Showing metabocard for M-Propyltoluene (MMDBc0047723)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:39:42 UTC
Update Date2024-10-17 04:14:50 UTC
Metabolite IDMMDBc0047723
Metabolite Identification
Common NameM-Propyltoluene
Descriptionm-Propyltoluene belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. m-Propyltoluene is possibly neutral. These are compounds containing a benzene ring which bears a methane group.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f923c71a0e0>

14092
  Mrv0541 12191221342D          

 24 24  0  0  0  0            999 V2000
    3.0789    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040    1.0994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752    0.5299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    0.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972    1.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -0.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049    1.8563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819    1.8563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942   -1.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -2.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -2.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  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:0x00007f923c71a0e0>

HMDB0059821
     RDKit          3D
m-Propyltoluene
 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.5568    1.1378   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853    0.7739    0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128   -0.0823   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478   -0.4936   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0850   -1.6573    0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3696   -2.0297    0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413   -1.2222    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174   -0.0586   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697    0.7913   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248    0.3143   -0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386    2.2172   -0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8175    0.5535   -0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920    0.8865    0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493    0.1333    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449    1.6659    0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358    0.4531   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943   -1.0195   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7640   -2.2798    0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604   -2.9451    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555   -1.4707    0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473    1.3314   -1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147    0.2139   -0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924    1.5686    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612    1.2182   -1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f923c71a0e0>

14092
  Mrv0541 12191221342D          

 24 24  0  0  0  0            999 V2000
    3.0789    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040    1.0994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752    0.5299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    0.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972    1.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -0.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049    1.8563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819    1.8563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942   -1.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -2.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -2.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  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>
MMDBc0047723

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14/c1-3-5-10-7-4-6-9(2)8-10/h4,6-8H,3,5H2,1-2H3

> <INCHI_KEY>
QUEBYVKXYIKVSO-UHFFFAOYSA-N

> <FORMULA>
C10H14

> <MOLECULAR_WEIGHT>
134.2182

> <EXACT_MASS>
134.109550448

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.10630467634153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-3-propylbenzene

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
3.8892259246666665

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
45.3424

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-3-propylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f923c71a0e0>

HMDB0059821
     RDKit          3D
m-Propyltoluene
 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.5568    1.1378   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853    0.7739    0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128   -0.0823   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478   -0.4936   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0850   -1.6573    0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3696   -2.0297    0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413   -1.2222    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174   -0.0586   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697    0.7913   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248    0.3143   -0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386    2.2172   -0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8175    0.5535   -0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920    0.8865    0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493    0.1333    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449    1.6659    0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358    0.4531   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943   -1.0195   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7640   -2.2798    0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604   -2.9451    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555   -1.4707    0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473    1.3314   -1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147    0.2139   -0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924    1.5686    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612    1.2182   -1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
M  END
Download

PDB for #<Metabolite:0x00007f923c71a0e0>

HEADER    PROTEIN                                 19-DEC-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 14092                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-12         0                                  
HETATM    1  C   UNK     0       5.747   1.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.747  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.081   1.925   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.414  -1.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.414  -2.695   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.081  -1.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.081   3.465   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.747  -3.465   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       3.080  -3.465   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       5.421   2.052   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0       4.807   0.989   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       7.408   1.028   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       8.021   2.091   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       3.587  -0.678   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       7.908  -0.678   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       8.036   3.465   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       7.081   4.420   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       6.126   3.465   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       5.747  -4.420   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       7.908  -3.172   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       2.603  -2.638   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       2.253  -3.942   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       3.557  -4.292   0.000  0.00  0.00           H+0
CONECT    1    2    3   11   12                                             
CONECT    2    1    4    6                                                  
CONECT    3    1    7   13   14                                             
CONECT    4    2    5   15                                                  
CONECT    5    4    8   10                                                  
CONECT    6    2    9   16                                                  
CONECT    7    3   17   18   19                                             
CONECT    8    5    9   20                                                  
CONECT    9    6    8   21                                                  
CONECT   10    5   22   23   24                                             
CONECT   11    1                                                            
CONECT   12    1                                                            
CONECT   13    3                                                            
CONECT   14    3                                                            
CONECT   15    4                                                            
CONECT   16    6                                                            
CONECT   17    7                                                            
CONECT   18    7                                                            
CONECT   19    7                                                            
CONECT   20    8                                                            
CONECT   21    9                                                            
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:0x00007f923c71a0e0>

COMPND    HMDB0059821
HETATM    1  C1  UNL     1      -3.557   1.138  -0.050  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.185   0.774   0.471  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.513  -0.082  -0.585  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.148  -0.494  -0.162  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.085  -1.657   0.543  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.370  -2.030   0.933  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.441  -1.222   0.610  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.217  -0.059  -0.094  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.370   0.791  -0.430  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.925   0.314  -0.485  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.639   2.217  -0.290  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.817   0.553  -0.960  1.00  0.00           H  
HETATM   13  H3  UNL     1      -4.292   0.887   0.755  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.249   0.133   1.386  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.545   1.666   0.629  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.436   0.453  -1.558  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.094  -1.020  -0.745  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.764  -2.280   0.789  1.00  0.00           H  
HETATM   19  H9  UNL     1       1.560  -2.945   1.489  1.00  0.00           H  
HETATM   20  H10 UNL     1       3.456  -1.471   0.891  1.00  0.00           H  
HETATM   21  H11 UNL     1       3.247   1.331  -1.398  1.00  0.00           H  
HETATM   22  H12 UNL     1       4.315   0.214  -0.489  1.00  0.00           H  
HETATM   23  H13 UNL     1       3.492   1.569   0.374  1.00  0.00           H  
HETATM   24  H14 UNL     1       0.761   1.218  -1.031  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5    5   10
CONECT    5    6   18
CONECT    6    7    7   19
CONECT    7    8   20
CONECT    8    9   10   10
CONECT    9   21   22   23
CONECT   10   24
END
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SMILES for #<Metabolite:0x00007f923c71a0e0>

[H]C1=C([H])C(=C([H])C(=C1[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H]
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INCHI for #<Metabolite:0x00007f923c71a0e0>

InChI=1S/C10H14/c1-3-5-10-7-4-6-9(2)8-10/h4,6-8H,3,5H2,1-2H3
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SynonymsNot Available
Molecular FormulaC10H14
Average Mass134.2182
Monoisotopic Mass134.109550448
IUPAC Name1-methyl-3-propylbenzene
Traditional Name1-methyl-3-propylbenzene
CAS Registry NumberNot Available
SMILES
[H]C1=C([H])C(=C([H])C(=C1[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C10H14/c1-3-5-10-7-4-6-9(2)8-10/h4,6-8H,3,5H2,1-2H3
InChI KeyQUEBYVKXYIKVSO-UHFFFAOYSA-N