Showing metabocard for 6-Ethyl-o-cresol (MMDBc0047662)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:36:34 UTC
Update Date2022-09-01 01:47:35 UTC
Metabolite IDMMDBc0047662
Metabolite Identification
Common Name6-Ethyl-o-cresol
Description
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000560be24f8550>

519333
  Mrv0541 12191220562D          

 22 22  0  0  0  0            999 V2000
    3.7935    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934    0.6764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357    0.6764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360   -1.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    0.3151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -0.3836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -0.5708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782   -0.1583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.5404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667    0.7276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  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
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x0000560be24f8550>

HMDB0059896
     RDKit          3D
6-Ethyl-o-cresol
 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.0632    0.1743   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146   -0.7066    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.0130    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361    1.3852    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638    2.0593    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987    1.3200   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720   -0.0601   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903   -0.8995   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548   -0.7216    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6005   -2.1080    0.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6900    0.6838   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735   -0.4245   -0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310    0.9439    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602   -1.6941   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208   -0.8830    1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630    1.9210    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    3.1384    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709    1.8156   -0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172   -1.1262   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823   -1.8197    0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815   -0.3233   -0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2310   -2.6617    0.1312 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 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
  5 17  1  0
  6 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
 10 22  1  0
M  END
Download

3D SDF for #<Metabolite:0x0000560be24f8550>

519333
  Mrv0541 12191220562D          

 22 22  0  0  0  0            999 V2000
    3.7935    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934    0.6764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357    0.6764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360   -1.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    0.3151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -0.3836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -0.5708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782   -0.1583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.5404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667    0.7276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  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
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047662

> <DATABASE_NAME>
MIME

> <SMILES>
[H]OC1=C(C([H])=C([H])C([H])=C1C([H])([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O/c1-3-8-6-4-5-7(2)9(8)10/h4-6,10H,3H2,1-2H3

> <INCHI_KEY>
CIRRFAQIWQFQSS-UHFFFAOYSA-N

> <FORMULA>
C9H12O

> <MOLECULAR_WEIGHT>
136.191

> <EXACT_MASS>
136.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.771405114759773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethyl-6-methylphenol

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
3.1410919379999998

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.669783104325719

> <JCHEM_PKA_STRONGEST_BASIC>
-5.456700831940823

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
42.722300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-6-methylphenol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x0000560be24f8550>

HMDB0059896
     RDKit          3D
6-Ethyl-o-cresol
 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.0632    0.1743   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146   -0.7066    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.0130    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361    1.3852    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638    2.0593    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987    1.3200   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720   -0.0601   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903   -0.8995   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548   -0.7216    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6005   -2.1080    0.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6900    0.6838   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735   -0.4245   -0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310    0.9439    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602   -1.6941   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208   -0.8830    1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630    1.9210    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    3.1384    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709    1.8156   -0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172   -1.1262   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823   -1.8197    0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815   -0.3233   -0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2310   -2.6617    0.1312 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 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
  5 17  1  0
  6 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
 10 22  1  0
M  END
Download

PDB for #<Metabolite:0x0000560be24f8550>

HEADER    PROTEIN                                 19-DEC-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 519333                                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-12         0                                  
HETATM    1  O   UNK     0       7.081   2.071   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.747  -0.239   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.414   0.531   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.081   0.531   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.415  -0.239   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.747  -1.779   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.415  -1.779   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.080  -0.239   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.081  -2.549   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.749   0.531   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       5.028   1.263   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0       3.800   1.263   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       4.921  -2.256   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       9.242  -2.256   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       2.603   0.588   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       2.253  -0.716   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       3.557  -1.066   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       7.081  -3.504   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0      10.226  -0.296   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0      10.576   1.009   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       9.271   1.358   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       7.908   2.549   0.000  0.00  0.00           H+0
CONECT    1    4   22                                                       
CONECT    2    3    4    6                                                  
CONECT    3    2    8   11   12                                             
CONECT    4    1    2    5                                                  
CONECT    5    4    7   10                                                  
CONECT    6    2    9   13                                                  
CONECT    7    5    9   14                                                  
CONECT    8    3   15   16   17                                             
CONECT    9    6    7   18                                                  
CONECT   10    5   19   20   21                                             
CONECT   11    3                                                            
CONECT   12    3                                                            
CONECT   13    6                                                            
CONECT   14    7                                                            
CONECT   15    8                                                            
CONECT   16    8                                                            
CONECT   17    8                                                            
CONECT   18    9                                                            
CONECT   19   10                                                            
CONECT   20   10                                                            
CONECT   21   10                                                            
CONECT   22    1                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END
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3D PDB for #<Metabolite:0x0000560be24f8550>

COMPND    HMDB0059896
HETATM    1  C1  UNL     1      -3.063   0.174  -0.044  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.915  -0.707   0.459  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.608  -0.013   0.233  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.536   1.385   0.224  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.664   2.059   0.019  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.799   1.320  -0.175  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.772  -0.060  -0.175  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.990  -0.900  -0.403  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.555  -0.722   0.031  1.00  0.00           C  
HETATM   10  O1  UNL     1       0.601  -2.108   0.019  1.00  0.00           O  
HETATM   11  H1  UNL     1      -2.690   0.684  -0.946  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.974  -0.424  -0.265  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.231   0.944   0.730  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.960  -1.694  -0.092  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.121  -0.883   1.532  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.463   1.921   0.380  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.659   3.138   0.009  1.00  0.00           H  
HETATM   18  H8  UNL     1       2.771   1.816  -0.331  1.00  0.00           H  
HETATM   19  H9  UNL     1       3.117  -1.126  -1.471  1.00  0.00           H  
HETATM   20  H10 UNL     1       2.982  -1.820   0.216  1.00  0.00           H  
HETATM   21  H11 UNL     1       3.882  -0.323  -0.082  1.00  0.00           H  
HETATM   22  H12 UNL     1      -0.231  -2.662   0.131  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    6   17
CONECT    6    7   18
CONECT    7    8    9    9
CONECT    8   19   20   21
CONECT    9   10
CONECT   10   22
END
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SMILES for #<Metabolite:0x0000560be24f8550>

[H]OC1=C(C([H])=C([H])C([H])=C1C([H])([H])C([H])([H])[H])C([H])([H])[H]
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INCHI for #<Metabolite:0x0000560be24f8550>

InChI=1S/C9H12O/c1-3-8-6-4-5-7(2)9(8)10/h4-6,10H,3H2,1-2H3
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SynonymsNot Available
Molecular FormulaC9H12O
Average Mass136.191
Monoisotopic Mass136.088815006
IUPAC Name2-ethyl-6-methylphenol
Traditional Name2-ethyl-6-methylphenol
CAS Registry NumberNot Available
SMILES
[H]OC1=C(C([H])=C([H])C([H])=C1C([H])([H])C([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C9H12O/c1-3-8-6-4-5-7(2)9(8)10/h4-6,10H,3H2,1-2H3
InChI KeyCIRRFAQIWQFQSS-UHFFFAOYSA-N