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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:20:21 UTC

Update Date

2021-09-26 22:56:58 UTC

HMDB ID

HMDB0247330

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dimethyl (3,3-diethylbutyl)malonate

Description

Dimethyl (3,3-diethylbutyl)malonate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on Dimethyl (3,3-diethylbutyl)malonate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dimethyl (3,3-diethylbutyl)malonate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dimethyl (3,3-diethylbutyl)malonate 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

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

HMDB0247330
     RDKit          3D
Dimethyl (3,3-diethylbutyl)malonate
 41 40  0  0  0  0  0  0  0  0999 V2000
   -1.7870   -2.1671    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779   -0.9723   -0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350    0.3226   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694    1.4479   -1.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2063    0.5836    1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6982    0.6825    1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1312    0.2506   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054   -0.0026   -1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025   -0.0930   -1.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6878    1.1272   -0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752    1.8089   -1.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217    1.6135    0.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1867    2.7837    0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -1.2831   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028   -2.1688   -1.1865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187   -1.4858    0.7122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7033   -2.6275    1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0135   -2.7843   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6945   -2.8219    0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3973   -1.9040    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3055   -0.8805   -0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8655   -1.1381   -1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106    1.0399   -2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472    2.1851   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8948    1.9930   -0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116    1.6071    1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940   -0.0991    1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1754    0.6450    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0566    1.6427    1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1555   -0.1263    1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0695   -0.5376    0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420    1.2523    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358    0.8462   -2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111   -0.9122   -1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078   -0.2254   -2.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318    3.1691    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    3.5486    1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405    2.6013    1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782   -3.3212    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533   -3.2297    1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4406   -2.3700    2.1798 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
  3  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  9 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  4 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
M  END


  Mrv1652309112102202D          

 17 16  0  0  0  0            999 V2000
    2.1434   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0164    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247330

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H24O4/c1-6-13(3,7-2)9-8-10(11(14)16-4)12(15)17-5/h10H,6-9H2,1-5H3

> <INCHI_KEY>
AIUDWMLXCFRVDR-UHFFFAOYSA-N

> <FORMULA>
C13H24O4

> <MOLECULAR_WEIGHT>
244.331

> <EXACT_MASS>
244.167459253

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
27.52021510267813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dimethyl 2-(3-ethyl-3-methylpentyl)propanedioate

