Showing metabocard for Diethyl butanedioate (MMDBc0033427)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:48:09 UTC
Update Date2022-08-31 22:36:01 UTC
Metabolite IDMMDBc0033427
Metabolite Identification
Common NameDiethyl butanedioate
DescriptionDiethyl succinate, also known as diethyl butanedioate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives from a fatty acid.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000560be2028980>


  Mrv1652305271900092D          

 12 11  0  0  0  0            999 V2000
    1.8711   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    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  2  0  0  0  0
 10  8  2  0  0  0  0
 11  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x0000560be2028980>

HMDB0033838
     RDKit          3D
Diethyl succinate
 26 25  0  0  0  0  0  0  0  0999 V2000
    4.5567   -0.0956    0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0777   -0.6856   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154   -0.9709   -0.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441    0.0224   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782    1.1864   -0.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887   -0.3021   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582    1.0039   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263    0.7762   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719    1.7680   -0.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208   -0.4610   -0.5146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9501   -0.5945   -0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4792   -0.1405    0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    1.0226    0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083   -0.3170    1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5851   -0.5074    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    0.0077   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6183   -1.6507   -0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354   -0.6702   -1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -0.9835    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452    1.7255   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464    1.4930    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3508    0.0715   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2336   -1.6236   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2638    0.6239    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479    0.3257    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8110   -1.0244    1.4484 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  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
M  END
Download

3D SDF for #<Metabolite:0x0000560be2028980>


  Mrv1652305271900092D          

 12 11  0  0  0  0            999 V2000
    1.8711   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    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  2  0  0  0  0
 10  8  2  0  0  0  0
 11  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033427

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3

> <INCHI_KEY>
DKMROQRQHGEIOW-UHFFFAOYSA-N

> <FORMULA>
C8H14O4

> <MOLECULAR_WEIGHT>
174.1944

> <EXACT_MASS>
174.089208936

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.375993795986282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-diethyl butanedioate

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
0.6069210539999994

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.736860501786882

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
42.57240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethyl succinate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x0000560be2028980>

HMDB0033838
     RDKit          3D
Diethyl succinate
 26 25  0  0  0  0  0  0  0  0999 V2000
    4.5567   -0.0956    0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0777   -0.6856   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154   -0.9709   -0.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441    0.0224   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782    1.1864   -0.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887   -0.3021   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582    1.0039   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263    0.7762   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719    1.7680   -0.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208   -0.4610   -0.5146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9501   -0.5945   -0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4792   -0.1405    0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    1.0226    0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083   -0.3170    1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5851   -0.5074    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    0.0077   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6183   -1.6507   -0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354   -0.6702   -1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -0.9835    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452    1.7255   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464    1.4930    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3508    0.0715   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2336   -1.6236   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2638    0.6239    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479    0.3257    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8110   -1.0244    1.4484 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  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
M  END
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PDB for #<Metabolite:0x0000560be2028980>

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         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       4.826  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.162  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.827  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.161  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.495  -2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.494  -0.357   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      11.495  -4.207   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.160  -2.667   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      12.828  -1.897   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1   11                                                       
CONECT    4    2   12                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9   11                                                  
CONECT    8    6   10   12                                                  
CONECT    9    7                                                            
CONECT   10    8                                                            
CONECT   11    3    7                                                       
CONECT   12    4    8                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for #<Metabolite:0x0000560be2028980>

COMPND    HMDB0033838
HETATM    1  C1  UNL     1       4.557  -0.096   0.644  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.078  -0.686  -0.652  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.715  -0.971  -0.679  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.744   0.022  -0.497  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.178   1.186  -0.308  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.289  -0.302  -0.530  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.458   1.004  -0.299  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.926   0.776  -0.315  1.00  0.00           C  
HETATM    9  O3  UNL     1      -2.672   1.768  -0.137  1.00  0.00           O  
HETATM   10  O4  UNL     1      -2.521  -0.461  -0.515  1.00  0.00           O  
HETATM   11  C7  UNL     1      -3.950  -0.594  -0.515  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.479  -0.141   0.832  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.685   1.023   0.579  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.908  -0.317   1.503  1.00  0.00           H  
HETATM   15  H3  UNL     1       5.585  -0.507   0.859  1.00  0.00           H  
HETATM   16  H4  UNL     1       4.397   0.008  -1.466  1.00  0.00           H  
HETATM   17  H5  UNL     1       4.618  -1.651  -0.873  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.035  -0.670  -1.527  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.014  -0.984   0.277  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.245   1.726  -1.122  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.146   1.493   0.646  1.00  0.00           H  
HETATM   22  H10 UNL     1      -4.351   0.072  -1.316  1.00  0.00           H  
HETATM   23  H11 UNL     1      -4.234  -1.624  -0.721  1.00  0.00           H  
HETATM   24  H12 UNL     1      -5.264   0.624   0.749  1.00  0.00           H  
HETATM   25  H13 UNL     1      -3.648   0.326   1.422  1.00  0.00           H  
HETATM   26  H14 UNL     1      -4.811  -1.024   1.448  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   18   19
CONECT    7    8   20   21
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   22   23
CONECT   12   24   25   26
END
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SMILES for #<Metabolite:0x0000560be2028980>

CCOC(=O)CCC(=O)OCC
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INCHI for #<Metabolite:0x0000560be2028980>

InChI=1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3
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Synonyms
ValueSource
Diethyl succinic acidGenerator
Butanedioic acid, diethyl esterHMDB
Diethyl butanedioateHMDB
Diethyl butanoateHMDB
Diethyl ester OF butanedioic acidHMDB
Ethyl succinateHMDB
Succinic acid, diethyl esterHMDB
1,4-Diethyl butanedioic acidGenerator
Diethyl succinateMeSH
Molecular FormulaC8H14O4
Average Mass174.1944
Monoisotopic Mass174.089208936
IUPAC Name1,4-diethyl butanedioate
Traditional Namediethyl succinate
CAS Registry Number123-25-1
SMILES
CCOC(=O)CCC(=O)OCC
InChI Identifier
InChI=1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3
InChI KeyDKMROQRQHGEIOW-UHFFFAOYSA-N