (S)-3-hydroxybutyrate glucoside 10V, Positive-QTOF	splash10-0012-6950000000-3785abbeea0cacb8bbfb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (S)-3-hydroxybutyrate glucoside 20V, Positive-QTOF	splash10-000j-9600000000-8b612876fddefe1730ee	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (S)-3-hydroxybutyrate glucoside 40V, Positive-QTOF	splash10-0005-9800000000-32cefd6c8b93b7810e22	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB008356

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

76463850

PDB ID

Not Available

ChEBI ID

168793

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Ethyl (S)-3-hydroxybutyrate glucoside (HMDB0031693)

MOL for HMDB0031693 (Ethyl (S)-3-hydroxybutyrate glucoside)

3D MOL for HMDB0031693 (Ethyl (S)-3-hydroxybutyrate glucoside)

3D SDF for HMDB0031693 (Ethyl (S)-3-hydroxybutyrate glucoside)

3D-SDF for HMDB0031693 (Ethyl (S)-3-hydroxybutyrate glucoside)

PDB for HMDB0031693 (Ethyl (S)-3-hydroxybutyrate glucoside)

3D PDB for HMDB0031693 (Ethyl (S)-3-hydroxybutyrate glucoside)

SMILES for HMDB0031693 (Ethyl (S)-3-hydroxybutyrate glucoside)

INCHI for HMDB0031693 (Ethyl (S)-3-hydroxybutyrate glucoside)

Structure for HMDB0031693 (Ethyl (S)-3-hydroxybutyrate glucoside)

3D Structure for HMDB0031693 (Ethyl (S)-3-hydroxybutyrate glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra