Showing metabocard for Quinone (MMDBc0031144)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 00:37:02 UTC
Update Date2024-10-07 04:39:46 UTC
Metabolite IDMMDBc0031144
Metabolite Identification
Common NameQuinone
DescriptionQuinone is also called 1,4-benzoquinone or cyclohexadienedione. Quinones are oxidized derivatives of aromatic compounds and are often readily made from reactive aromatic compounds with electron-donating substituents such as phenols and catechols, which increase the nucleophilicity of the ring and contributes to the large redox potential needed to break aromaticity. Derivatives of quinones are common constituents of biologically relevant molecules. Some serve as electron acceptors in electron transport chains such as those in photosynthesis (plastoquinone, phylloquinone), and aerobic respiration (ubiquinone).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9234036538>


  Mrv1652309042000292D          

  8  8  0  0  0  0            999 V2000
   18.9714  -11.2749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9714  -14.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9714  -12.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9714  -13.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570  -12.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6859  -12.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570  -13.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6859  -13.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9234036538>

HMDB0003364
     RDKit          3D
Quinone
 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.7044    2.5500   -0.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677    1.3384   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010    0.3032   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196   -0.9757    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819   -1.3509    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728   -2.5767    0.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042   -0.3034    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453    0.9799   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536    0.5773   -0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821   -1.7563    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547   -0.5660    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7694    1.7800   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  2  1  0
  3  9  1  0
  4 10  1  0
  7 11  1  0
  8 12  1  0
M  END
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3D SDF for #<Metabolite:0x00007f9234036538>


  Mrv1652309042000292D          

  8  8  0  0  0  0            999 V2000
   18.9714  -11.2749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9714  -14.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9714  -12.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9714  -13.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570  -12.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6859  -12.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570  -13.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6859  -13.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031144

> <DATABASE_NAME>
MIME

> <SMILES>
O=C1C=CC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H

> <INCHI_KEY>
AZQWKYJCGOJGHM-UHFFFAOYSA-N

> <FORMULA>
C6H4O2

> <MOLECULAR_WEIGHT>
108.0948

> <EXACT_MASS>
108.021129372

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
9.745918249108637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
1.0241138113333332

> <ALOGPS_LOGS>
-0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.670583839914011

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
31.028799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.54e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quinone

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f9234036538>

HMDB0003364
     RDKit          3D
Quinone
 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.7044    2.5500   -0.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677    1.3384   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010    0.3032   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196   -0.9757    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819   -1.3509    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728   -2.5767    0.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042   -0.3034    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453    0.9799   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536    0.5773   -0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821   -1.7563    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547   -0.5660    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7694    1.7800   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  2  1  0
  3  9  1  0
  4 10  1  0
  7 11  1  0
  8 12  1  0
M  END
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PDB for #<Metabolite:0x00007f9234036538>

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  O   UNK     0      35.413 -21.046   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      35.413 -27.206   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      35.413 -22.586   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      35.413 -25.666   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      34.080 -23.356   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      36.747 -23.356   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      34.080 -24.896   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      36.747 -24.896   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5    6                                                  
CONECT    4    2    7    8                                                  
CONECT    5    3    7                                                       
CONECT    6    3    8                                                       
CONECT    7    4    5                                                       
CONECT    8    4    6                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for #<Metabolite:0x00007f9234036538>

COMPND    HMDB0003364
HETATM    1  O1  UNL     1      -0.704   2.550  -0.091  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.368   1.338  -0.048  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.401   0.303  -0.004  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.020  -0.976   0.042  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.382  -1.351   0.048  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.673  -2.577   0.092  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.404  -0.303   0.004  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.045   0.980  -0.042  1.00  0.00           C  
HETATM    9  H1  UNL     1      -2.454   0.577  -0.008  1.00  0.00           H  
HETATM   10  H2  UNL     1      -1.782  -1.756   0.075  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.455  -0.566   0.008  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.769   1.780  -0.076  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    8
CONECT    3    4    4    9
CONECT    4    5   10
CONECT    5    6    6    7
CONECT    7    8    8   11
CONECT    8   12
END
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SMILES for #<Metabolite:0x00007f9234036538>

O=C1C=CC(=O)C=C1
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INCHI for #<Metabolite:0x00007f9234036538>

InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H
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Synonyms
ValueSource
1,4-BenzochinonChEBI
2,5-Cyclohexadiene-1,4-dioneChEBI
Benzo-1,4-quinoneChEBI
BenzoquinoneChEBI
p-BenzoquinoneChEBI
p-ChinonChEBI
p-QuinoneChEBI
Para-benzoquinoneChEBI
ChinoneKegg
1,4-BenzoquinoneKegg
1,4-BenzoquineHMDB
1,4-Cyclohexadiene dioxideHMDB
1,4-CyclohexadienedioneHMDB
1,4-DiossibenzeneHMDB
1,4-Dioxy-benzolHMDB
1,4-DioxybenzeneHMDB
2,5-Cyclohexadiene-1-4-dioneHMDB
Benzo-chinonHMDB
ChinonHMDB
Cyclohexadiene-1,4-dioneHMDB
CyclohexadienedioneHMDB
EldoquinHMDB
Para-quinoneHMDB
Quinone1,4-benzoquinoneHMDB
Semiquinone anionHMDB
Semiquinone radicalsHMDB
Molecular FormulaC6H4O2
Average Mass108.0948
Monoisotopic Mass108.021129372
IUPAC Namecyclohexa-2,5-diene-1,4-dione
Traditional Namequinone
CAS Registry Number106-51-4
SMILES
O=C1C=CC(=O)C=C1
InChI Identifier
InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H
InChI KeyAZQWKYJCGOJGHM-UHFFFAOYSA-N