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Showing metabocard for m-Propyltoluene (HMDB0059821)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-07 21:31:20 UTC
Update Date2022-03-07 03:17:36 UTC
HMDB IDHMDB0059821
Secondary Accession Numbers
  • HMDB59821
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
Data?1563865979
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059821 (m-Propyltoluene)

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 HMDB0059821 (m-Propyltoluene)

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 HMDB0059821 (m-Propyltoluene)

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>
HMDB0059821

> <DATABASE_NAME>
hmdb

> <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 HMDB0059821 (m-Propyltoluene)

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 HMDB0059821 (m-Propyltoluene)

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
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3D PDB for HMDB0059821 (m-Propyltoluene)

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 HMDB0059821 (m-Propyltoluene)

[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 HMDB0059821 (m-Propyltoluene)

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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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H14
Average Molecular Weight134.2182
Monoisotopic Molecular Weight134.109550448
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
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Toluene
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.017 g/LALOGPS
logP4.37ALOGPS
logP3.89ChemAxon
logS-3.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity45.34 m³·mol⁻¹ChemAxon
Polarizability17.11 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+128.92331661259
DarkChem[M-H]-127.3431661259
DeepCCS[M+H]+141.36930932474
DeepCCS[M-H]-139.43630932474
DeepCCS[M-2H]-172.77130932474
DeepCCS[M+Na]+147.46630932474
AllCCS[M+H]+129.232859911
AllCCS[M+H-H2O]+124.832859911
AllCCS[M+NH4]+133.432859911
AllCCS[M+Na]+134.532859911
AllCCS[M-H]-131.432859911
AllCCS[M+Na-2H]-133.132859911
AllCCS[M+HCOO]-135.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.7.14 minutes32390414
Predicted by Siyang on May 30, 202218.3801 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.95 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2173.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid695.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid270.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid476.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid373.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid820.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid812.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)262.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1617.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid662.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1668.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid550.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid486.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate557.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA464.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water23.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
m-Propyltoluene[H]C1=C([H])C(=C([H])C(=C1[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H]1762.1Standard polar33892256
m-Propyltoluene[H]C1=C([H])C(=C([H])C(=C1[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H]1122.0Standard non polar33892256
m-Propyltoluene[H]C1=C([H])C(=C([H])C(=C1[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H]1107.5Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14092
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available