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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-08-01 02:15:26 UTC

Update Date

2022-03-07 03:18:00 UTC

HMDB ID

HMDB0094669

Secondary Accession Numbers

HMDB94669

Metabolite Identification

Common Name

Methyl neopentyl phthalic acid

Description

Methyl neopentyl phthalic acid, also known as phthalic acid, methyl neopentyl ester, is classified as a member of the benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid. Methyl neopentyl phthalic acid is considered to be practically insoluble (in water) and basic. (ChemoSummarizer)

Structure

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

HMDB0094669
     RDKit          3D
Methyl neopentyl phthalic acid
 36 36  0  0  0  0  0  0  0  0999 V2000
    3.8825    2.5068   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    1.0980   -0.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629    0.5039    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304    1.2629    0.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767   -0.9336    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530   -1.6859   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5919   -3.0441   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955   -3.6950    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -3.0009    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054   -1.5966    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0909   -0.9902    0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -1.8163    0.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675    0.2919    0.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348    0.9592    0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7549    0.8258   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3590    1.2742   -1.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5035   -0.4679   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8162    1.8914    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0987    3.0111    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8834    2.8249   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644    2.7560    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4633   -1.1070   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5138   -3.5824   -0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899   -4.7855    0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168   -3.5955    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    2.0706    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728    0.8123    1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6081    0.5908   -1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2977    1.2920   -2.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9412    2.3026   -1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781   -1.2089   -0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6010   -0.3031   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5755   -0.8645    0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3449    1.5076    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2934    2.8508    0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4858    2.0451   -0.5357 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 10  5  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 14 26  1  0
 14 27  1  0
 16 28  1  0
 16 29  1  0
 16 30  1  0
 17 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
 18 35  1  0
 18 36  1  0
M  END


  Mrv1652308011704152D          

 18 18  0  0  0  0            999 V2000
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  2  0  0  0  0
 17  4  1  0  0  0  0
 17 12  1  0  0  0  0
 18  9  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0094669

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=CC=CC=C1C(=O)OCC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O4/c1-14(2,3)9-18-13(16)11-8-6-5-7-10(11)12(15)17-4/h5-8H,9H2,1-4H3

> <INCHI_KEY>
LJBHDCZOMUACDL-UHFFFAOYSA-N

> <FORMULA>
C14H18O4

> <MOLECULAR_WEIGHT>
250.294

> <EXACT_MASS>
250.12050906

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
27.27968494762104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,2-dimethylpropyl) 2-methyl benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
3.60250377

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.652322945089144

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
68.2509

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,2-dimethylpropyl) 2-methyl phthalate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0094669
     RDKit          3D
Methyl neopentyl phthalic acid
 36 36  0  0  0  0  0  0  0  0999 V2000
    3.8825    2.5068   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    1.0980   -0.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629    0.5039    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304    1.2629    0.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767   -0.9336    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530   -1.6859   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5919   -3.0441   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955   -3.6950    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -3.0009    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054   -1.5966    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0909   -0.9902    0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -1.8163    0.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675    0.2919    0.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348    0.9592    0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7549    0.8258   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3590    1.2742   -1.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5035   -0.4679   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8162    1.8914    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0987    3.0111    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8834    2.8249   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644    2.7560    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4633   -1.1070   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5138   -3.5824   -0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899   -4.7855    0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168   -3.5955    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    2.0706    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728    0.8123    1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6081    0.5908   -1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2977    1.2920   -2.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9412    2.3026   -1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781   -1.2089   -0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6010   -0.3031   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5755   -0.8645    0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3449    1.5076    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2934    2.8508    0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4858    2.0451   -0.5357 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 10  5  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 14 26  1  0
 14 27  1  0
 16 28  1  0
 16 29  1  0
 16 30  1  0
 17 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
 18 35  1  0
 18 36  1  0
M  END