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.3135666633333334

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.198010684595932

> <JCHEM_PKA_STRONGEST_BASIC>
-6.87725908794468

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
65.12920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dimethyl 2-(3-ethyl-3-methylpentyl)propanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247330
     RDKit          3D
Dimethyl (3,3-diethylbutyl)malonate
 41 40  0  0  0  0  0  0  0  0999 V2000
   -1.7870   -2.1671    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779   -0.9723   -0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350    0.3226   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694    1.4479   -1.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2063    0.5836    1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6982    0.6825    1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1312    0.2506   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054   -0.0026   -1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025   -0.0930   -1.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6878    1.1272   -0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752    1.8089   -1.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217    1.6135    0.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1867    2.7837    0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -1.2831   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028   -2.1688   -1.1865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187   -1.4858    0.7122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7033   -2.6275    1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0135   -2.7843   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6945   -2.8219    0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3973   -1.9040    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3055   -0.8805   -0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8655   -1.1381   -1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106    1.0399   -2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472    2.1851   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8948    1.9930   -0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116    1.6071    1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940   -0.0991    1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1754    0.6450    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0566    1.6427    1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1555   -0.1263    1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0695   -0.5376    0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420    1.2523    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358    0.8462   -2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111   -0.9122   -1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078   -0.2254   -2.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318    3.1691    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    3.5486    1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405    2.6013    1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782   -3.3212    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533   -3.2297    1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4406   -2.3700    2.1798 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
  3  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  9 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  4 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       4.001 -11.137   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667 -10.367   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -8.827   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.207  -8.827   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.127  -8.827   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.357  -7.494   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -7.287   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -6.517   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -4.977   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000  -4.207   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334  -4.977   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.334  -1.897   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -4.207   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001  -4.977   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.667  -2.667   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001  -1.897   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    7                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5                                                            
CONECT    7    3    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
CONECT   14    9   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0247330
HETATM    1  C1  UNL     1      -1.787  -2.167   0.076  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.178  -0.972  -0.752  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.635   0.323  -0.209  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.069   1.448  -1.102  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.206   0.584   1.190  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.698   0.682   1.197  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.131   0.251  -0.063  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.505  -0.003  -1.374  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.003  -0.093  -1.365  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.688   1.127  -0.887  1.00  0.00           C  
HETATM   11  O1  UNL     1       3.475   1.809  -1.629  1.00  0.00           O  
HETATM   12  O2  UNL     1       2.522   1.613   0.399  1.00  0.00           O  
HETATM   13  C11 UNL     1       3.187   2.784   0.838  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.501  -1.283  -0.632  1.00  0.00           C  
HETATM   15  O3  UNL     1       3.203  -2.169  -1.186  1.00  0.00           O  
HETATM   16  O4  UNL     1       2.219  -1.486   0.712  1.00  0.00           O  
HETATM   17  C13 UNL     1       2.703  -2.628   1.394  1.00  0.00           C  
HETATM   18  H1  UNL     1      -1.014  -2.784  -0.442  1.00  0.00           H  
HETATM   19  H2  UNL     1      -2.695  -2.822   0.180  1.00  0.00           H  
HETATM   20  H3  UNL     1      -1.397  -1.904   1.076  1.00  0.00           H  
HETATM   21  H4  UNL     1      -3.306  -0.881  -0.815  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.866  -1.138  -1.795  1.00  0.00           H  
HETATM   23  H6  UNL     1      -2.411   1.040  -2.086  1.00  0.00           H  
HETATM   24  H7  UNL     1      -1.247   2.185  -1.246  1.00  0.00           H  
HETATM   25  H8  UNL     1      -2.895   1.993  -0.613  1.00  0.00           H  
HETATM   26  H9  UNL     1      -1.812   1.607   1.462  1.00  0.00           H  
HETATM   27  H10 UNL     1      -1.794  -0.099   1.940  1.00  0.00           H  
HETATM   28  H11 UNL     1      -4.175   0.645   0.207  1.00  0.00           H  
HETATM   29  H12 UNL     1      -4.057   1.643   1.667  1.00  0.00           H  
HETATM   30  H13 UNL     1      -4.155  -0.126   1.839  1.00  0.00           H  
HETATM   31  H14 UNL     1       0.070  -0.538   0.699  1.00  0.00           H  
HETATM   32  H15 UNL     1       0.242   1.252   0.303  1.00  0.00           H  
HETATM   33  H16 UNL     1       0.236   0.846  -2.051  1.00  0.00           H  
HETATM   34  H17 UNL     1       0.111  -0.912  -1.891  1.00  0.00           H  
HETATM   35  H18 UNL     1       2.308  -0.225  -2.446  1.00  0.00           H  
HETATM   36  H19 UNL     1       3.832   3.169   0.022  1.00  0.00           H  
HETATM   37  H20 UNL     1       2.411   3.549   1.016  1.00  0.00           H  
HETATM   38  H21 UNL     1       3.841   2.601   1.710  1.00  0.00           H  
HETATM   39  H22 UNL     1       3.178  -3.321   0.650  1.00  0.00           H  
HETATM   40  H23 UNL     1       1.853  -3.230   1.827  1.00  0.00           H  
HETATM   41  H24 UNL     1       3.441  -2.370   2.180  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4    5    7
CONECT    4   23   24   25
CONECT    5    6   26   27
CONECT    6   28   29   30
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   14   35
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   36   37   38
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   39   40   41
END

HMDB0247330
     RDKit          3D
Dimethyl (3,3-diethylbutyl)malonate
 41 40  0  0  0  0  0  0  0  0999 V2000
   -1.7870   -2.1671    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779   -0.9723   -0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350    0.3226   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694    1.4479   -1.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2063    0.5836    1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6982    0.6825    1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1312    0.2506   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054   -0.0026   -1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025   -0.0930   -1.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6878    1.1272   -0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752    1.8089   -1.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217    1.6135    0.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1867    2.7837    0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -1.2831   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028   -2.1688   -1.1865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187   -1.4858    0.7122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7033   -2.6275    1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0135   -2.7843   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6945   -2.8219    0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3973   -1.9040    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3055   -0.8805   -0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8655   -1.1381   -1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106    1.0399   -2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472    2.1851   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8948    1.9930   -0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116    1.6071    1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940   -0.0991    1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1754    0.6450    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0566    1.6427    1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1555   -0.1263    1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0695   -0.5376    0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420    1.2523    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358    0.8462   -2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111   -0.9122   -1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078   -0.2254   -2.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318    3.1691    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    3.5486    1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405    2.6013    1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782   -3.3212    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533   -3.2297    1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4406   -2.3700    2.1798 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
  3  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  9 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  4 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dimethyl (3,3-diethylbutyl)malonic acid	Generator

