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Showing metabocard for Ethyl methyl_succinate (HMDB0059893)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-07 21:35:21 UTC
Update Date2023-02-21 17:29:35 UTC
HMDB IDHMDB0059893
Secondary Accession Numbers
  • HMDB59893
Metabolite Identification
Common NameEthyl methyl_succinate
DescriptionEthyl methyl_succinate belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Ethyl methyl_succinate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1677000575
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059893 (Ethyl methyl_succinate)

522068
  Mrv0541 12191221202D          

 23 22  0  0  0  0            999 V2000
    3.0790    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5513   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    0.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -0.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6217   -0.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1102    0.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
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3D MOL for HMDB0059893 (Ethyl methyl_succinate)

HMDB0059893
     RDKit          3D
Ethyl methyl_succinate
 23 22  0  0  0  0  0  0  0  0999 V2000
   -4.2554   -0.8073    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3353    0.3589   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320    0.1310    0.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336    1.0452    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740    2.0775   -0.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117    0.7720    0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0030   -0.1362   -0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3631   -0.4315    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367   -0.9865    1.1790 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864   -0.1264   -0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954   -0.4002   -0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0052   -0.9196   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480   -0.6199    1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7278   -1.7528    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286    1.2529    0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3272    0.5402   -1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732    0.2946    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9226    1.7039    0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279    0.4263   -1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627   -1.0468   -0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0949    0.2716    0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9175   -1.4796    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4721   -0.1673   -1.1110 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
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
 11 21  1  0
 11 22  1  0
 11 23  1  0
M  END
Download

3D SDF for HMDB0059893 (Ethyl methyl_succinate)

522068
  Mrv0541 12191221202D          

 23 22  0  0  0  0            999 V2000
    3.0790    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5513   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    0.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -0.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6217   -0.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1102    0.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059893

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C([H])([H])OC(=O)C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O4/c1-3-11-7(9)5-4-6(8)10-2/h3-5H2,1-2H3

> <INCHI_KEY>
HXXRQBBSGZDQNP-UHFFFAOYSA-N

> <FORMULA>
C7H12O4

> <MOLECULAR_WEIGHT>
160.1678

> <EXACT_MASS>
160.073558872

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.171551270449392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethyl 4-methyl butanedioate

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.2501130993333334

> <ALOGPS_LOGS>
-0.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.732769361121126

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
37.8238

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-ethyl 4-methyl butanedioate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0059893 (Ethyl methyl_succinate)

HMDB0059893
     RDKit          3D
Ethyl methyl_succinate
 23 22  0  0  0  0  0  0  0  0999 V2000
   -4.2554   -0.8073    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3353    0.3589   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320    0.1310    0.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336    1.0452    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740    2.0775   -0.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117    0.7720    0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0030   -0.1362   -0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3631   -0.4315    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367   -0.9865    1.1790 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864   -0.1264   -0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954   -0.4002   -0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0052   -0.9196   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480   -0.6199    1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7278   -1.7528    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286    1.2529    0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3272    0.5402   -1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732    0.2946    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9226    1.7039    0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279    0.4263   -1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627   -1.0468   -0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0949    0.2716    0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9175   -1.4796    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4721   -0.1673   -1.1110 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
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
 11 21  1  0
 11 22  1  0
 11 23  1  0
M  END
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PDB for HMDB0059893 (Ethyl methyl_succinate)

HEADER    PROTEIN                                 19-DEC-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 522068                                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-12         0                                  
HETATM    1  O   UNK     0       5.747   0.385   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      12.416  -0.385   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       7.081  -1.925   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      11.082   1.925   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.415   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.749  -0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.081  -0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.082   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.414  -0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.080   0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.750   0.385   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       9.029   1.116   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       7.801   1.116   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       9.135  -1.116   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0      10.362  -1.116   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       3.800  -1.116   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       5.028  -1.116   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       3.557   1.212   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       2.253   0.862   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       2.603  -0.442   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0      14.227  -0.442   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0      14.577   0.862   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      13.272   1.212   0.000  0.00  0.00           H+0
CONECT    1    7    9                                                       
CONECT    2    8   11                                                       
CONECT    3    7                                                            
CONECT    4    8                                                            
CONECT    5    6    7   12   13                                             
CONECT    6    5    8   14   15                                             
CONECT    7    1    3    5                                                  
CONECT    8    2    4    6                                                  
CONECT    9    1   10   16   17                                             
CONECT   10    9   18   19   20                                             
CONECT   11    2   21   22   23                                             
CONECT   12    5                                                            
CONECT   13    5                                                            
CONECT   14    6                                                            
CONECT   15    6                                                            
CONECT   16    9                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19   10                                                            
CONECT   20   10                                                            
CONECT   21   11                                                            
CONECT   22   11                                                            
CONECT   23   11                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END
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3D PDB for HMDB0059893 (Ethyl methyl_succinate)

