Showing metabocard for 2-Ethyl-p-xylene (MMDBc0047639)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:35:23 UTC
Update Date2022-09-01 01:47:28 UTC
MiMeDB IDMMDBc0047639
Metabolite Identification
Common Name2-Ethyl-p-xylene
Description
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x000055b76a6882e8>

15653
  Mrv0541 12191221502D          

 24 24  0  0  0  0            999 V2000
    3.0790    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
    3.0790    1.0313    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
    3.7935   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.4438    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
    3.7935    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9041    1.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753    0.9424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -1.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493    1.0008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378    1.8867    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
    4.2522   -1.8867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637   -1.0008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x000055b76a6882e8>

HMDB0059890
     RDKit          3D
2-Ethyl-p-xylene
 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.4625   -1.4060   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786   -0.6189    0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -0.1006    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.6700    0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   -0.1994    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098   -0.8718    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074    0.9031   -0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865    1.4756   -0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993    1.0023   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585    1.6988   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919   -0.9956   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5372   -2.4835    0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040   -1.3646   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2694    0.2680    1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262   -1.2740    1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877   -1.5430    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743   -0.1309    0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1790   -1.6519    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332   -1.3970   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555    1.2700   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858    2.3498   -1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448    2.6021   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0855    2.0805    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3789    1.0570   -1.3281 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
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  4 16  1  0
  6 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
Download

3D SDF for #<Metabolite:0x000055b76a6882e8>

15653
  Mrv0541 12191221502D          

 24 24  0  0  0  0            999 V2000
    3.0790    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
    3.0790    1.0313    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
    3.7935   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.4438    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
    3.7935    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9041    1.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753    0.9424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -1.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493    1.0008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378    1.8867    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
    4.2522   -1.8867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637   -1.0008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047639

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C1=C([H])C(=C(C([H])=C1C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H14/c1-4-10-7-8(2)5-6-9(10)3/h5-7H,4H2,1-3H3

> <INCHI_KEY>
AXIUBBVSOWPLDA-UHFFFAOYSA-N

> <FORMULA>
C10H14

> <MOLECULAR_WEIGHT>
134.2182

> <EXACT_MASS>
134.109550448

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.02858588759903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethyl-1,4-dimethylbenzene

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
3.958078649

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
45.782599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-1,4-dimethylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x000055b76a6882e8>

HMDB0059890
     RDKit          3D
2-Ethyl-p-xylene
 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.4625   -1.4060   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786   -0.6189    0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -0.1006    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.6700    0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   -0.1994    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098   -0.8718    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074    0.9031   -0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865    1.4756   -0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993    1.0023   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585    1.6988   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919   -0.9956   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5372   -2.4835    0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040   -1.3646   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2694    0.2680    1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262   -1.2740    1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877   -1.5430    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743   -0.1309    0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1790   -1.6519    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332   -1.3970   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555    1.2700   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858    2.3498   -1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448    2.6021   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0855    2.0805    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3789    1.0570   -1.3281 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
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  4 16  1  0
  6 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
Download

PDB for #<Metabolite:0x000055b76a6882e8>

HEADER    PROTEIN                                 19-DEC-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 15653                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-12         0                                  
HETATM    1  C   UNK     0       5.747   0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.414  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.747   1.925   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.081  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.081  -1.925   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.414  -1.925   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.747  -2.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.080   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.081   2.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.415  -2.695   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       5.421   2.822   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0       4.807   1.759   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       7.908   0.092   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       3.587  -2.402   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       5.747  -3.650   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       7.559   1.868   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       7.908   3.172   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       6.604   3.522   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       3.557   1.212   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       2.253   0.862   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       2.603  -0.442   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       7.937  -3.522   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       9.242  -3.172   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       8.892  -1.868   0.000  0.00  0.00           H+0
CONECT    1    2    3    4                                                  
CONECT    2    1    6    8                                                  
CONECT    3    1    9   11   12                                             
CONECT    4    1    5   13                                                  
CONECT    5    4    7   10                                                  
CONECT    6    2    7   14                                                  
CONECT    7    5    6   15                                                  
CONECT    8    2   19   20   21                                             
CONECT    9    3   16   17   18                                             
CONECT   10    5   22   23   24                                             
CONECT   11    3                                                            
CONECT   12    3                                                            
CONECT   13    4                                                            
CONECT   14    6                                                            
CONECT   15    7                                                            
CONECT   16    9                                                            
CONECT   17    9                                                            
CONECT   18    9                                                            
CONECT   19    8                                                            
CONECT   20    8                                                            
CONECT   21    8                                                            
CONECT   22   10                                                            
CONECT   23   10                                                            
CONECT   24   10                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END
Download

3D PDB for #<Metabolite:0x000055b76a6882e8>

COMPND    HMDB0059890
HETATM    1  C1  UNL     1      -2.463  -1.406  -0.036  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.679  -0.619   0.987  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.404  -0.101   0.424  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.818  -0.670   0.694  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.004  -0.199   0.175  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.310  -0.872   0.505  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.007   0.903  -0.667  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.787   1.476  -0.940  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.399   1.002  -0.420  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.658   1.699  -0.784  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.492  -0.996  -0.063  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.537  -2.483   0.223  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.004  -1.365  -1.042  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.269   0.268   1.348  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.526  -1.274   1.863  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.788  -1.543   1.366  1.00  0.00           H  
HETATM   17  H7  UNL     1       4.074  -0.131   0.736  1.00  0.00           H  
HETATM   18  H8  UNL     1       3.179  -1.652   1.270  1.00  0.00           H  
HETATM   19  H9  UNL     1       3.633  -1.397  -0.441  1.00  0.00           H  
HETATM   20  H10 UNL     1       2.955   1.270  -1.072  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.786   2.350  -1.608  1.00  0.00           H  
HETATM   22  H12 UNL     1      -1.445   2.602  -1.375  1.00  0.00           H  
HETATM   23  H13 UNL     1      -2.086   2.081   0.182  1.00  0.00           H  
HETATM   24  H14 UNL     1      -2.379   1.057  -1.328  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4    4    9
CONECT    4    5   16
CONECT    5    6    7    7
CONECT    6   17   18   19
CONECT    7    8   20
CONECT    8    9    9   21
CONECT    9   10
CONECT   10   22   23   24
END
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SMILES for #<Metabolite:0x000055b76a6882e8>

[H]C1=C([H])C(=C(C([H])=C1C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]
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INCHI for #<Metabolite:0x000055b76a6882e8>

InChI=1S/C10H14/c1-4-10-7-8(2)5-6-9(10)3/h5-7H,4H2,1-3H3
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SynonymsNot Available
Chemical FormulaC10H14
Average Molecular Weight134.2182
Monoisotopic Molecular Weight134.109550448
IUPAC Name2-ethyl-1,4-dimethylbenzene
Traditional Name2-ethyl-1,4-dimethylbenzene
CAS Registry NumberNot Available
SMILES
[H]C1=C([H])C(=C(C([H])=C1C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C10H14/c1-4-10-7-8(2)5-6-9(10)3/h5-7H,4H2,1-3H3
InChI KeyAXIUBBVSOWPLDA-UHFFFAOYSA-N