Showing metabocard for 3,4-Dimethylcatechol (MMDBc0015270)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 06:08:11 UTC
Update Date2022-08-31 06:39:03 UTC
Metabolite IDMMDBc0015270
Metabolite Identification
Common Name3,4-Dimethylcatechol
Description3,4-dimethylbenzene-1,2-diol, also known as 3,4-dimethylcatechol, belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. 3,4-dimethylbenzene-1,2-diol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f46d8012c98>


  Mrv1652305152108082D          

 10 10  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f46d8012c98>

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3D SDF for #<Metabolite:0x00007f46d8012c98>

  Mrv1652305152108082D          

 10 10  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0015270

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O2/c1-5-3-4-7(9)8(10)6(5)2/h3-4,9-10H,1-2H3

> <INCHI_KEY>
RYHGQTREHREIBC-UHFFFAOYSA-N

> <FORMULA>
C8H10O2

> <MOLECULAR_WEIGHT>
138.166

> <EXACT_MASS>
138.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.736179574879047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dimethylbenzene-1,2-diol

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
2.3929579513333334

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.205654380159306

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.828750488807774

> <JCHEM_PKA_STRONGEST_BASIC>
-6.243655635990785

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
40.1022

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dimethylbenzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f46d8012c98>
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PDB for #<Metabolite:0x00007f46d8012c98>
HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    1    3    6                                                  
CONECT    6    2    5    8                                                  
CONECT    7    4    8    9                                                  
CONECT    8    6    7   10                                                  
CONECT    9    7                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for #<Metabolite:0x00007f46d8012c98>
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SMILES for #<Metabolite:0x00007f46d8012c98>
CC1=C(C)C(O)=C(O)C=C1
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INCHI for #<Metabolite:0x00007f46d8012c98>
InChI=1S/C8H10O2/c1-5-3-4-7(9)8(10)6(5)2/h3-4,9-10H,1-2H3
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Synonyms
ValueSource
3,4-DimethylcatecholMeSH
3,4-Dimethylcatechol, dipotassium saltMeSH
Molecular FormulaC8H10O2
Average Mass138.166
Monoisotopic Mass138.068079562
IUPAC Name3,4-dimethylbenzene-1,2-diol
Traditional Name3,4-dimethylbenzene-1,2-diol
CAS Registry NumberNot Available
SMILES
CC1=C(C)C(O)=C(O)C=C1
InChI Identifier
InChI=1S/C8H10O2/c1-5-3-4-7(9)8(10)6(5)2/h3-4,9-10H,1-2H3
InChI KeyRYHGQTREHREIBC-UHFFFAOYSA-N