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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 05:34:34 UTC

Update Date

2021-09-24 05:34:34 UTC

HMDB ID

HMDB0303910

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Hydroxyglutaric acid diethyl ester

Description

diethyl 2-hydroxypentanedioate, also known as 2-hydroxyglutarate diethyl ester or diethyl 2-hydroxyglutaric acid, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on diethyl 2-hydroxypentanedioate.

Structure

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

HMDB0303910
     RDKit          3D
2-Hydroxyglutaric acid diethyl ester
 30 29  0  0  0  0  0  0  0  0999 V2000
   -5.5766    0.2107    0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1621    0.7677    0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301   -0.2953    0.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403   -0.0662   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003    1.1150    0.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820   -1.1639   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610   -0.8350   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752   -0.6048    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675    0.4149    1.4210 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524   -0.4185    0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9577   -1.3570    0.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0702    0.6489    1.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4862    0.6529    0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645    0.5814   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1324    0.6937    1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1203    0.2595   -0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5202   -0.8935    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8380    1.0904    1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1861    1.5798   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3761   -1.4514   -1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869   -2.0547    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718   -1.6440   -1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172    0.0875   -1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731   -1.5584    1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9009    1.1952    1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9417   -0.2607    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567    1.5327    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4823    1.2694   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    0.9534   -1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279   -0.4496   -1.0104 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
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
M  END

  Mrv1533007151515392D          

 14 13  0  0  0  0            999 V2000
    3.8230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 13  3  1  0  0  0  0
 13  8  1  0  0  0  0
 14  4  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303910

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)CCC(O)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O5/c1-3-13-8(11)6-5-7(10)9(12)14-4-2/h7,10H,3-6H2,1-2H3

> <INCHI_KEY>
DYLHSDCNOUDICA-UHFFFAOYSA-N

> <FORMULA>
C9H16O5

> <MOLECULAR_WEIGHT>
204.222

> <EXACT_MASS>
204.099773615

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.42926919276455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,5-diethyl 2-hydroxypentanedioate

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.1804237983333333

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.685854766233543

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8110071252494473

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
48.665600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,5-diethyl 2-hydroxypentanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303910
     RDKit          3D
2-Hydroxyglutaric acid diethyl ester
 30 29  0  0  0  0  0  0  0  0999 V2000
   -5.5766    0.2107    0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1621    0.7677    0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301   -0.2953    0.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403   -0.0662   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003    1.1150    0.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820   -1.1639   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610   -0.8350   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752   -0.6048    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675    0.4149    1.4210 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524   -0.4185    0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9577   -1.3570    0.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0702    0.6489    1.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4862    0.6529    0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645    0.5814   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1324    0.6937    1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1203    0.2595   -0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5202   -0.8935    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8380    1.0904    1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1861    1.5798   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3761   -1.4514   -1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869   -2.0547    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718   -1.6440   -1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172    0.0875   -1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731   -1.5584    1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9009    1.1952    1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9417   -0.2607    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567    1.5327    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4823    1.2694   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    0.9534   -1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279   -0.4496   -1.0104 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
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
M  END

HEADER    PROTEIN                                 15-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUL-15         0                                  
HETATM    1  C   UNK     0       7.136  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.473  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.470  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.139  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.805  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.471  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.138  -3.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.137  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.472  -4.001   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      15.138  -1.691   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      11.137  -5.541   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      16.472  -5.541   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       9.804  -3.231   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      17.806  -3.231   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1   13                                                       
CONECT    4    2   14                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9   10                                                  
CONECT    8    6   11   13                                                  
CONECT    9    7   12   14                                                  
CONECT   10    7                                                            
CONECT   11    8                                                            
CONECT   12    9                                                            
CONECT   13    3    8                                                       
CONECT   14    4    9                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0303910
HETATM    1  C1  UNL     1      -5.577   0.211   0.648  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.162   0.768   0.495  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.330  -0.295   0.059  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.940  -0.066  -0.173  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.600   1.115   0.048  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.082  -1.164  -0.624  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.361  -0.835  -0.612  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.875  -0.605   0.780  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.268   0.415   1.421  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.352  -0.418   0.641  1.00  0.00           C  
HETATM   11  O4  UNL     1       2.958  -1.357   0.054  1.00  0.00           O  
HETATM   12  O5  UNL     1       3.070   0.649   1.084  1.00  0.00           O  
HETATM   13  C8  UNL     1       4.486   0.653   0.861  1.00  0.00           C  
HETATM   14  C9  UNL     1       4.665   0.581  -0.651  1.00  0.00           C  
HETATM   15  H1  UNL     1      -6.132   0.694   1.462  1.00  0.00           H  
HETATM   16  H2  UNL     1      -6.120   0.260  -0.340  1.00  0.00           H  
HETATM   17  H3  UNL     1      -5.520  -0.894   0.878  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.838   1.090   1.492  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.186   1.580  -0.250  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.376  -1.451  -1.668  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.287  -2.055   0.027  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.972  -1.644  -1.127  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.517   0.088  -1.249  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.773  -1.558   1.390  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.901   1.195   1.464  1.00  0.00           H  
HETATM   26  H12 UNL     1       4.942  -0.261   1.298  1.00  0.00           H  
HETATM   27  H13 UNL     1       4.957   1.533   1.305  1.00  0.00           H  
HETATM   28  H14 UNL     1       5.482   1.269  -0.944  1.00  0.00           H  
HETATM   29  H15 UNL     1       3.745   0.953  -1.171  1.00  0.00           H  
HETATM   30  H16 UNL     1       4.828  -0.450  -1.010  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9   10   24
CONECT    9   25
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   26   27
CONECT   14   28   29   30
END

