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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-03-07 21:34:36 UTC

Update Date

2023-02-21 17:29:33 UTC

HMDB ID

HMDB0059879

Secondary Accession Numbers

HMDB59879

Metabolite Identification

Common Name

Diethyl glutarate

Description

Diethyl glutarate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Diethyl glutarate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0059879
     RDKit          3D
Diethyl glutarate
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.4831    1.7722   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3925    0.3032   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981   -0.0372   -0.2631 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5862   -1.3346   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775   -2.1848    0.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849   -1.7815    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -0.6947   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821   -1.2735   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2175   -0.2222   -0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923    0.9615   -0.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487   -0.5366   -0.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6053    0.3280   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7242    1.4774    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4658    1.9559   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292    2.0512   -1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4549    2.3238    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8239    0.0764    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709   -0.2892   -0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093   -2.6545   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663   -2.1746    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818    0.0668    0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399   -0.1696   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841   -2.0608   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014   -1.6905    0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5360    0.6952   -1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5544   -0.2695   -0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4673    1.1961    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625    2.3826   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7931    1.7836    0.1642 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
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
M  END

HMDB0059879
     RDKit          3D
Diethyl glutarate
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.4831    1.7722   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3925    0.3032   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981   -0.0372   -0.2631 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5862   -1.3346   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775   -2.1848    0.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849   -1.7815    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -0.6947   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821   -1.2735   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2175   -0.2222   -0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923    0.9615   -0.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487   -0.5366   -0.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6053    0.3280   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7242    1.4774    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4658    1.9559   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292    2.0512   -1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4549    2.3238    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8239    0.0764    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709   -0.2892   -0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093   -2.6545   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663   -2.1746    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818    0.0668    0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399   -0.1696   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841   -2.0608   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014   -1.6905    0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5360    0.6952   -1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5544   -0.2695   -0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4673    1.1961    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625    2.3826   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7931    1.7836    0.1642 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
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
M  END

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         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      11.137  -5.541   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      16.472  -5.541   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       9.804  -3.231   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      17.806  -3.231   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1   12                                                       
CONECT    4    2   13                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10   12                                                  
CONECT    9    7   11   13                                                  
CONECT   10    8                                                            
CONECT   11    9                                                            
CONECT   12    3    8                                                       
CONECT   13    4    9                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0059879
HETATM    1  C1  UNL     1       4.483   1.772  -0.562  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.393   0.303  -0.251  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.998  -0.037  -0.263  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.586  -1.335  -0.009  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.477  -2.185   0.229  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.185  -1.782   0.002  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.205  -0.695  -0.291  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.182  -1.274  -0.251  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.218  -0.222  -0.540  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.892   0.961  -0.774  1.00  0.00           O  
HETATM   11  O4  UNL     1      -3.549  -0.537  -0.554  1.00  0.00           O  
HETATM   12  C8  UNL     1      -4.605   0.328  -0.803  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.724   1.477   0.140  1.00  0.00           C  
HETATM   14  H1  UNL     1       5.466   1.956  -1.071  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.629   2.051  -1.208  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.455   2.324   0.401  1.00  0.00           H  
HETATM   17  H4  UNL     1       4.824   0.076   0.763  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.971  -0.289  -0.966  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.009  -2.655  -0.680  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.966  -2.175   1.028  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.282   0.067   0.538  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.440  -0.170  -1.213  1.00  0.00           H  
HETATM   23  H10 UNL     1      -1.284  -2.061  -1.024  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.401  -1.690   0.730  1.00  0.00           H  
HETATM   25  H12 UNL     1      -4.536   0.695  -1.840  1.00  0.00           H  
HETATM   26  H13 UNL     1      -5.554  -0.269  -0.736  1.00  0.00           H  
HETATM   27  H14 UNL     1      -4.467   1.196   1.188  1.00  0.00           H  
HETATM   28  H15 UNL     1      -4.162   2.383  -0.190  1.00  0.00           H  
HETATM   29  H16 UNL     1      -5.793   1.784   0.164  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   19   20
CONECT    7    8   21   22
CONECT    8    9   23   24
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   25   26
CONECT   13   27   28   29
END

