Showing metabocard for p-Cresol (MMDBc0000003)

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Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-27 23:39:38 UTC
Update Date2024-09-27 21:44:30 UTC
Metabolite IDMMDBc0000003
Metabolite Identification
Common Namep-Cresol
Description
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f53b880d7f8>

  Mrv1652309272007362D          

  8  8  0  0  0  0            999 V2000
    0.5801    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801    0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    1.9294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482    0.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f53b880d7f8>

HMDB0001858
     RDKit          3D
p-Cresol
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4917    0.0122   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960   -0.0026   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -1.1791   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1004   -1.1644   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8225    0.0083   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2196    0.0251    0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0871    1.1759    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912    1.1789    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257   -0.8254   -0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7842    1.0063   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746   -0.1906    0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275   -2.1089   -0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6608   -2.0960   -0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6584   -0.0457    0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6601    2.0913    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383    2.1146    0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
M  END
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3D SDF for #<Metabolite:0x00007f53b880d7f8>

  Mrv1652309272007362D          

  8  8  0  0  0  0            999 V2000
    0.5801    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801    0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    1.9294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482    0.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000003

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3

> <INCHI_KEY>
IWDCLRJOBJJRNH-UHFFFAOYSA-N

> <FORMULA>
C7H8O

> <MOLECULAR_WEIGHT>
108.1378

> <EXACT_MASS>
108.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.926991180769898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylphenol

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.1831018836666667

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.357335371423924

> <JCHEM_PKA_STRONGEST_BASIC>
-5.436049745016864

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
33.0801

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
P-cresol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f53b880d7f8>

HMDB0001858
     RDKit          3D
p-Cresol
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4917    0.0122   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960   -0.0026   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -1.1791   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1004   -1.1644   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8225    0.0083   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2196    0.0251    0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0871    1.1759    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912    1.1789    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257   -0.8254   -0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7842    1.0063   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746   -0.1906    0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275   -2.1089   -0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6608   -2.0960   -0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6584   -0.0457    0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6601    2.0913    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383    2.1146    0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
M  END
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PDB for #<Metabolite:0x00007f53b880d7f8>

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0       1.083   3.602   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.250   2.832   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.250   1.291   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.083   0.521   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.417   1.291   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.417   2.832   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.750   3.602   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.583   0.522   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    3                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for #<Metabolite:0x00007f53b880d7f8>

COMPND    HMDB0001858
HETATM    1  C1  UNL     1       2.492   0.012  -0.107  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.996  -0.003  -0.080  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.280  -1.179  -0.163  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.100  -1.164  -0.135  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.823   0.008  -0.024  1.00  0.00           C  
HETATM    6  O1  UNL     1      -3.220   0.025   0.004  1.00  0.00           O  
HETATM    7  C6  UNL     1      -1.087   1.176   0.058  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.291   1.179   0.032  1.00  0.00           C  
HETATM    9  H1  UNL     1       2.826  -0.825  -0.754  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.784   1.006  -0.484  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.875  -0.191   0.927  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.828  -2.109  -0.251  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.661  -2.096  -0.202  1.00  0.00           H  
HETATM   14  H6  UNL     1      -3.658  -0.046   0.935  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.660   2.091   0.145  1.00  0.00           H  
HETATM   16  H8  UNL     1       0.838   2.115   0.099  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3    8
CONECT    3    4   12
CONECT    4    5    5   13
CONECT    5    6    7
CONECT    6   14
CONECT    7    8    8   15
CONECT    8   16
END
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SMILES for #<Metabolite:0x00007f53b880d7f8>

CC1=CC=C(O)C=C1
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INCHI for #<Metabolite:0x00007f53b880d7f8>

InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
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Synonyms
Molecular FormulaC7H8O
Average Mass108.1378
Monoisotopic Mass108.057514878
IUPAC Name4-methylphenol
Traditional NameP-cresol
CAS Registry Number106-44-5
SMILES
CC1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
InChI KeyIWDCLRJOBJJRNH-UHFFFAOYSA-N