Showing metabocard for 2-hydroxy-5-methylquinone (MMDBc0055238)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:47:01 UTC
Update Date2022-08-12 20:09:17 UTC
Metabolite IDMMDBc0055238
Metabolite Identification
Common Name2-hydroxy-5-methylquinone
Description2-oxido-5-methylquinone belongs to the class of organic compounds known as p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively. Based on a literature review very few articles have been published on 2-oxido-5-methylquinone.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fa4e19cd3c0>


  Mrv1652306172221472D          

 10 10  0  0  0  0            999 V2000
    0.7145    2.0625    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
    0.0000    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
    1.4289   -0.0000    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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 10  7  1  0  0  0  0
M  CHG  1  10  -1
M  END
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3D MOL for #<Metabolite:0x00007fa4e19cd3c0>

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3D SDF for #<Metabolite:0x00007fa4e19cd3c0>

  Mrv1652306172221472D          

 10 10  0  0  0  0            999 V2000
    0.7145    2.0625    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
    0.0000    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
    1.4289   -0.0000    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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 10  7  1  0  0  0  0
M  CHG  1  10  -1
M  END
> <DATABASE_ID>
MMDBc0055238

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=CC(=O)C([O-])=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O3/c1-4-2-6(9)7(10)3-5(4)8/h2-3,10H,1H3/p-1

> <INCHI_KEY>
BMBZVGUSOUAIMK-UHFFFAOYSA-M

> <FORMULA>
C7H5O3

> <MOLECULAR_WEIGHT>
137.115

> <EXACT_MASS>
137.024417601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.366191577611012

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-3,6-dioxocyclohexa-1,4-dien-1-olate

> <JCHEM_LOGP>
0.9010066193333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.119153970368877

> <JCHEM_PKA_STRONGEST_BASIC>
-5.0517420533608695

> <JCHEM_POLAR_SURFACE_AREA>
57.2

> <JCHEM_REFRACTIVITY>
47.9036

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-3,6-dioxocyclohexa-1,4-dien-1-olate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fa4e19cd3c0>
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PDB for #<Metabolite:0x00007fa4e19cd3c0>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O-1
CONECT    1    4                                                            
CONECT    2    4    6                                                       
CONECT    3    5    7                                                       
CONECT    4    1    2    5                                                  
CONECT    5    3    4    8                                                  
CONECT    6    2    7    9                                                  
CONECT    7    3    6   10                                                  
CONECT    8    5                                                            
CONECT    9    6                                                            
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for #<Metabolite:0x00007fa4e19cd3c0>
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SMILES for #<Metabolite:0x00007fa4e19cd3c0>
CC1=CC(=O)C([O-])=CC1=O
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INCHI for #<Metabolite:0x00007fa4e19cd3c0>
InChI=1S/C7H6O3/c1-4-2-6(9)7(10)3-5(4)8/h2-3,10H,1H3/p-1
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Synonyms
ValueSource
2-Hydroxy-5-methylquinoneChEBI
2-Hydroxy-5-methylquinone(1-)ChEBI
Molecular FormulaC7H5O3
Average Mass137.115
Monoisotopic Mass137.024417601
IUPAC Name4-methyl-3,6-dioxocyclohexa-1,4-dien-1-olate
Traditional Name4-methyl-3,6-dioxocyclohexa-1,4-dien-1-olate
CAS Registry NumberNot Available
SMILES
CC1=CC(=O)C([O-])=CC1=O
InChI Identifier
InChI=1S/C7H6O3/c1-4-2-6(9)7(10)3-5(4)8/h2-3,10H,1H3/p-1
InChI KeyBMBZVGUSOUAIMK-UHFFFAOYSA-M