Chemical Formula

C₁₃H₂₄O₄

Average Molecular Weight

244.331

Monoisotopic Molecular Weight

244.167459253

IUPAC Name

1,3-dimethyl 2-(3-ethyl-3-methylpentyl)propanedioate

Traditional Name

1,3-dimethyl 2-(3-ethyl-3-methylpentyl)propanedioate

CAS Registry Number

Not Available

SMILES

CCC(C)(CC)CCC(C(=O)OC)C(=O)OC

InChI Identifier

InChI=1S/C13H24O4/c1-6-13(3,7-2)9-8-10(11(14)16-4)12(15)17-5/h10H,6-9H2,1-5H3

InChI Key

AIUDWMLXCFRVDR-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
1,3-dicarbonyl compound
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 Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

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
logP	3.52	ALOGPS
logP	3.31	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	14.2	ChemAxon
pKa (Strongest Basic)	-6.9	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	9	ChemAxon
Refractivity	65.13 m³·mol⁻¹	ChemAxon
Polarizability	27.52 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
DeepCCS	[M+H]+	151.382	30932474
DeepCCS	[M-H]-	149.024	30932474
DeepCCS	[M-2H]-	183.845	30932474
DeepCCS	[M+Na]+	158.952	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dimethyl (3,3-diethylbutyl)malonate	CCC(C)(CC)CCC(C(=O)OC)C(=O)OC	2151.6	Standard polar	33892256
Dimethyl (3,3-diethylbutyl)malonate	CCC(C)(CC)CCC(C(=O)OC)C(=O)OC	1398.2	Standard non polar	33892256
Dimethyl (3,3-diethylbutyl)malonate	CCC(C)(CC)CCC(C(=O)OC)C(=O)OC	1584.8	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 - Dimethyl (3,3-diethylbutyl)malonate GC-MS (Non-derivatized) - 70eV, Positive	splash10-004j-9430000000-afed41f182279908822e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimethyl (3,3-diethylbutyl)malonate 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 - Dimethyl (3,3-diethylbutyl)malonate 10V, Positive-QTOF	splash10-000b-6790000000-6bb74bda475372a9c291	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl (3,3-diethylbutyl)malonate 20V, Positive-QTOF	splash10-0012-9300000000-dd14439d34077abf269e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl (3,3-diethylbutyl)malonate 40V, Positive-QTOF	splash10-0a4i-9000000000-a820dcc795f0846a41b4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl (3,3-diethylbutyl)malonate 10V, Negative-QTOF	splash10-0006-0390000000-0b1e23921782ed5b95cd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl (3,3-diethylbutyl)malonate 20V, Negative-QTOF	splash10-01rl-0930000000-5aeb89338f0e2fa63d95	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl (3,3-diethylbutyl)malonate 40V, Negative-QTOF	splash10-05dr-6900000000-c920ad34effa595ad761	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

21242292

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42552953

PDB ID

Not Available

ChEBI ID

Not Available

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

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 ]

Showing metabocard for Dimethyl (3,3-diethylbutyl)malonate (HMDB0247330)

MOL for HMDB0247330 (Dimethyl (3,3-diethylbutyl)malonate)

3D MOL for HMDB0247330 (Dimethyl (3,3-diethylbutyl)malonate)

3D SDF for HMDB0247330 (Dimethyl (3,3-diethylbutyl)malonate)

3D-SDF for HMDB0247330 (Dimethyl (3,3-diethylbutyl)malonate)

PDB for HMDB0247330 (Dimethyl (3,3-diethylbutyl)malonate)

3D PDB for HMDB0247330 (Dimethyl (3,3-diethylbutyl)malonate)

SMILES for HMDB0247330 (Dimethyl (3,3-diethylbutyl)malonate)

INCHI for HMDB0247330 (Dimethyl (3,3-diethylbutyl)malonate)

Structure for HMDB0247330 (Dimethyl (3,3-diethylbutyl)malonate)

3D Structure for HMDB0247330 (Dimethyl (3,3-diethylbutyl)malonate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra