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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (56) Show 56 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-07-11 09:18:48 UTC

Update Date

2021-10-13 04:50:01 UTC

HMDB ID

HMDB0006709

Secondary Accession Numbers

HMDB06709

Metabolite Identification

Common Name

Ubiquinone-2

Description

Ubiquinone-2 is a member of the chemical class known as Polyprenylbenzoquinones. These are compounds containing a polyisoprene chain attached to a quinone at the second ring position. Ubiquione-2 has just 2 isoprene units. Normally in humans it has 10. Ubiquinone-2 is an intermediate in the synthesis of Ubiquionone 10. Ubiquionone is involved in cellular respiration. It is fat-soluble and is therefore mobile in cellular membranes; it plays a unique role in the electron transport chain (ETC). In the inner bacterial membrane, electrons from NADH and succinate pass through the ETC to the oxygen, which is then reduced to water. The transfer of electrons through ETC results in the pumping of H+ across the membrane creating a proton gradient across the membrane, which is used by ATP synthase (located on the membrane) to generate ATP.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0006709
     RDKit          3D
Ubiquinone-2
 49 49  0  0  0  0  0  0  0  0999 V2000
   -6.4866   -0.7920    1.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0209    0.3537    1.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7363    0.3002    0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5150   -0.5337   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5568   -1.3433   -0.8256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5130   -0.7664   -1.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812   -0.5868   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9790   -1.3905   -1.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676    0.2604   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160    0.0650   -1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798    0.7822   -0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747    0.1276   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618   -1.3506   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7537    0.7932   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8006    0.2194   -0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1341    0.7972   -0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1451    0.0115   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4927    0.5895   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -1.4713   -0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2856    1.0826    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147    1.9191    1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6615    1.1321    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8472    1.9318    2.1449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4955   -1.7011    1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4833   -0.5927    2.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8034   -1.0006    2.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110   -0.3832   -2.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9501    0.1099   -1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2722   -1.5241   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462    0.2472   -2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626   -1.0709   -1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5091    1.8532   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291   -1.8176   -1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412   -1.6343    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908   -1.7700    0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6920    1.8840   -0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5632    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905    0.4330   -2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305   -0.8841   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3169    1.8583   -0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6250    0.6557    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2982   -0.0774   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5979    1.5995   -0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1356   -1.6035    0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6067   -1.9175   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8385   -1.9577    0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174    2.3328    2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388    2.8651    0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023    1.4018    1.4926 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
  5  6  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
  9 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22  3  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  6 27  1  0
  6 28  1  0
  6 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
M  END


  Mrv0541 02231220492D          

 23 23  0  0  0  0            999 V2000
   15.4413   -9.9688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8704  -10.7938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4413   -8.3188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2992   -9.9688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8704   -7.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8704   -8.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2992   -5.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5847   -6.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5847   -7.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5847   -8.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2992   -5.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1557   -8.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5847   -9.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1557   -9.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8704   -5.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8704   -9.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0136   -4.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2992   -8.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0136   -3.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2992   -3.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7282   -3.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4413  -10.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5847  -11.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 22  1  0  0  0  0
  2 16  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006709

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C(=O)C(C\C=C(/C)CCC=C(C)C)=C(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10H,7,9,11H2,1-6H3/b13-10+

> <INCHI_KEY>
SQQWBSBBCSFQGC-JLHYYAGUSA-N

> <FORMULA>
C19H26O4

> <MOLECULAR_WEIGHT>
318.4073

> <EXACT_MASS>
318.18310932

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.45225371725543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.878414091

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.718903581971888

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
96.18439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
coenzyme-Q

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006709
     RDKit          3D
Ubiquinone-2
 49 49  0  0  0  0  0  0  0  0999 V2000
   -6.4866   -0.7920    1.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0209    0.3537    1.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7363    0.3002    0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5150   -0.5337   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5568   -1.3433   -0.8256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5130   -0.7664   -1.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812   -0.5868   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9790   -1.3905   -1.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676    0.2604   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160    0.0650   -1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798    0.7822   -0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747    0.1276   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618   -1.3506   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7537    0.7932   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8006    0.2194   -0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1341    0.7972   -0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1451    0.0115   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4927    0.5895   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -1.4713   -0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2856    1.0826    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147    1.9191    1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6615    1.1321    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8472    1.9318    2.1449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4955   -1.7011    1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4833   -0.5927    2.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8034   -1.0006    2.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110   -0.3832   -2.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9501    0.1099   -1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2722   -1.5241   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462    0.2472   -2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626   -1.0709   -1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5091    1.8532   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291   -1.8176   -1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412   -1.6343    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908   -1.7700    0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6920    1.8840   -0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5632    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905    0.4330   -2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305   -0.8841   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3169    1.8583   -0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6250    0.6557    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2982   -0.0774   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5979    1.5995   -0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1356   -1.6035    0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6067   -1.9175   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8385   -1.9577    0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174    2.3328    2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388    2.8651    0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023    1.4018    1.4926 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
  5  6  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
  9 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22  3  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  6 27  1  0
  6 28  1  0
  6 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      28.824 -18.608   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      31.491 -20.148   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      28.824 -15.528   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      34.159 -18.608   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      31.491 -13.988   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      31.491 -15.528   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      34.159 -10.908   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.825 -11.678   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.825 -13.218   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.825 -16.298   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.159  -9.368   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.157 -16.298   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.825 -17.838   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.157 -17.838   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.491 -10.908   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.491 -18.608   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      35.492  -8.598   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.159 -15.528   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      35.492  -7.058   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.159  -6.288   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.826  -6.288   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.824 -20.148   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.825 -20.918   0.000  0.00  0.00           C+0
CONECT    1   14   22                                                       
CONECT    2   16   23                                                       
CONECT    3   12                                                            
CONECT    4   13                                                            
CONECT    5    6    9                                                       
CONECT    6    5   10   12                                                  
CONECT    7    8   11                                                       
CONECT    8    7    9   15                                                  
CONECT    9    5    8                                                       
CONECT   10    6   13   18                                                  
CONECT   11    7   17                                                       
CONECT   12    3    6   14                                                  
CONECT   13    4   10   16                                                  
CONECT   14    1   12   16                                                  
CONECT   15    8                                                            
CONECT   16    2   13   14                                                  
CONECT   17   11   19                                                       
CONECT   18   10                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    1                                                            
CONECT   23    2                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0006709
HETATM    1  C1  UNL     1      -6.487  -0.792   1.940  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.021   0.354   1.213  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.736   0.300   0.679  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.515  -0.534  -0.321  1.00  0.00           C  
HETATM    5  O2  UNL     1      -5.557  -1.343  -0.826  1.00  0.00           O  
HETATM    6  C4  UNL     1      -6.513  -0.766  -1.719  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.181  -0.587  -0.873  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.979  -1.391  -1.832  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.068   0.260  -0.353  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.816   0.065  -1.041  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.380   0.782  -0.736  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.475   0.128  -0.336  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.362  -1.351  -0.235  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.754   0.793  -0.001  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.801   0.219  -0.964  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.134   0.797  -0.744  1.00  0.00           C  
HETATM   17  C14 UNL     1       6.145   0.012  -0.418  1.00  0.00           C  
HETATM   18  C15 UNL     1       7.493   0.589  -0.194  1.00  0.00           C  
HETATM   19  C16 UNL     1       5.941  -1.471  -0.271  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.286   1.083   0.633  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.215   1.919   1.157  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.662   1.132   1.196  1.00  0.00           C  
HETATM   23  O4  UNL     1      -3.847   1.932   2.145  1.00  0.00           O  
HETATM   24  H1  UNL     1      -6.496  -1.701   1.295  1.00  0.00           H  
HETATM   25  H2  UNL     1      -7.483  -0.593   2.364  1.00  0.00           H  
HETATM   26  H3  UNL     1      -5.803  -1.001   2.791  1.00  0.00           H  
HETATM   27  H4  UNL     1      -6.011  -0.383  -2.626  1.00  0.00           H  
HETATM   28  H5  UNL     1      -6.950   0.110  -1.158  1.00  0.00           H  
HETATM   29  H6  UNL     1      -7.272  -1.524  -1.942  1.00  0.00           H  
HETATM   30  H7  UNL     1      -1.046   0.247  -2.148  1.00  0.00           H  
HETATM   31  H8  UNL     1      -0.663  -1.071  -1.066  1.00  0.00           H  
HETATM   32  H9  UNL     1       0.509   1.853  -0.808  1.00  0.00           H  
HETATM   33  H10 UNL     1       1.229  -1.818  -1.217  1.00  0.00           H  
HETATM   34  H11 UNL     1       0.541  -1.634   0.481  1.00  0.00           H  
HETATM   35  H12 UNL     1       2.291  -1.770   0.237  1.00  0.00           H  
HETATM   36  H13 UNL     1       2.692   1.884  -0.186  1.00  0.00           H  
HETATM   37  H14 UNL     1       3.079   0.563   1.017  1.00  0.00           H  
HETATM   38  H15 UNL     1       3.491   0.433  -2.027  1.00  0.00           H  
HETATM   39  H16 UNL     1       3.830  -0.884  -0.882  1.00  0.00           H  
HETATM   40  H17 UNL     1       5.317   1.858  -0.840  1.00  0.00           H  
HETATM   41  H18 UNL     1       7.625   0.656   0.923  1.00  0.00           H  
HETATM   42  H19 UNL     1       8.298  -0.077  -0.613  1.00  0.00           H  
HETATM   43  H20 UNL     1       7.598   1.600  -0.615  1.00  0.00           H  
HETATM   44  H21 UNL     1       5.136  -1.603   0.510  1.00  0.00           H  
HETATM   45  H22 UNL     1       5.607  -1.918  -1.220  1.00  0.00           H  
HETATM   46  H23 UNL     1       6.838  -1.958   0.141  1.00  0.00           H  
HETATM   47  H24 UNL     1      -1.617   2.333   2.151  1.00  0.00           H  
HETATM   48  H25 UNL     1      -1.039   2.865   0.595  1.00  0.00           H  
HETATM   49  H26 UNL     1      -0.302   1.402   1.493  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4    4   22
CONECT    4    5    7
CONECT    5    6
CONECT    6   27   28   29
CONECT    7    8    8    9
CONECT    9   10   20   20
CONECT   10   11   30   31
CONECT   11   12   12   32
CONECT   12   13   14
CONECT   13   33   34   35
CONECT   14   15   36   37
CONECT   15   16   38   39
CONECT   16   17   17   40
CONECT   17   18   19
CONECT   18   41   42   43
CONECT   19   44   45   46
CONECT   20   21   22
CONECT   21   47   48   49
CONECT   22   23   23
END