HEADER    PROTEIN                                 01-AUG-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-AUG-17         0                                  
HETATM    1  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.231   8.264   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.771   5.596   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   14                                                            
CONECT    4   17                                                            
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5   10                                                       
CONECT    8    6   11                                                       
CONECT    9   14   18                                                       
CONECT   10    7   11   12                                                  
CONECT   11    8   10   13                                                  
CONECT   12   10   15   17                                                  
CONECT   13   11   16   18                                                  
CONECT   14    1    2    3    9                                             
CONECT   15   12                                                            
CONECT   16   13                                                            
CONECT   17    4   12                                                       
CONECT   18    9   13                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0094669
HETATM    1  C1  UNL     1       3.882   2.507  -0.073  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.711   1.098  -0.066  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.463   0.504   0.151  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.530   1.263   0.333  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.377  -0.934   0.143  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.553  -1.686  -0.083  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.592  -3.044  -0.113  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.395  -3.695   0.094  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.228  -3.001   0.317  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.205  -1.597   0.344  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.091  -0.990   0.589  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.070  -1.816   0.753  1.00  0.00           O  
HETATM   13  O4  UNL     1      -0.468   0.292   0.678  1.00  0.00           O  
HETATM   14  C10 UNL     1      -1.635   0.959   0.895  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.755   0.826  -0.067  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.359   1.274  -1.479  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.503  -0.468  -0.054  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.816   1.891   0.338  1.00  0.00           C  
HETATM   19  H1  UNL     1       3.099   3.011   0.523  1.00  0.00           H  
HETATM   20  H2  UNL     1       3.883   2.825  -1.133  1.00  0.00           H  
HETATM   21  H3  UNL     1       4.864   2.756   0.380  1.00  0.00           H  
HETATM   22  H4  UNL     1       4.463  -1.107  -0.238  1.00  0.00           H  
HETATM   23  H5  UNL     1       4.514  -3.582  -0.289  1.00  0.00           H  
HETATM   24  H6  UNL     1       2.390  -4.785   0.077  1.00  0.00           H  
HETATM   25  H7  UNL     1       0.317  -3.596   0.472  1.00  0.00           H  
HETATM   26  H8  UNL     1      -1.373   2.071   0.918  1.00  0.00           H  
HETATM   27  H9  UNL     1      -2.073   0.812   1.919  1.00  0.00           H  
HETATM   28  H10 UNL     1      -1.608   0.591  -1.916  1.00  0.00           H  
HETATM   29  H11 UNL     1      -3.298   1.292  -2.065  1.00  0.00           H  
HETATM   30  H12 UNL     1      -1.941   2.303  -1.344  1.00  0.00           H  
HETATM   31  H13 UNL     1      -3.178  -1.209  -0.808  1.00  0.00           H  
HETATM   32  H14 UNL     1      -4.601  -0.303  -0.333  1.00  0.00           H  
HETATM   33  H15 UNL     1      -3.575  -0.865   0.978  1.00  0.00           H  
HETATM   34  H16 UNL     1      -4.345   1.508   1.227  1.00  0.00           H  
HETATM   35  H17 UNL     1      -3.293   2.851   0.512  1.00  0.00           H  
HETATM   36  H18 UNL     1      -4.486   2.045  -0.536  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   10
CONECT    6    7   22
CONECT    7    8    8   23
CONECT    8    9   24
CONECT    9   10   10   25
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   26   27
CONECT   15   16   17   18
CONECT   16   28   29   30
CONECT   17   31   32   33
CONECT   18   34   35   36
END

HMDB0094669
     RDKit          3D
Methyl neopentyl phthalic acid
 36 36  0  0  0  0  0  0  0  0999 V2000
    3.8825    2.5068   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    1.0980   -0.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629    0.5039    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304    1.2629    0.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767   -0.9336    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530   -1.6859   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5919   -3.0441   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955   -3.6950    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -3.0009    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054   -1.5966    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0909   -0.9902    0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -1.8163    0.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675    0.2919    0.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348    0.9592    0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7549    0.8258   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3590    1.2742   -1.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5035   -0.4679   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8162    1.8914    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0987    3.0111    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8834    2.8249   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644    2.7560    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4633   -1.1070   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5138   -3.5824   -0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899   -4.7855    0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168   -3.5955    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    2.0706    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728    0.8123    1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6081    0.5908   -1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2977    1.2920   -2.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9412    2.3026   -1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781   -1.2089   -0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6010   -0.3031   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5755   -0.8645    0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3449    1.5076    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2934    2.8508    0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4858    2.0451   -0.5357 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 10  5  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 14 26  1  0
 14 27  1  0
 16 28  1  0
 16 29  1  0
 16 30  1  0
 17 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
 18 35  1  0
 18 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl neopentyl phthalate	Generator
Phthalate, methyl neopentyl ester	HMDB

Chemical Formula

C₁₄H₁₈O₄

Average Molecular Weight

250.294

Monoisotopic Molecular Weight

250.12050906

IUPAC Name

1-(2,2-dimethylpropyl) 2-methyl benzene-1,2-dicarboxylate

Traditional Name

1-(2,2-dimethylpropyl) 2-methyl phthalate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC=CC=C1C(=O)OCC(C)(C)C

InChI Identifier

InChI=1S/C14H18O4/c1-14(2,3)9-18-13(16)11-8-6-5-7-10(11)12(15)17-4/h5-8H,9H2,1-4H3

InChI Key

LJBHDCZOMUACDL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzoyl
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Feces (PMID: 24130822)

Source

Exogenous

Exogenous (HMDB: HMDB0094669)