HMDB0303910
     RDKit          3D
2-Hydroxyglutaric acid diethyl ester
 30 29  0  0  0  0  0  0  0  0999 V2000
   -5.5766    0.2107    0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1621    0.7677    0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301   -0.2953    0.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403   -0.0662   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003    1.1150    0.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820   -1.1639   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610   -0.8350   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752   -0.6048    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675    0.4149    1.4210 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524   -0.4185    0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9577   -1.3570    0.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0702    0.6489    1.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4862    0.6529    0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645    0.5814   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1324    0.6937    1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1203    0.2595   -0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5202   -0.8935    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8380    1.0904    1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1861    1.5798   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3761   -1.4514   -1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869   -2.0547    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718   -1.6440   -1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172    0.0875   -1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731   -1.5584    1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9009    1.1952    1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9417   -0.2607    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567    1.5327    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4823    1.2694   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    0.9534   -1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279   -0.4496   -1.0104 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
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hydroxyglutaric acid diethyl ester	ChEBI
Diethyl 2-hydroxyglutarate	ChEBI
2-Hydroxyglutarate diethyl ester	Generator
Diethyl 2-hydroxyglutaric acid	Generator
Diethyl 2-hydroxypentanedioic acid	Generator

Chemical Formula

C₉H₁₆O₅

Average Molecular Weight

204.222

Monoisotopic Molecular Weight

204.099773615

IUPAC Name

1,5-diethyl 2-hydroxypentanedioate

Traditional Name

1,5-diethyl 2-hydroxypentanedioate

CAS Registry Number

Not Available

SMILES

CCOC(=O)CCC(O)C(=O)OCC

InChI Identifier

InChI=1S/C9H16O5/c1-3-13-8(11)6-5-7(10)9(12)14-4-2/h7,10H,3-6H2,1-2H3

InChI Key

DYLHSDCNOUDICA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

diester (CHEBI:87295 )

Ontology

Exogenous (HMDB: HMDB0303910)

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	0.72	ALOGPS
logP	0.18	ChemAxon
logS	-0.7	ALOGPS
pKa (Strongest Acidic)	12.69	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	48.67 m³·mol⁻¹	ChemAxon
Polarizability	21.43 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
AllCCS	[M+H]+	148.513	32859911
AllCCS	[M+H-H2O]+	144.942	32859911
AllCCS	[M+Na]+	152.785	32859911
AllCCS	[M+NH4]+	151.83	32859911
AllCCS	[M-H]-	147.617	32859911
AllCCS	[M+Na-2H]-	148.92	32859911
AllCCS	[M+HCOO]-	150.434	32859911
DeepCCS	[M+H]+	144.831	30932474
DeepCCS	[M-H]-	142.43	30932474
DeepCCS	[M-2H]-	178.27	30932474
DeepCCS	[M+Na]+	153.637	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyglutaric acid diethyl ester 10V, Positive-QTOF	splash10-0a4i-0950000000-656b386d605f6e92df05	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyglutaric acid diethyl ester 20V, Positive-QTOF	splash10-0a4j-8900000000-f65d7f499deba6654451	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyglutaric acid diethyl ester 40V, Positive-QTOF	splash10-054t-9300000000-b2150293324333f702b7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyglutaric acid diethyl ester 10V, Negative-QTOF	splash10-0pb9-1950000000-12a9798971edee84b487	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyglutaric acid diethyl ester 20V, Negative-QTOF	splash10-0a4s-5910000000-9026434a61ef4d60fd9d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyglutaric acid diethyl ester 40V, Negative-QTOF	splash10-000j-9200000000-cdb510a1218a6d0de60d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyglutaric acid diethyl ester 10V, Positive-QTOF	splash10-0a5i-3920000000-9c4906b872dd8e7ebf64	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyglutaric acid diethyl ester 20V, Positive-QTOF	splash10-0ly5-9800000000-02190a3e82254d10fe81	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyglutaric acid diethyl ester 40V, Positive-QTOF	splash10-052e-9000000000-e7402637678ded26d171	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyglutaric acid diethyl ester 10V, Negative-QTOF	splash10-0pbi-1920000000-9517b817b2b327cc02c4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyglutaric acid diethyl ester 20V, Negative-QTOF	splash10-052r-7900000000-89aafbc199afcf69d4fa	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyglutaric acid diethyl ester 40V, Negative-QTOF	splash10-0kg9-9200000000-5a6b83aa508d359a0b45	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB029763

KNApSAcK ID

Not Available

Chemspider ID

13752979

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13270883

PDB ID

Not Available

ChEBI ID

87295

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

Not Available

Showing metabocard for 2-Hydroxyglutaric acid diethyl ester (HMDB0303910)

MOL for HMDB0303910 (2-Hydroxyglutaric acid diethyl ester)

3D MOL for HMDB0303910 (2-Hydroxyglutaric acid diethyl ester)

3D SDF for HMDB0303910 (2-Hydroxyglutaric acid diethyl ester)

3D-SDF for HMDB0303910 (2-Hydroxyglutaric acid diethyl ester)

PDB for HMDB0303910 (2-Hydroxyglutaric acid diethyl ester)

3D PDB for HMDB0303910 (2-Hydroxyglutaric acid diethyl ester)

SMILES for HMDB0303910 (2-Hydroxyglutaric acid diethyl ester)

INCHI for HMDB0303910 (2-Hydroxyglutaric acid diethyl ester)

Structure for HMDB0303910 (2-Hydroxyglutaric acid diethyl ester)

3D Structure for HMDB0303910 (2-Hydroxyglutaric acid diethyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra