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Showing metabocard for Dimethyl (S)-(+)-2-Methylglutarate (HMDB0244293)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:27:35 UTC
Update Date2021-09-26 22:51:56 UTC
HMDB IDHMDB0244293
Secondary Accession NumbersNone
Metabolite Identification
Common NameDimethyl (S)-(+)-2-Methylglutarate
DescriptionDimethyl (S)-(+)-2-Methylglutarate 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. Based on a literature review very few articles have been published on Dimethyl (S)-(+)-2-Methylglutarate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dimethyl (s)-(+)-2-methylglutarate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dimethyl (S)-(+)-2-Methylglutarate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244293 (Dimethyl (S)-(+)-2-Methylglutarate)

  Mrv1652309102123272D          

 12 11  0  0  0  0            999 V2000
    6.5704    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
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3D MOL for HMDB0244293 (Dimethyl (S)-(+)-2-Methylglutarate)

HMDB0244293
     RDKit          3D
Dimethyl (S)-(+)-2-Methylglutarate
 26 25  0  0  0  0  0  0  0  0999 V2000
    4.7494    0.2095   -0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    0.0182    0.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4731   -0.7143   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098   -1.1887   -1.4260 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650   -0.9550    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1097    0.0191   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181   -0.2765    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840   -1.6825    0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2322    0.7498    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7444    1.4162    1.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6643    1.0284   -0.9829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6397    2.0280   -1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6202   -0.0524   -1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5446   -0.4155    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9653    1.2965   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8485   -1.9926    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575   -0.8250    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0558   -0.1762   -1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813    1.0599    0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9809   -0.2516    1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1111   -2.0339   -0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760   -1.7414    0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682   -2.3919    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6003    1.5942   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2227    2.7967   -1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9351    2.4811   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  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
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
M  END
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3D SDF for HMDB0244293 (Dimethyl (S)-(+)-2-Methylglutarate)

  Mrv1652309102123272D          

 12 11  0  0  0  0            999 V2000
    6.5704    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244293

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)CCC(C)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O4/c1-6(8(10)12-3)4-5-7(9)11-2/h6H,4-5H2,1-3H3

> <INCHI_KEY>
ZWKKRUNHAVNSFW-UHFFFAOYSA-N

> <FORMULA>
C8H14O4

> <MOLECULAR_WEIGHT>
174.196

> <EXACT_MASS>
174.089208931

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.178403074538117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,5-dimethyl 2-methylpentanedioate

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
0.8808600879999995

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.740707566285716

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
42.2507

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,5-dimethyl 2-methylpentanedioate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0244293 (Dimethyl (S)-(+)-2-Methylglutarate)

HMDB0244293
     RDKit          3D
Dimethyl (S)-(+)-2-Methylglutarate
 26 25  0  0  0  0  0  0  0  0999 V2000
    4.7494    0.2095   -0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    0.0182    0.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4731   -0.7143   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098   -1.1887   -1.4260 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650   -0.9550    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1097    0.0191   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181   -0.2765    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840   -1.6825    0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2322    0.7498    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7444    1.4162    1.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6643    1.0284   -0.9829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6397    2.0280   -1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6202   -0.0524   -1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5446   -0.4155    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9653    1.2965   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8485   -1.9926    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575   -0.8250    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0558   -0.1762   -1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813    1.0599    0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9809   -0.2516    1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1111   -2.0339   -0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760   -1.7414    0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682   -2.3919    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6003    1.5942   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2227    2.7967   -1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9351    2.4811   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  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
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
M  END
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PDB for HMDB0244293 (Dimethyl (S)-(+)-2-Methylglutarate)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      12.265   2.461   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.264   6.311   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       6.930   4.001   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      13.598   6.311   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      14.932   4.001   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7                                                            
CONECT    9    2   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0244293 (Dimethyl (S)-(+)-2-Methylglutarate)

COMPND    HMDB0244293
HETATM    1  C1  UNL     1       4.749   0.210  -0.385  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.508   0.018   0.307  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.473  -0.714  -0.267  1.00  0.00           C  
HETATM    4  O2  UNL     1       2.710  -1.189  -1.426  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.165  -0.955   0.385  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.110   0.019  -0.094  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.218  -0.276   0.609  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.684  -1.682   0.306  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.232   0.750   0.310  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.744   1.416   1.249  1.00  0.00           O  
HETATM   11  O4  UNL     1      -2.664   1.028  -0.983  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.640   2.028  -1.181  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.620  -0.052  -1.469  1.00  0.00           H  
HETATM   14  H2  UNL     1       5.545  -0.415   0.029  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.965   1.296  -0.373  1.00  0.00           H  
HETATM   16  H4  UNL     1       0.849  -1.993   0.208  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.258  -0.825   1.488  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.056  -0.176  -1.173  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.381   1.060   0.080  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.981  -0.252   1.691  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.111  -2.034  -0.590  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.776  -1.741   0.120  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.468  -2.392   1.132  1.00  0.00           H  
HETATM   24  H12 UNL     1      -4.600   1.594  -1.571  1.00  0.00           H  
HETATM   25  H13 UNL     1      -3.223   2.797  -1.846  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.935   2.481  -0.193  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   16   17
CONECT    6    7   18   19
CONECT    7    8    9   20
CONECT    8   21   22   23
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   24   25   26
END
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SMILES for HMDB0244293 (Dimethyl (S)-(+)-2-Methylglutarate)

COC(=O)CCC(C)C(=O)OC
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INCHI for HMDB0244293 (Dimethyl (S)-(+)-2-Methylglutarate)

InChI=1S/C8H14O4/c1-6(8(10)12-3)4-5-7(9)11-2/h6H,4-5H2,1-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Dimethyl (S)-(+)-2-methylglutaric acidGenerator
Chemical FormulaC8H14O4
Average Molecular Weight174.196
Monoisotopic Molecular Weight174.089208931
IUPAC Name1,5-dimethyl 2-methylpentanedioate
Traditional Name1,5-dimethyl 2-methylpentanedioate
CAS Registry NumberNot Available
SMILES
COC(=O)CCC(C)C(=O)OC
InChI Identifier
InChI=1S/C8H14O4/c1-6(8(10)12-3)4-5-7(9)11-2/h6H,4-5H2,1-3H3
InChI KeyZWKKRUNHAVNSFW-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
Disposition
Biological locationSource
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
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 ID105525
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound118086
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]