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	3.36	ALOGPS
logP	3.6	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	-6.7	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	6	ChemAxon
Refractivity	68.25 m³·mol⁻¹	ChemAxon
Polarizability	27.28 Å³	ChemAxon
Number of Rings	1	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
DarkChem	[M+H]+	158.78	31661259
DarkChem	[M-H]-	156.755	31661259
DeepCCS	[M+H]+	162.335	30932474
DeepCCS	[M-H]-	159.956	30932474
DeepCCS	[M-2H]-	192.842	30932474
DeepCCS	[M+Na]+	168.407	30932474
AllCCS	[M+H]+	155.7	32859911
AllCCS	[M+H-H2O]+	152.2	32859911
AllCCS	[M+NH4]+	158.9	32859911
AllCCS	[M+Na]+	159.9	32859911
AllCCS	[M-H]-	161.1	32859911
AllCCS	[M+Na-2H]-	161.4	32859911
AllCCS	[M+HCOO]-	161.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.58 minutes	32390414
Predicted by Siyang on May 30, 2022	18.1175 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.96 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2995.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	543.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	215.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	320.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	325.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	787.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	975.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	73.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1381.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	537.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1758.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	507.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	618.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	417.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	460.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	11.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl neopentyl phthalic acid	COC(=O)C1=CC=CC=C1C(=O)OCC(C)(C)C	2418.3	Standard polar	33892256
Methyl neopentyl phthalic acid	COC(=O)C1=CC=CC=C1C(=O)OCC(C)(C)C	1772.7	Standard non polar	33892256
Methyl neopentyl phthalic acid	COC(=O)C1=CC=CC=C1C(=O)OCC(C)(C)C	1767.2	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 - Methyl neopentyl phthalic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-2900000000-4a8755d611227d0fb059	2017-09-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl neopentyl phthalic acid 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 - Methyl neopentyl phthalic acid 10V, Negative-QTOF	splash10-0002-0190000000-c5b4d0e17d176bf514c2	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl neopentyl phthalic acid 20V, Negative-QTOF	splash10-0002-2590000000-43ed6ca2cc6bdf05b4d9	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl neopentyl phthalic acid 40V, Negative-QTOF	splash10-004r-9300000000-b33946fd3062b8ff741a	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl neopentyl phthalic acid 10V, Positive-QTOF	splash10-0fk9-6490000000-fa0bdbbc031a637b959d	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl neopentyl phthalic acid 20V, Positive-QTOF	splash10-00di-9410000000-a7cdf4c18e51932d292e	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl neopentyl phthalic acid 40V, Positive-QTOF	splash10-0ab9-9500000000-4aa5922f40605c6553a6	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl neopentyl phthalic acid 10V, Negative-QTOF	splash10-0002-0190000000-cf253af3d5a1d0532cca	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl neopentyl phthalic acid 20V, Negative-QTOF	splash10-000g-1930000000-495d3e01ff335ffc39cc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl neopentyl phthalic acid 40V, Negative-QTOF	splash10-004i-9700000000-282f037d1375860c9b9c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl neopentyl phthalic acid 10V, Positive-QTOF	splash10-014i-0790000000-31e9a339bb2089250731	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl neopentyl phthalic acid 20V, Positive-QTOF	splash10-0a5i-1900000000-831b2537faf4fa96a926	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl neopentyl phthalic acid 40V, Positive-QTOF	splash10-0a4i-9700000000-cadbd49c677c4782b4cb	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Normal	24130822	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24922509	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Autism	24130822	details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Pervasive Developmental Disorder Not Otherwise Specified	24130822	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Immunoglobulin A nephropathy (IgAN) non progressor	24922509	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Immunoglobulin A nephropathy (IgAN) progressor	24922509	details

Associated Disorders and Diseases

Disease References

Autism
De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]

Associated OMIM IDs

209850 (Autism)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4929995

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6424504

PDB ID

Not Available

ChEBI ID

174295

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

Not Available

Showing metabocard for Methyl neopentyl phthalic acid (HMDB0094669)

MOL for HMDB0094669 (Methyl neopentyl phthalic acid)

3D MOL for HMDB0094669 (Methyl neopentyl phthalic acid)

3D SDF for HMDB0094669 (Methyl neopentyl phthalic acid)

3D-SDF for HMDB0094669 (Methyl neopentyl phthalic acid)

PDB for HMDB0094669 (Methyl neopentyl phthalic acid)

3D PDB for HMDB0094669 (Methyl neopentyl phthalic acid)

SMILES for HMDB0094669 (Methyl neopentyl phthalic acid)

INCHI for HMDB0094669 (Methyl neopentyl phthalic acid)

Structure for HMDB0094669 (Methyl neopentyl phthalic acid)

3D Structure for HMDB0094669 (Methyl neopentyl phthalic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra