MiMeDB: Showing metabocard for Diethyl methylsuccinate (MMDBc0047681)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:37:36 UTC

Update Date

2024-04-30 20:28:43 UTC

Metabolite ID

MMDBc0047681

Metabolite Identification

Common Name

Diethyl methylsuccinate

Description

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

Structure

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

HMDB0059814
     RDKit          3D
Diethyl methylsuccinate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.6350    0.5129   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779   -0.6219    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -0.3206    0.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799   -0.1449   -0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170   -0.2729   -1.8508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4452    0.1754   -1.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395    0.2388    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706   -1.0551    1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713    0.6187    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598    1.6584    0.7841 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846   -0.1140   -0.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9405    0.1899   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7011    0.2596    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5735    0.6450    0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987    0.2946   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0383    1.4499   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1428   -0.6703    1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091   -1.6065    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113   -0.6328   -1.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324    1.1019   -1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273    1.0148    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476   -1.5933    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6788   -1.6803    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1741   -0.7701    2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1090    1.1156   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3948   -0.6459   -1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7773    0.0882    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704    1.2879    1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4123   -0.5229    1.3594 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  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
  8 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

HMDB0059814
     RDKit          3D
Diethyl methylsuccinate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.6350    0.5129   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779   -0.6219    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -0.3206    0.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799   -0.1449   -0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170   -0.2729   -1.8508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4452    0.1754   -1.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395    0.2388    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706   -1.0551    1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713    0.6187    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598    1.6584    0.7841 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846   -0.1140   -0.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9405    0.1899   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7011    0.2596    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5735    0.6450    0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987    0.2946   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0383    1.4499   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1428   -0.6703    1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091   -1.6065    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113   -0.6328   -1.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324    1.1019   -1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273    1.0148    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476   -1.5933    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6788   -1.6803    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1741   -0.7701    2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1090    1.1156   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3948   -0.6459   -1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7773    0.0882    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704    1.2879    1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4123   -0.5229    1.3594 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  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
  8 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                                 07-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-MAR-13         0                                  
HETATM    1  C   UNK     0       3.493  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.496  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.161  -0.357   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.826  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.162  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.827  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.161  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.495  -2.667   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.494  -0.357   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      11.495  -4.207   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.160  -2.667   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      12.828  -1.897   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    7                                                            
CONECT    4    1   12                                                       
CONECT    5    2   13                                                       
CONECT    6    7    8                                                       
CONECT    7    3    6    9                                                  
CONECT    8    6   10   12                                                  
CONECT    9    7   11   13                                                  
CONECT   10    8                                                            
CONECT   11    9                                                            
CONECT   12    4    8                                                       
CONECT   13    5    9                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0059814
HETATM    1  C1  UNL     1      -4.635   0.513  -0.193  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.878  -0.622   0.463  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.508  -0.321   0.394  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.880  -0.145  -0.811  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.617  -0.273  -1.851  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.445   0.175  -1.005  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.240   0.239   0.331  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.171  -1.055   1.097  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.671   0.619   0.213  1.00  0.00           C  
HETATM   10  O3  UNL     1       2.060   1.658   0.784  1.00  0.00           O  
HETATM   11  O4  UNL     1       2.585  -0.114  -0.492  1.00  0.00           O  
HETATM   12  C8  UNL     1       3.940   0.190  -0.641  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.701   0.260   0.649  1.00  0.00           C  
HETATM   14  H1  UNL     1      -5.573   0.645   0.372  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.899   0.295  -1.244  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.038   1.450  -0.158  1.00  0.00           H  
HETATM   17  H4  UNL     1      -4.143  -0.670   1.555  1.00  0.00           H  
HETATM   18  H5  UNL     1      -4.109  -1.607   0.022  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.011  -0.633  -1.628  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.332   1.102  -1.563  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.327   1.015   0.911  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.148  -1.593   0.923  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.679  -1.680   0.817  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.174  -0.770   2.188  1.00  0.00           H  
HETATM   25  H12 UNL     1       4.109   1.116  -1.204  1.00  0.00           H  
HETATM   26  H13 UNL     1       4.395  -0.646  -1.244  1.00  0.00           H  
HETATM   27  H14 UNL     1       5.777   0.088   0.407  1.00  0.00           H  
HETATM   28  H15 UNL     1       4.670   1.288   1.097  1.00  0.00           H  
HETATM   29  H16 UNL     1       4.412  -0.523   1.359  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    9   21
CONECT    8   22   23   24
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   25   26
CONECT   13   27   28   29
END