HMDB0006709
     RDKit          3D
Ubiquinone-2
 49 49  0  0  0  0  0  0  0  0999 V2000
   -6.4866   -0.7920    1.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0209    0.3537    1.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7363    0.3002    0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5150   -0.5337   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5568   -1.3433   -0.8256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5130   -0.7664   -1.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812   -0.5868   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9790   -1.3905   -1.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676    0.2604   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160    0.0650   -1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798    0.7822   -0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747    0.1276   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618   -1.3506   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7537    0.7932   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8006    0.2194   -0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1341    0.7972   -0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1451    0.0115   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4927    0.5895   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -1.4713   -0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2856    1.0826    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147    1.9191    1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6615    1.1321    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8472    1.9318    2.1449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4955   -1.7011    1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4833   -0.5927    2.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8034   -1.0006    2.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110   -0.3832   -2.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9501    0.1099   -1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2722   -1.5241   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462    0.2472   -2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626   -1.0709   -1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5091    1.8532   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291   -1.8176   -1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412   -1.6343    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908   -1.7700    0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6920    1.8840   -0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5632    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905    0.4330   -2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305   -0.8841   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3169    1.8583   -0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6250    0.6557    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2982   -0.0774   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5979    1.5995   -0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1356   -1.6035    0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6067   -1.9175   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8385   -1.9577    0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174    2.3328    2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388    2.8651    0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023    1.4018    1.4926 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
  5  6  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
  9 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22  3  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  6 27  1  0
  6 28  1  0
  6 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(e)-2-(3,7-Dimethyl-2,6-octadienyl)-5,6-dimethoxy-3-methyl-p-benzoquinone	ChEBI
2-[(2E)-3,7-Dimethylocta-2,6-dien-1-yl]-5,6-dimethoxy-3-methyl-1,4-benzoquinone	ChEBI
Ubiquinone 10	ChEBI
Coenzyme Q	Kegg
CoQ	Kegg
Q	Kegg
2,3-Dimethoxy-5-geranyl-6-methyl-1,4-benzoquinone	HMDB
2-(3,7-Dimethyl-2,6-octadienyl)-5,6-dimethoxy-3-methyl- P-benzoquinone	HMDB
2-(3,7-Dimethyl-2,6-octadienyl)-5,6-dimethoxy-3-methyl-2,5-cyclohexadiene-1,4-dione	HMDB
2-[(2E)-3,7-Dimethyl-2,6-octadienyl]-5,6-dimethoxy-3-methyl- P-benzoquinone	HMDB
Coenzyme Q2	HMDB
Q 2	HMDB
Ubiquinone 2	HMDB
Ubiquinone Q2	HMDB
Ubiquinone Q2, (e)-isomer	MeSH, HMDB

Chemical Formula

C₁₉H₂₆O₄

Average Molecular Weight

318.4073

Monoisotopic Molecular Weight

318.18310932

IUPAC Name

2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

Traditional Name

coenzyme-Q

CAS Registry Number

606-06-4

SMILES

COC1=C(OC)C(=O)C(C\C=C(/C)CCC=C(C)C)=C(C)C1=O

InChI Identifier

InChI=1S/C19H26O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10H,7,9,11H2,1-6H3/b13-10+

InChI Key

SQQWBSBBCSFQGC-JLHYYAGUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ubiquinones. These are coenzyme Q derivatives containing a 5, 6-dimethoxy-3-methyl(1,4-benzoquinone) moiety to which an isoprenyl group is attached at ring position 2(or 6).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Ubiquinones

Alternative Parents

Substituents

Ubiquinone skeleton
Monoterpenoid
Monocyclic monoterpenoid
Quinone
P-benzoquinone
Vinylogous ester
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

ubiquinones (CHEBI:46372 )
ubiquinones (C00399 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0006709)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0006709)

Source

Exogenous

Exogenous (HMDB: HMDB0006709)

Food

Food (HMDB: HMDB0006709)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Endogenous

Endogenous (HMDB: HMDB0006709)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0006709)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0006709)
TCA Cycle (Ubiquinol-2) (PathBank: SMP0121337)

Lipid metabolism pathway (HMDB: HMDB0006709)

Cellular process

Cell signaling (HMDB: HMDB0006709)

Biochemical process

Lipid transport (HMDB: HMDB0006709)

Role

Biological role

Energy source (HMDB: HMDB0006709)

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0006709)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.49 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	174.655	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000456

