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

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:34:34 UTC
Update Date2021-09-24 05:34:34 UTC
HMDB IDHMDB0303910
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Hydroxyglutaric acid diethyl ester
Descriptiondiethyl 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303910 (2-Hydroxyglutaric acid diethyl ester)


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

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


  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

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

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
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PDB for HMDB0303910 (2-Hydroxyglutaric acid diethyl ester)

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

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
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SMILES for HMDB0303910 (2-Hydroxyglutaric acid diethyl ester)

CCOC(=O)CCC(O)C(=O)OCC
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INCHI for HMDB0303910 (2-Hydroxyglutaric acid diethyl ester)

InChI=1S/C9H16O5/c1-3-13-8(11)6-5-7(10)9(12)14-4-2/h7,10H,3-6H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Hydroxyglutaric acid diethyl esterChEBI
Diethyl 2-hydroxyglutarateChEBI
2-Hydroxyglutarate diethyl esterGenerator
Diethyl 2-hydroxyglutaric acidGenerator
Diethyl 2-hydroxypentanedioic acidGenerator
Chemical FormulaC9H16O5
Average Molecular Weight204.222
Monoisotopic Molecular Weight204.099773615
IUPAC Name1,5-diethyl 2-hydroxypentanedioate
Traditional Name1,5-diethyl 2-hydroxypentanedioate
CAS Registry NumberNot 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 KeyDYLHSDCNOUDICA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty 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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.72ALOGPS
logP0.18ChemAxon
logS-0.7ALOGPS
pKa (Strongest Acidic)12.69ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity48.67 m³·mol⁻¹ChemAxon
Polarizability21.43 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+148.51332859911
AllCCS[M+H-H2O]+144.94232859911
AllCCS[M+Na]+152.78532859911
AllCCS[M+NH4]+151.8332859911
AllCCS[M-H]-147.61732859911
AllCCS[M+Na-2H]-148.9232859911
AllCCS[M+HCOO]-150.43432859911
DeepCCS[M+H]+144.83130932474
DeepCCS[M-H]-142.4330932474
DeepCCS[M-2H]-178.2730932474
DeepCCS[M+Na]+153.63730932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyglutaric acid diethyl ester 10V, Positive-QTOFsplash10-0a4i-0950000000-656b386d605f6e92df052019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyglutaric acid diethyl ester 20V, Positive-QTOFsplash10-0a4j-8900000000-f65d7f499deba66544512019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyglutaric acid diethyl ester 40V, Positive-QTOFsplash10-054t-9300000000-b2150293324333f702b72019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyglutaric acid diethyl ester 10V, Negative-QTOFsplash10-0pb9-1950000000-12a9798971edee84b4872019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyglutaric acid diethyl ester 20V, Negative-QTOFsplash10-0a4s-5910000000-9026434a61ef4d60fd9d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyglutaric acid diethyl ester 40V, Negative-QTOFsplash10-000j-9200000000-cdb510a1218a6d0de60d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyglutaric acid diethyl ester 10V, Positive-QTOFsplash10-0a5i-3920000000-9c4906b872dd8e7ebf642021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyglutaric acid diethyl ester 20V, Positive-QTOFsplash10-0ly5-9800000000-02190a3e82254d10fe812021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyglutaric acid diethyl ester 40V, Positive-QTOFsplash10-052e-9000000000-e7402637678ded26d1712021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyglutaric acid diethyl ester 10V, Negative-QTOFsplash10-0pbi-1920000000-9517b817b2b327cc02c42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyglutaric acid diethyl ester 20V, Negative-QTOFsplash10-052r-7900000000-89aafbc199afcf69d4fa2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyglutaric acid diethyl ester 40V, Negative-QTOFsplash10-0kg9-9200000000-5a6b83aa508d359a0b452021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029763
KNApSAcK IDNot Available
Chemspider ID13752979
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13270883
PDB IDNot Available
ChEBI ID87295
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available