COMPND    HMDB0059893
HETATM    1  C1  UNL     1      -4.255  -0.807   0.146  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.335   0.359  -0.201  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.032   0.131   0.276  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.034   1.045   0.043  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.274   2.077  -0.600  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.312   0.772   0.564  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.003  -0.136  -0.462  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.363  -0.432   0.039  1.00  0.00           C  
HETATM    9  O3  UNL     1       2.537  -0.986   1.179  1.00  0.00           O  
HETATM   10  O4  UNL     1       3.486  -0.126  -0.678  1.00  0.00           O  
HETATM   11  C7  UNL     1       4.795  -0.400  -0.235  1.00  0.00           C  
HETATM   12  H1  UNL     1      -5.005  -0.920  -0.700  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.848  -0.620   1.061  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.728  -1.753   0.211  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.729   1.253   0.352  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.327   0.540  -1.277  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.273   0.295   1.575  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.923   1.704   0.665  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.028   0.426  -1.413  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.363  -1.047  -0.556  1.00  0.00           H  
HETATM   21  H10 UNL     1       5.095   0.272   0.598  1.00  0.00           H  
HETATM   22  H11 UNL     1       4.918  -1.480   0.015  1.00  0.00           H  
HETATM   23  H12 UNL     1       5.472  -0.167  -1.111  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   17   18
CONECT    7    8   19   20
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   21   22   23
END
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SMILES for HMDB0059893 (Ethyl methyl_succinate)

[H]C([H])([H])OC(=O)C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])([H])[H]
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INCHI for HMDB0059893 (Ethyl methyl_succinate)

InChI=1S/C7H12O4/c1-3-11-7(9)5-4-6(8)10-2/h3-5H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Ethyl methyl_succinic acidGenerator
1-Ethyl 4-methyl butanedioic acidGenerator
Chemical FormulaC7H12O4
Average Molecular Weight160.1678
Monoisotopic Molecular Weight160.073558872
IUPAC Name1-ethyl 4-methyl butanedioate
Traditional Name1-ethyl 4-methyl butanedioate
CAS Registry NumberNot Available
SMILES
[H]C([H])([H])OC(=O)C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])([H])[H]
InChI Identifier
InChI=1S/C7H12O4/c1-3-11-7(9)5-4-6(8)10-2/h3-5H2,1-2H3
InChI KeyHXXRQBBSGZDQNP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid methyl esters
Alternative Parents
Substituents
  • Fatty acid methyl ester
  • Dicarboxylic acid or derivatives
  • Methyl ester
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
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
Water Solubility30.1 g/LALOGPS
logP0.76ALOGPS
logP0.25ChemAxon
logS-0.73ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity37.82 m³·mol⁻¹ChemAxon
Polarizability16.17 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+135.92331661259
DarkChem[M-H]-132.42331661259
DeepCCS[M+H]+137.13830932474
DeepCCS[M-H]-134.74230932474
DeepCCS[M-2H]-168.62430932474
DeepCCS[M+Na]+143.61830932474
AllCCS[M+H]+137.832859911
AllCCS[M+H-H2O]+133.932859911
AllCCS[M+NH4]+141.432859911
AllCCS[M+Na]+142.532859911
AllCCS[M-H]-136.232859911
AllCCS[M+Na-2H]-138.232859911
AllCCS[M+HCOO]-140.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl methyl_succinate[H]C([H])([H])OC(=O)C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])([H])[H]1651.5Standard polar33892256
Ethyl methyl_succinate[H]C([H])([H])OC(=O)C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])([H])[H]1075.0Standard non polar33892256
Ethyl methyl_succinate[H]C([H])([H])OC(=O)C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])([H])[H]877.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl methyl_succinate GC-MS (Non-derivatized) - 70eV, Positivesplash10-056r-9200000000-592ea30d210ed498efcd2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl methyl_succinate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl_succinate 10V, Positive-QTOFsplash10-03fr-1900000000-07b0d22d8af12c0210e92017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl_succinate 20V, Positive-QTOFsplash10-00ks-9500000000-76bb62587f1ac1207c282017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl_succinate 40V, Positive-QTOFsplash10-0a6r-9000000000-7283d0b9b24cd50f06172017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl_succinate 10V, Negative-QTOFsplash10-0bt9-2900000000-82a0584faeb3ed69dea32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl_succinate 20V, Negative-QTOFsplash10-0bwj-9700000000-98870397211eb4887bc32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl_succinate 40V, Negative-QTOFsplash10-052b-9000000000-9e5824a0a864cd8c12032017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl_succinate 10V, Positive-QTOFsplash10-0f7c-9800000000-32b7dbe73f1d7e5293f42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl_succinate 20V, Positive-QTOFsplash10-0a4i-9000000000-3812b793c60a1d1e5d632021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl_succinate 40V, Positive-QTOFsplash10-0a4l-9000000000-9bc912b331f44a043b892021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl_succinate 10V, Negative-QTOFsplash10-08gm-9600000000-4bb402d9bc03cc1aae532021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl_succinate 20V, Negative-QTOFsplash10-0abi-9000000000-286a1d45911de9bf5a652021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl_succinate 40V, Negative-QTOFsplash10-0abc-9000000000-03bb8ee059e57fd82f7a2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound522068
PDB IDNot Available
ChEBI IDNot Available
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 References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.