HMDB0059879
     RDKit          3D
Diethyl glutarate
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.4831    1.7722   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3925    0.3032   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981   -0.0372   -0.2631 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5862   -1.3346   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775   -2.1848    0.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849   -1.7815    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -0.6947   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821   -1.2735   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2175   -0.2222   -0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923    0.9615   -0.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487   -0.5366   -0.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6053    0.3280   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7242    1.4774    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4658    1.9559   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292    2.0512   -1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4549    2.3238    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8239    0.0764    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709   -0.2892   -0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093   -2.6545   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663   -2.1746    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818    0.0668    0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399   -0.1696   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841   -2.0608   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014   -1.6905    0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5360    0.6952   -1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5544   -0.2695   -0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4673    1.1961    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625    2.3826   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7931    1.7836    0.1642 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
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Diethyl 1,3-propanedicarboxylate	ChEBI
Glutaric acid diethyl ester	ChEBI
Diethyl 1,3-propanedicarboxylic acid	Generator
Glutarate diethyl ester	Generator
Diethyl glutaric acid	Generator

Chemical Formula

C₉H₁₆O₄

Average Molecular Weight

188.2209

Monoisotopic Molecular Weight

188.104859

IUPAC Name

1,5-diethyl pentanedioate

Traditional Name

diethyl glutarate

CAS Registry Number

Not Available

SMILES

CCOC(=O)CCCC(=O)OCC

InChI Identifier

InChI=1S/C9H16O4/c1-3-12-8(10)6-5-7-9(11)13-4-2/h3-7H2,1-2H3

InChI Key

OUWSNHWQZPEFEX-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
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

diester (CHEBI:87319 )

Ontology

Not Available

Not Available

Not Available

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
Water Solubility	7.14 g/L	ALOGPS
logP	1.62	ALOGPS
logP	1.05	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	47.17 m³·mol⁻¹	ChemAxon
Polarizability	20.33 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
DarkChem	[M+H]+	143.893	31661259
DarkChem	[M-H]-	142.616	31661259
DeepCCS	[M+H]+	146.143	30932474
DeepCCS	[M-H]-	143.844	30932474
DeepCCS	[M-2H]-	177.359	30932474
DeepCCS	[M+Na]+	151.887	30932474
AllCCS	[M+H]+	145.1	32859911
AllCCS	[M+H-H2O]+	141.4	32859911
AllCCS	[M+NH4]+	148.5	32859911
AllCCS	[M+Na]+	149.5	32859911
AllCCS	[M-H]-	145.4	32859911
AllCCS	[M+Na-2H]-	147.0	32859911
AllCCS	[M+HCOO]-	148.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diethyl glutarate	[H]C([H])([H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])([H])[H]	1858.9	Standard polar	33892256
Diethyl glutarate	[H]C([H])([H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])([H])[H]	1268.0	Standard non polar	33892256
Diethyl glutarate	[H]C([H])([H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])([H])[H]	1025.0	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 - Diethyl glutarate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00or-9700000000-038a694197bcfc701753	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diethyl glutarate 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 - Diethyl glutarate 10V, Positive-QTOF	splash10-000i-0900000000-27a0e67f5d1ff2d7cff4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl glutarate 20V, Positive-QTOF	splash10-000e-5900000000-ea48eaf86e1ad8a4a2bc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl glutarate 40V, Positive-QTOF	splash10-004m-9000000000-244afd8d83f25592c669	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl glutarate 10V, Negative-QTOF	splash10-000l-1900000000-96eabaa4c467fc40859c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl glutarate 20V, Negative-QTOF	splash10-000m-6900000000-95a0ab5e325397c2cd18	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl glutarate 40V, Negative-QTOF	splash10-0002-9100000000-1b16d0a1d961ef1f1c94	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl glutarate 10V, Positive-QTOF	splash10-000l-2900000000-a2d3b7bd5ee91b4b34cb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl glutarate 20V, Positive-QTOF	splash10-01bd-9300000000-362983444a23de300cf4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl glutarate 40V, Positive-QTOF	splash10-052f-9000000000-8dd9534327c459efa086	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl glutarate 10V, Negative-QTOF	splash10-014v-1900000000-b94b99a62aab0d8c0e93	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl glutarate 20V, Negative-QTOF	splash10-0002-9200000000-25cd7eb5b94e64befc2b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl glutarate 40V, Negative-QTOF	splash10-00kb-9100000000-4fbb83a413ef40ba8e36	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13163

PDB ID

Not Available

ChEBI ID

87319

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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Diethyl glutarate (HMDB0059879)

MOL for HMDB0059879 (Diethyl glutarate)

3D MOL for HMDB0059879 (Diethyl glutarate)

3D SDF for HMDB0059879 (Diethyl glutarate)

3D-SDF for HMDB0059879 (Diethyl glutarate)

PDB for HMDB0059879 (Diethyl glutarate)

3D PDB for HMDB0059879 (Diethyl glutarate)

SMILES for HMDB0059879 (Diethyl glutarate)

INCHI for HMDB0059879 (Diethyl glutarate)

Structure for HMDB0059879 (Diethyl glutarate)

3D Structure for HMDB0059879 (Diethyl glutarate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra