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Showing metabocard for m-Ethyl_toluene (HMDB0059848)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-03-07 21:32:49 UTC
Update Date2022-03-07 03:17:37 UTC
HMDB IDHMDB0059848
Secondary Accession Numbers
  • HMDB59848
Metabolite Identification
Common Namem-Ethyl_toluene
Descriptionm-Ethyl_toluene belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group. m-Ethyl_toluene is possibly neutral. These are compounds containing a benzene ring which bears a methane group.
Structure
Data?1563865982
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059848 (m-Ethyl_toluene)

12100
  Mrv1652303202019022D          

 21 21  0  0  0  0            999 V2000
    3.0789    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.0313    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
    2.3645   -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
    3.0789   -1.4438    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
    3.7935   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040    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
    1.9215    0.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.9553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492    1.0008    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
    3.5377    1.8867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -1.0008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -1.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -1.8867    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  5  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
Download

3D MOL for HMDB0059848 (m-Ethyl_toluene)

HMDB0059848
     RDKit          3D
m-Ethyl_toluene
 21 21  0  0  0  0  0  0  0  0999 V2000
    2.7652   -0.7185   -0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278   -0.5669    0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358    0.0642    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5577    1.4391    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400    2.0302    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278    1.2781   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220   -0.0992   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8338   -0.8931   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4379   -0.7043    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154   -1.7642   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266   -0.1362   -1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7735   -0.2962   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428   -1.5976    1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004    0.0856    1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    2.0421    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604    3.1067    0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6877    1.7403   -0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640   -1.9809   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6236   -0.6401    0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1109   -0.6003   -1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656   -1.7887    0.1068 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  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
M  END
Download

3D SDF for HMDB0059848 (m-Ethyl_toluene)

12100
  Mrv1652303202019022D          

 21 21  0  0  0  0            999 V2000
    3.0789    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.0313    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
    2.3645   -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
    3.0789   -1.4438    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
    3.7935   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040    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
    1.9215    0.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.9553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492    1.0008    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
    3.5377    1.8867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -1.0008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -1.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -1.8867    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  5  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059848

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12/c1-3-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3

> <INCHI_KEY>
ZLCSFXXPPANWQY-UHFFFAOYSA-N

> <FORMULA>
C9H12

> <MOLECULAR_WEIGHT>
120.1916

> <EXACT_MASS>
120.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.016534454161802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethyl-3-methylbenzene

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.4446572596666662

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
40.7414

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
M-ethyltoluene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0059848 (m-Ethyl_toluene)

HMDB0059848
     RDKit          3D
m-Ethyl_toluene
 21 21  0  0  0  0  0  0  0  0999 V2000
    2.7652   -0.7185   -0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278   -0.5669    0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358    0.0642    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5577    1.4391    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400    2.0302    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278    1.2781   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220   -0.0992   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8338   -0.8931   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4379   -0.7043    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154   -1.7642   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266   -0.1362   -1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7735   -0.2962   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428   -1.5976    1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004    0.0856    1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    2.0421    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604    3.1067    0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6877    1.7403   -0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640   -1.9809   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6236   -0.6401    0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1109   -0.6003   -1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656   -1.7887    0.1068 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  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
M  END
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PDB for HMDB0059848 (m-Ethyl_toluene)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 12100                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       5.747   0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.747   1.925   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.414  -0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.414  -1.925   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.081  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.747  -2.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.081   2.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.081  -1.925   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.080  -2.695   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       5.421   2.822   0.000  0.00  0.00           H+0
HETATM   11  H   UNK     0       4.807   1.759   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0       3.587   0.092   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       5.747  -3.650   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       7.559   1.868   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       7.908   3.172   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       6.604   3.522   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       7.908  -2.402   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       2.603  -1.868   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       2.253  -3.172   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       3.557  -3.522   0.000  0.00  0.00           H+0
CONECT    1    2    3    5                                                  
CONECT    2    1    7   10   11                                             
CONECT    3    1    4   12                                                  
CONECT    4    3    6    9                                                  
CONECT    5    1    8   13                                                  
CONECT    6    4    8   14                                                  
CONECT    7    2   15   16   17                                             
CONECT    8    5    6   18                                                  
CONECT    9    4   19   20   21                                             
CONECT   10    2                                                            
CONECT   11    2                                                            
CONECT   12    3                                                            
CONECT   13    5                                                            
CONECT   14    6                                                            
CONECT   15    7                                                            
CONECT   16    7                                                            
CONECT   17    7                                                            
CONECT   18    8                                                            
CONECT   19    9                                                            
CONECT   20    9                                                            
CONECT   21    9                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END
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3D PDB for HMDB0059848 (m-Ethyl_toluene)

COMPND    HMDB0059848
HETATM    1  C1  UNL     1       2.765  -0.719  -0.396  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.928  -0.567   0.854  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.636   0.064   0.481  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.558   1.439   0.506  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.640   2.030   0.160  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.728   1.278  -0.201  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.622  -0.099  -0.218  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.834  -0.893  -0.618  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.438  -0.704   0.124  1.00  0.00           C  
HETATM   10  H1  UNL     1       2.815  -1.764  -0.737  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.327  -0.136  -1.253  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.774  -0.296  -0.142  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.743  -1.598   1.268  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.400   0.086   1.616  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.428   2.042   0.795  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.760   3.107   0.162  1.00  0.00           H  
HETATM   17  H8  UNL     1      -2.688   1.740  -0.479  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.564  -1.981  -0.527  1.00  0.00           H  
HETATM   19  H10 UNL     1      -3.624  -0.640   0.132  1.00  0.00           H  
HETATM   20  H11 UNL     1      -3.111  -0.600  -1.634  1.00  0.00           H  
HETATM   21  H12 UNL     1      -0.366  -1.789   0.107  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4    4    9
CONECT    4    5   15
CONECT    5    6    6   16
CONECT    6    7   17
CONECT    7    8    9    9
CONECT    8   18   19   20
CONECT    9   21
END
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SMILES for HMDB0059848 (m-Ethyl_toluene)

[H]C1=C([H])C(=C([H])C(=C1[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]
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INCHI for HMDB0059848 (m-Ethyl_toluene)

InChI=1S/C9H12/c1-3-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3
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Synonyms
ValueSource
1-Methyl-3-ethylbenzeneChEBI
m-EthylmethylbenzeneChEBI
m-EthyltolueneChEBI
m-MethylethylbenzeneChEBI
Chemical FormulaC9H12
Average Molecular Weight120.1916
Monoisotopic Molecular Weight120.093900384
IUPAC Name1-ethyl-3-methylbenzene
Traditional NameM-ethyltoluene
CAS Registry NumberNot Available
SMILES
[H]C1=C([H])C(=C([H])C(=C1[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C9H12/c1-3-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3
InChI KeyZLCSFXXPPANWQY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassToluenes
Direct ParentToluenes
Alternative Parents
Substituents
  • Toluene
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Breath
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Crohn's disease 		details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Crohn's disease
  1. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC14522
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12100
PDB IDNot Available
ChEBI ID77512
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