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.01 g/L	ALOGPS
logP	3.75	ALOGPS
logP	3.88	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	96.18 m³·mol⁻¹	ChemAxon
Polarizability	36.45 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	184.368	30932474
DeepCCS	[M-H]-	182.01	30932474
DeepCCS	[M-2H]-	215.32	30932474
DeepCCS	[M+Na]+	190.547	30932474
AllCCS	[M+H]+	179.5	32859911
AllCCS	[M+H-H2O]+	176.4	32859911
AllCCS	[M+NH4]+	182.3	32859911
AllCCS	[M+Na]+	183.1	32859911
AllCCS	[M-H]-	183.6	32859911
AllCCS	[M+Na-2H]-	184.4	32859911
AllCCS	[M+HCOO]-	185.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter)). Predicted by Afia on May 17, 2022.	8.91 minutes	32390414
Predicted by Siyang on May 30, 2022	18.0338 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.59 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3128.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	466.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	226.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	228.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	64.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	666.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	757.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	109.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1561.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	653.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1387.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	400.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	423.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	250.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	440.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ubiquinone-2	COC1=C(OC)C(=O)C(C\C=C(/C)CCC=C(C)C)=C(C)C1=O	3015.9	Standard polar	33892256
Ubiquinone-2	COC1=C(OC)C(=O)C(C\C=C(/C)CCC=C(C)C)=C(C)C1=O	2092.3	Standard non polar	33892256
Ubiquinone-2	COC1=C(OC)C(=O)C(C\C=C(/C)CCC=C(C)C)=C(C)C1=O	2251.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ubiquinone-2 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-4394000000-4392d038cb40d1c25736	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ubiquinone-2 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ubiquinone-2 40V, Positive-QTOF	splash10-0fnj-2940000000-9de99f5e60d85c76bc22	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ubiquinone-2 20V, Positive-QTOF	splash10-00kb-0694000000-0e7666219469e4d3daa4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ubiquinone-2 10V, Positive-QTOF	splash10-014i-0109000000-46935a3400936bee8dab	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ubiquinone-2 20V, Positive-QTOF	splash10-00kb-0694000000-1aa3da1d9a8adf74884c	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ubiquinone-2 10V, Positive-QTOF	splash10-014i-0439000000-180eeec0662a1cd541e8	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ubiquinone-2 20V, Positive-QTOF	splash10-01ba-3942000000-6814d10b6c7404b88af9	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ubiquinone-2 40V, Positive-QTOF	splash10-014i-9410000000-95413a2c0ab148a85d9e	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ubiquinone-2 10V, Negative-QTOF	splash10-014i-0019000000-f5070dbbdd24c4bc12aa	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ubiquinone-2 20V, Negative-QTOF	splash10-02t9-0296000000-7c0eaf226e5a4866b999	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ubiquinone-2 40V, Negative-QTOF	splash10-000i-9361000000-fff86254a78962e3b850	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ubiquinone-2 10V, Negative-QTOF	splash10-014i-0009000000-9c9a5615e70cdf418e9b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ubiquinone-2 20V, Negative-QTOF	splash10-014r-0696000000-31579df78d92b1e7acbf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ubiquinone-2 40V, Negative-QTOF	splash10-0v7r-0491000000-cc67df533d00a14ce722	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ubiquinone-2 10V, Positive-QTOF	splash10-014j-0739000000-503861a7af6bafcfa25f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ubiquinone-2 20V, Positive-QTOF	splash10-0002-3951000000-41b9dda5990696c36275	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ubiquinone-2 40V, Positive-QTOF	splash10-0a5c-9540000000-b49cb12d9c6d12564ffd	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB08690

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024036

KNApSAcK ID

Not Available

Chemspider ID

4444053

KEGG Compound ID

C00399

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5280346

PDB ID

Not Available

ChEBI ID

46372

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1427581

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Forsmark-Andree P, Lee CP, Dallner G, Ernster L: Lipid peroxidation and changes in the ubiquinone content and the respiratory chain enzymes of submitochondrial particles. Free Radic Biol Med. 1997;22(3):391-400. [PubMed:8981030 ]

Only showing the first 10 proteins. There are 56 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. NADH-ubiquinone oxidoreductase chain 1

General function:: Involved in oxidation reduction
Specific function:: Core subunit of the mitochondrial membrane respiratory chain NADH dehydrogenase (Complex I) that is believed to belong to the minimal assembly required for catalysis. Complex I functions in the transfer of electrons from NADH to the respiratory chain. The immediate electron acceptor for the enzyme is believed to be ubiquinone (By similarity).
Gene Name:: MT-ND1
Uniprot ID:: P03886
Molecular weight:: 35660.055

Reactions

QH2 + Acceptor → Ubiquinone-2 + Reduced acceptor	details

Enzyme Details

2. NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 1

General function:: Involved in NADH dehydrogenase activity
Specific function:: Accessory subunit of the mitochondrial membrane respiratory chain NADH dehydrogenase (Complex I), that is believed not to be involved in catalysis. Complex I functions in the transfer of electrons from NADH to the respiratory chain. The immediate electron acceptor for the enzyme is believed to be ubiquinone
Gene Name:: NDUFB1
Uniprot ID:: O75438
Molecular weight:: 6961.2

Enzyme Details

3. NADH dehydrogenase [ubiquinone] iron-sulfur protein 2, mitochondrial

General function:: Involved in oxidoreductase activity, acting on NADH or NADPH
Specific function:: Core subunit of the mitochondrial membrane respiratory chain NADH dehydrogenase (Complex I) that is believed to belong to the minimal assembly required for catalysis. Complex I functions in the transfer of electrons from NADH to the respiratory chain. The immediate electron acceptor for the enzyme is believed to be ubiquinone (By similarity).
Gene Name:: NDUFS2
Uniprot ID:: O75306
Molecular weight:: 51851.59

