Showing metabocard for Ubiquinol-0 (MMDBc0053888)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-05-16 21:37:40 UTC
Update Date2025-01-17 00:34:54 UTC
Metabolite IDMMDBc0053888
Metabolite Identification
Common NameUbiquinol-0
Description2,3-Dimethoxy-5-methylhydroquinone, also known as ubiquinol 7 or coenzyme Q0 reduced form, belongs to the class of organic compounds known as ubiquinols. These are coenzyme Q derivatives containing a 5, 6-dimethoxy-3-methylbenzene-1,4-diol moiety to which an isoprenyl group is attached at ring position 2(or 6). Based on a literature review a small amount of articles have been published on 2,3-Dimethoxy-5-methylhydroquinone.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f92284d7a08>


  Mrv1572009251513252D          

 13 13  0  0  0  0            999 V2000
    0.7144    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.2375    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
    0.7144    1.2375    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  1  0  0  0  0
 13  3  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f92284d7a08>

HMDB0246128
     RDKit          3D
2,3-Dimethoxy-5-methylhydroquinone
 25 25  0  0  0  0  0  0  0  0999 V2000
    2.3126    2.3194   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388    1.1678    0.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777    0.6286    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621    1.0604    1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0922    2.0307    2.1954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6479    0.5579    1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   -0.4109    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450   -0.9513    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386   -0.8638   -0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1031   -1.8322   -1.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4351   -0.3352   -0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932   -0.7560   -1.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747   -1.8535   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157    2.3243   -1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009    2.3680   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589    3.1992    0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420    2.3604    2.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340    0.9252    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3442   -1.9536    0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4513   -1.1136   -1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9755   -0.2384    0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4040   -2.2043   -2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7884   -2.7837   -1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942   -1.8362    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137   -1.8090   -1.2163 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 11  3  1  0
  1 14  1  0
  1 15  1  0
  1 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
 13 23  1  0
 13 24  1  0
 13 25  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f92284d7a08>


  Mrv1572009251513252D          

 13 13  0  0  0  0            999 V2000
    0.7144    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.2375    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
    0.7144    1.2375    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  1  0  0  0  0
 13  3  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0053888

> <DATABASE_NAME>
MIME

> <SMILES>
COC1=C(O)C=C(C)C(O)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4,10-11H,1-3H3

> <INCHI_KEY>
DSBZYDDWLLIJJS-UHFFFAOYSA-N

> <FORMULA>
C9H12O4

> <MOLECULAR_WEIGHT>
184.191

> <EXACT_MASS>
184.073558866

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.50163235351502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dimethoxy-5-methylbenzene-1,4-diol

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
1.5641940306666668

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.258522546752141

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.40553489036218

> <JCHEM_PKA_STRONGEST_BASIC>
-4.663886399390629

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
47.98740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ubiquinol-0

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f92284d7a08>

HMDB0246128
     RDKit          3D
2,3-Dimethoxy-5-methylhydroquinone
 25 25  0  0  0  0  0  0  0  0999 V2000
    2.3126    2.3194   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388    1.1678    0.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777    0.6286    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621    1.0604    1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0922    2.0307    2.1954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6479    0.5579    1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   -0.4109    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450   -0.9513    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386   -0.8638   -0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1031   -1.8322   -1.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4351   -0.3352   -0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932   -0.7560   -1.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747   -1.8535   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157    2.3243   -1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009    2.3680   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589    3.1992    0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420    2.3604    2.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340    0.9252    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3442   -1.9536    0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4513   -1.1136   -1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9755   -0.2384    0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4040   -2.2043   -2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7884   -2.7837   -1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942   -1.8362    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137   -1.8090   -1.2163 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 11  3  1  0
  1 14  1  0
  1 15  1  0
  1 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
 13 23  1  0
 13 24  1  0
 13 25  1  0
M  END
Download

PDB for #<Metabolite:0x00007f92284d7a08>

HEADER    PROTEIN                                 25-SEP-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-SEP-15         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  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -2.310   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   2.310   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4    5    6                                                       
CONECT    5    1    4    7                                                  
CONECT    6    4    8   10                                                  
CONECT    7    5    9   11                                                  
CONECT    8    6    9   12                                                  
CONECT    9    7    8   13                                                  
CONECT   10    6                                                            
CONECT   11    7                                                            
CONECT   12    2    8                                                       
CONECT   13    3    9                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for #<Metabolite:0x00007f92284d7a08>

COMPND    HMDB0246128
HETATM    1  C1  UNL     1       2.313   2.319  -0.111  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.939   1.168   0.624  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.678   0.629   0.450  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.362   1.060   1.244  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.092   2.031   2.195  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.648   0.558   1.117  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.864  -0.411   0.150  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.245  -0.951   0.013  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.839  -0.864  -0.662  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.103  -1.832  -1.613  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.435  -0.335  -0.504  1.00  0.00           C  
HETATM   12  O4  UNL     1       1.493  -0.756  -1.292  1.00  0.00           O  
HETATM   13  C9  UNL     1       2.275  -1.854  -0.840  1.00  0.00           C  
HETATM   14  H1  UNL     1       1.716   2.324  -1.040  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.401   2.368  -0.295  1.00  0.00           H  
HETATM   16  H3  UNL     1       1.959   3.199   0.494  1.00  0.00           H  
HETATM   17  H4  UNL     1      -0.842   2.360   2.788  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.434   0.925   1.761  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.344  -1.954   0.507  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.451  -1.114  -1.072  1.00  0.00           H  
HETATM   21  H8  UNL     1      -3.976  -0.238   0.441  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.404  -2.204  -2.235  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.788  -2.784  -1.190  1.00  0.00           H  
HETATM   24  H11 UNL     1       2.294  -1.836   0.286  1.00  0.00           H  
HETATM   25  H12 UNL     1       3.314  -1.809  -1.216  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4    4   11
CONECT    4    5    6
CONECT    5   17
CONECT    6    7    7   18
CONECT    7    8    9
CONECT    8   19   20   21
CONECT    9   10   11   11
CONECT   10   22
CONECT   11   12
CONECT   12   13
CONECT   13   23   24   25
END
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SMILES for #<Metabolite:0x00007f92284d7a08>

COC1=C(O)C=C(C)C(O)=C1OC
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INCHI for #<Metabolite:0x00007f92284d7a08>

InChI=1S/C9H12O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4,10-11H,1-3H3
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Synonyms
ValueSource
2,3-Dimethoxy-5-methyl-1,4-benzoquinolChEBI
2,3-Dimethoxy-5-methyl-1,4-dihydroxybenzeneChEBI
Coenzyme Q0 reduced formChEBI
Ubiquinol 7HMDB
Ubiquinol 6 (ubiquinol 30)HMDB
Ubiquinol 9HMDB
UbiquinolHMDB
Ubiquinol 0HMDB
Ubiquinol 1HMDB
Ubiquinol 50HMDB
UbiquinolsHMDB
Ubiquinone hydroquinoneHMDB
2,3-Dimethoxy-5-methylhydroquinoneChEBI
Molecular FormulaC9H12O4
Average Mass184.191
Monoisotopic Mass184.073558866
IUPAC Name2,3-dimethoxy-5-methylbenzene-1,4-diol
Traditional Nameubiquinol-0
CAS Registry NumberNot Available
SMILES
COC1=C(O)C=C(C)C(O)=C1OC
InChI Identifier
InChI=1S/C9H12O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4,10-11H,1-3H3
InChI KeyDSBZYDDWLLIJJS-UHFFFAOYSA-N