HMDB0059814
     RDKit          3D
Diethyl methylsuccinate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.6350    0.5129   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779   -0.6219    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -0.3206    0.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799   -0.1449   -0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170   -0.2729   -1.8508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4452    0.1754   -1.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395    0.2388    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706   -1.0551    1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713    0.6187    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598    1.6584    0.7841 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846   -0.1140   -0.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9405    0.1899   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7011    0.2596    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5735    0.6450    0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987    0.2946   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0383    1.4499   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1428   -0.6703    1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091   -1.6065    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113   -0.6328   -1.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324    1.1019   -1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273    1.0148    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476   -1.5933    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6788   -1.6803    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1741   -0.7701    2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1090    1.1156   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3948   -0.6459   -1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7773    0.0882    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704    1.2879    1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4123   -0.5229    1.3594 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  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
  8 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

Synonyms

Value	Source
Diethyl methylsuccinic acid	Generator
1,4-Diethyl 2-methylbutanedioic acid	Generator

Molecular Formula

C₉H₁₆O₄

Average Mass

188.2209

Monoisotopic Mass

188.104859

IUPAC Name

1,4-diethyl 2-methylbutanedioate

Traditional Name

1,4-diethyl 2-methylbutanedioate

CAS Registry Number

Not Available

SMILES

CCOC(=O)CC(C)C(=O)OCC

InChI Identifier

InChI=1S/C9H16O4/c1-4-12-8(10)6-7(3)9(11)13-5-2/h7H,4-6H2,1-3H3

InChI Key

XHLXMRJWRKQMCP-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

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	11.2 g/L	ALOGPS
logP	1.66	ALOGPS
logP	1.15	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Basic)	-6.8	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	7	ChemAxon
Refractivity	47.15 m³·mol⁻¹	ChemAxon
Polarizability	20.13 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-7900000000-ec6d3cb3ecececa5c25b	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000l-1900000000-506e6b8a4560dd854b9b	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f75-9700000000-8f45bf703570bd92889c	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-9100000000-e680d14274365a876161	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000l-1900000000-d5078fc90bad5ba41b3f	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kn-6900000000-1aeb9fa3d917db28857e	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kk-9300000000-8988614e16f31912255c	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01b9-6900000000-8005806b0b25d535eff5	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01b9-9500000000-ea19cd3080f217830037	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-2112ac211a17d30c90ad	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-4900000000-97df0940404b2a8e2589	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014j-9300000000-2489eb8faec29649faef	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01bi-9000000000-5642f2d0723588b1a216	2021-09-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0059814

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

107321

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [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. doi: 10.1194/jlr.R600022-JLR200. 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. doi: 10.1194/jlr.R700005-JLR200. 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 methylsuccinate (MMDBc0047681)

MOL for #<Metabolite:0x00007fecec00e930>

3D MOL for #<Metabolite:0x00007fecec00e930>

3D SDF for #<Metabolite:0x00007fecec00e930>

3D-SDF for #<Metabolite:0x00007fecec00e930>

PDB for #<Metabolite:0x00007fecec00e930>

3D PDB for #<Metabolite:0x00007fecec00e930>

SMILES for #<Metabolite:0x00007fecec00e930>

INCHI for #<Metabolite:0x00007fecec00e930>

Structure for #<Metabolite:0x00007fecec00e930>

3D Structure for #<Metabolite:0x00007fecec00e930>