Enzyme Details

4. Succinate dehydrogenase cytochrome b560 subunit, mitochondrial

General function:: Involved in succinate dehydrogenase activity
Specific function:: Membrane-anchoring subunit of succinate dehydrogenase (SDH) that is involved in complex II of the mitochondrial electron transport chain and is responsible for transferring electrons from succinate to ubiquinone (coenzyme Q).
Gene Name:: SDHC
Uniprot ID:: Q99643
Molecular weight:: 16650.185

Reactions

Ubiquinone-2 + Succinic acid → QH2 + Fumaric acid	details

Enzyme Details

5. NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 12

General function:: Involved in NADH dehydrogenase (ubiquinone) activity
Specific function:: Accessory subunit of the mitochondrial membrane respiratory chain NADH dehydrogenase (Complex I), that is believed not to be involved in catalysis. Complex I functions in the transfer of electrons from NADH to the respiratory chain. The immediate electron acceptor for the enzyme is believed to be ubiquinone
Gene Name:: NDUFA12
Uniprot ID:: Q9UI09
Molecular weight:: 17114.4

Enzyme Details

6. NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 1

General function:: Involved in NADH dehydrogenase (ubiquinone) activity
Specific function:: Accessory subunit of the mitochondrial membrane respiratory chain NADH dehydrogenase (Complex I), that is believed not to be involved in catalysis. Complex I functions in the transfer of electrons from NADH to the respiratory chain. The immediate electron acceptor for the enzyme is believed to be ubiquinone
Gene Name:: NDUFA1
Uniprot ID:: O15239
Molecular weight:: 8072.3

Enzyme Details

7. NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 4-like 2

General function:: Not Available
Specific function:: Not Available
Gene Name:: NDUFA4L2
Uniprot ID:: Q9NRX3
Molecular weight:: 9965.6

Enzyme Details

8. NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 3

General function:: Involved in NADH dehydrogenase (ubiquinone) activity
Specific function:: Accessory subunit of the mitochondrial membrane respiratory chain NADH dehydrogenase (Complex I), that is believed not to be involved in catalysis. Complex I functions in the transfer of electrons from NADH to the respiratory chain. The immediate electron acceptor for the enzyme is believed to be ubiquinone
Gene Name:: NDUFA3
Uniprot ID:: O95167
Molecular weight:: 9278.8

Enzyme Details

9. NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 8

General function:: Involved in NADH dehydrogenase (ubiquinone) activity
Specific function:: Accessory subunit of the mitochondrial membrane respiratory chain NADH dehydrogenase (Complex I), that is believed not to be involved in catalysis. Complex I functions in the transfer of electrons from NADH to the respiratory chain. The immediate electron acceptor for the enzyme is believed to be ubiquinone
Gene Name:: NDUFA8
Uniprot ID:: P51970
Molecular weight:: 20104.9

Enzyme Details

10. NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 4

General function:: Involved in NADH dehydrogenase (ubiquinone) activity
Specific function:: Accessory subunit of the mitochondrial membrane respiratory chain NADH dehydrogenase (Complex I), that is believed to be not involved in catalysis. Complex I functions in the transfer of electrons from NADH to the respiratory chain. The immediate electron acceptor for the enzyme is believed to be ubiquinone
Gene Name:: NDUFA4
Uniprot ID:: O00483
Molecular weight:: 9369.8

Only showing the first 10 proteins. There are 56 proteins in total.

Show all enzymes and transporters

Showing metabocard for Ubiquinone-2 (HMDB0006709)

MOL for HMDB0006709 (Ubiquinone-2)

3D MOL for HMDB0006709 (Ubiquinone-2)

3D SDF for HMDB0006709 (Ubiquinone-2)

3D-SDF for HMDB0006709 (Ubiquinone-2)

PDB for HMDB0006709 (Ubiquinone-2)

3D PDB for HMDB0006709 (Ubiquinone-2)

SMILES for HMDB0006709 (Ubiquinone-2)

INCHI for HMDB0006709 (Ubiquinone-2)

Structure for HMDB0006709 (Ubiquinone-2)

3D Structure for HMDB0006709 (Ubiquinone-2)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions