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Showing metabocard for Ubiquinol-10 (HMDB0013111)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-07-25 00:20:01 UTC
Update Date2022-03-07 02:51:28 UTC
HMDB IDHMDB0013111
Secondary Accession Numbers
  • HMDB0002139
  • HMDB02139
  • HMDB13111
Metabolite Identification
Common NameUbiquinol-10
DescriptionUbiquinol-10 is a benzoquinol and is the reduced product of ubiquinone also called coenzyme Q10.The reduction of ubiquinone to ubiquinol occurs in Complexes I&II in the electron transfer chain. The Q cycle is a process that occurs in cytochrome b[, a component of Complex III in the electron transport chain,and that converts ubiquinol to ubiquinone in a cyclic fashion. When ubiquinol binds to cytochrome b, the pKa of the phenolic group decreases so that the proton ionizes and the phenoxide anion is formed (Wikipedia). Ubiquinol-10, the reduced form of ubiquinone-10, efficiently scavenges free radicals generated chemically within liposomal membranes. Ubiquinol-10 is about as effective in preventing peroxidative damage to lipids as alpha-tocopherol, which is considered the best lipid-soluble antioxidant in humans. The number of radicals scavenged by each molecule of ubiquinol-10 is 1.1 under certain experimental conditions. In contrast to alpha-tocopherol, ubiquinol-10 is not recycled by ascorbate. However, it is known that ubiquinol-10 can be recycled by electron transport carriers present in various biomembranes and possibly by some enzymes. It is shown that ubiquinol-10 spares alpha-tocopherol when both antioxidants are present in the same liposomal membranes and that ubiquinol-10, like alpha-tocopherol, does not interact with reduced glutathione.It is suggested that ubiquinol-10 is an important physiological lipid-soluble antioxidant. [PMID: 2352956 ].
Structure
Data?1582753089
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013111 (Ubiquinol-10)


  Mrv0541 02251208162D          

 63 63  0  0  0  0            999 V2000
   28.4576  -15.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0013111 (Ubiquinol-10)

HMDB0013111
     RDKit          3D
Ubiquinol-10
155155  0  0  0  0  0  0  0  0999 V2000
  -18.4030   -1.8780   -3.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4844   -0.9007   -3.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4984   -1.0983   -2.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2394   -1.5658   -2.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9487   -1.8394   -3.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2875   -1.7474   -1.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9261   -2.2531   -1.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5453   -1.4805   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5588   -1.6445    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.1325   -0.2281    3.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5437    1.4244    2.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4798   -1.8495   -2.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8188   -3.7578   -1.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.7751   -0.8309   -0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0492   -0.3607   -0.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3924    0.9991   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5347   -2.6892   -2.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0013111 (Ubiquinol-10)


  Mrv0541 02251208162D          

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M  END
> <DATABASE_ID>
HMDB0013111

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C(O)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C59H92O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42,60-61H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+

> <INCHI_KEY>
QNTNKSLOFHEFPK-UPTCCGCDSA-N

> <FORMULA>
C59H92O4

> <MOLECULAR_WEIGHT>
865.3594

> <EXACT_MASS>
864.699561432

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
112.45910522327665

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methylbenzene-1,4-diol

> <ALOGPS_LOGP>
9.68

> <JCHEM_LOGP>
18.230189505000002

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.153761006645082

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.266548299637904

> <JCHEM_PKA_STRONGEST_BASIC>
-4.664919089384427

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
286.4536

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ubiquinol(10)

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0013111 (Ubiquinol-10)

HMDB0013111
     RDKit          3D
Ubiquinol-10
155155  0  0  0  0  0  0  0  0999 V2000
  -18.4030   -1.8780   -3.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4844   -0.9007   -3.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4984   -1.0983   -2.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2394   -1.5658   -2.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9487   -1.8394   -3.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2875   -1.7474   -1.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9261   -2.2531   -1.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5453   -1.4805   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5588   -1.6445    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6157   -0.4907    0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3799    0.2323    1.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1325   -0.2281    3.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5437    1.4244    2.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8859    1.9060    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8753    1.0895    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3661   -0.2259   -1.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2823    1.1482   -1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468   -0.7270   -2.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9274   -0.8411   -1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4494    0.4590   -1.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775    1.4092   -1.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7260    1.0901   -3.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674    2.6988   -1.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988    2.7907    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291    2.0230    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347    1.0445    1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1071    0.4433    2.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4391    0.5299    1.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    1.3591    0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8315    0.9094    1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0669    1.2949    2.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6048    0.9759    3.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0692    0.7518    3.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7005   -0.3896    3.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0049   -1.6166    3.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4090   -1.3882    2.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8536   -1.4993    1.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2936   -1.0203    0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3311   -0.3613   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7074   -1.1298    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2494    0.2940   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6436    0.2692   -0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6615    0.7325    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2773    1.2980    1.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0715    0.7130   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3867    0.0340   -1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1493   -1.4306   -1.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1186   -2.2689   -1.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4798   -1.8495   -2.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8188   -3.7578   -1.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8163   -1.0166    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1698   -0.7263    1.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -18.5347   -2.6892   -2.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19 88  1  0
 20 89  1  0
 22 90  1  0
 22 91  1  0
 22 92  1  0
 23 93  1  0
 23 94  1  0
 24 95  1  0
 24 96  1  0
 25 97  1  0
 27 98  1  0
 27 99  1  0
 27100  1  0
 28101  1  0
 28102  1  0
 29103  1  0
 29104  1  0
 30105  1  0
 32106  1  0
 32107  1  0
 32108  1  0
 33109  1  0
 33110  1  0
 34111  1  0
 34112  1  0
 35113  1  0
 37114  1  0
 37115  1  0
 37116  1  0
 38117  1  0
 38118  1  0
 39119  1  0
 39120  1  0
 40121  1  0
 42122  1  0
 42123  1  0
 42124  1  0
 43125  1  0
 43126  1  0
 44127  1  0
 44128  1  0
 45129  1  0
 47130  1  0
 47131  1  0
 47132  1  0
 48133  1  0
 48134  1  0
 49135  1  0
 49136  1  0
 50137  1  0
 52138  1  0
 52139  1  0
 52140  1  0
 53141  1  0
 53142  1  0
 54143  1  0
 54144  1  0
 55145  1  0
 57146  1  0
 57147  1  0
 57148  1  0
 58149  1  0
 58150  1  0
 58151  1  0
 60152  1  0
 63153  1  0
 63154  1  0
 63155  1  0
M  END
Download

PDB for HMDB0013111 (Ubiquinol-10)

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0      53.121 -28.708   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      51.581 -28.708   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      50.812 -27.374   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      51.581 -26.040   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      53.121 -26.040   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      50.812 -24.706   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      51.581 -23.372   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      49.270 -24.706   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      48.501 -23.372   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      46.961 -23.372   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      46.190 -22.039   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      46.961 -20.705   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      44.651 -22.039   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      43.880 -23.372   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      42.340 -23.372   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      41.570 -24.706   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      42.339 -26.040   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      40.028 -24.705   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      39.258 -26.038   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      37.718 -26.038   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.946 -27.371   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      38.481 -30.040   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      33.866 -27.365   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.479 -28.031   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.939 -28.027   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      31.166 -29.359   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.933 -30.694   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.628 -29.354   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.862 -28.016   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      27.322 -28.012   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.554 -26.676   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.329 -25.344   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.015 -26.672   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.239 -28.001   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.699 -27.998   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.927 -29.328   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.693 -30.664   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.388 -29.327   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.617 -30.663   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.078 -30.663   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.309 -31.997   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.080 -33.332   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.768 -31.999   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.997 -30.666   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.229 -30.667   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.458 -29.333   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.225 -28.000   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.916 -29.334   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.147 -30.668   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.606 -30.670   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.839 -32.006   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.612 -33.339   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.298 -32.011   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.523 -30.680   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.985 -30.686   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.208 -29.355   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.670 -29.365   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.971 -28.018   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      48.501 -26.040   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      46.961 -26.040   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      49.270 -27.374   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      48.501 -28.708   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      46.961 -28.708   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   61                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   59                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59    8   60   61                                                  
CONECT   60   59                                                            
CONECT   61    3   59   62                                                  
CONECT   62   61   63                                                       
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  126    0
END
Download

3D PDB for HMDB0013111 (Ubiquinol-10)

COMPND    HMDB0013111
HETATM    1  C1  UNL     1     -18.403  -1.878  -3.466  1.00  0.00           C  
HETATM    2  O1  UNL     1     -17.484  -0.901  -3.079  1.00  0.00           O  
HETATM    3  C2  UNL     1     -16.498  -1.098  -2.093  1.00  0.00           C  
HETATM    4  C3  UNL     1     -15.239  -1.566  -2.438  1.00  0.00           C  
HETATM    5  O2  UNL     1     -14.949  -1.839  -3.730  1.00  0.00           O  
HETATM    6  C4  UNL     1     -14.288  -1.747  -1.429  1.00  0.00           C  
HETATM    7  C5  UNL     1     -12.926  -2.253  -1.818  1.00  0.00           C  
HETATM    8  C6  UNL     1     -14.545  -1.481  -0.104  1.00  0.00           C  
HETATM    9  C7  UNL     1     -13.559  -1.645   0.988  1.00  0.00           C  
HETATM   10  C8  UNL     1     -12.616  -0.491   0.915  1.00  0.00           C  
HETATM   11  C9  UNL     1     -12.380   0.232   1.984  1.00  0.00           C  
HETATM   12  C10 UNL     1     -13.133  -0.228   3.229  1.00  0.00           C  
HETATM   13  C11 UNL     1     -11.544   1.424   2.055  1.00  0.00           C  
HETATM   14  C12 UNL     1     -10.886   1.906   0.836  1.00  0.00           C  
HETATM   15  C13 UNL     1      -9.875   1.089   0.212  1.00  0.00           C  
HETATM   16  C14 UNL     1      -9.808   0.809  -1.069  1.00  0.00           C  
HETATM   17  C15 UNL     1     -10.868   1.369  -1.972  1.00  0.00           C  
HETATM   18  C16 UNL     1      -8.671   0.056  -1.690  1.00  0.00           C  
HETATM   19  C17 UNL     1      -7.583  -0.306  -0.712  1.00  0.00           C  
HETATM   20  C18 UNL     1      -6.484  -0.953  -1.502  1.00  0.00           C  
HETATM   21  C19 UNL     1      -5.366  -0.226  -1.675  1.00  0.00           C  
HETATM   22  C20 UNL     1      -5.282   1.148  -1.085  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.247  -0.727  -2.475  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.927  -0.841  -1.794  1.00  0.00           C  
HETATM   25  C23 UNL     1      -2.449   0.459  -1.247  1.00  0.00           C  
HETATM   26  C24 UNL     1      -1.877   1.409  -1.960  1.00  0.00           C  
HETATM   27  C25 UNL     1      -1.726   1.090  -3.437  1.00  0.00           C  
HETATM   28  C26 UNL     1      -1.367   2.699  -1.461  1.00  0.00           C  
HETATM   29  C27 UNL     1      -1.299   2.791   0.037  1.00  0.00           C  
HETATM   30  C28 UNL     1      -0.129   2.023   0.517  1.00  0.00           C  
HETATM   31  C29 UNL     1       0.035   1.045   1.335  1.00  0.00           C  
HETATM   32  C30 UNL     1      -1.107   0.443   2.028  1.00  0.00           C  
HETATM   33  C31 UNL     1       1.439   0.530   1.636  1.00  0.00           C  
HETATM   34  C32 UNL     1       2.435   1.359   0.923  1.00  0.00           C  
HETATM   35  C33 UNL     1       3.831   0.909   1.166  1.00  0.00           C  
HETATM   36  C34 UNL     1       4.675   1.672   1.887  1.00  0.00           C  
HETATM   37  C35 UNL     1       4.105   2.950   2.414  1.00  0.00           C  
HETATM   38  C36 UNL     1       6.067   1.295   2.009  1.00  0.00           C  
HETATM   39  C37 UNL     1       6.605   0.976   3.367  1.00  0.00           C  
HETATM   40  C38 UNL     1       8.069   0.752   3.211  1.00  0.00           C  
HETATM   41  C39 UNL     1       8.701  -0.390   3.376  1.00  0.00           C  
HETATM   42  C40 UNL     1       8.005  -1.617   3.748  1.00  0.00           C  
HETATM   43  C41 UNL     1      10.210  -0.448   3.177  1.00  0.00           C  
HETATM   44  C42 UNL     1      10.409  -1.388   2.013  1.00  0.00           C  
HETATM   45  C43 UNL     1      11.854  -1.499   1.631  1.00  0.00           C  
HETATM   46  C44 UNL     1      12.294  -1.020   0.485  1.00  0.00           C  
HETATM   47  C45 UNL     1      11.331  -0.361  -0.436  1.00  0.00           C  
HETATM   48  C46 UNL     1      13.707  -1.130   0.088  1.00  0.00           C  
HETATM   49  C47 UNL     1      14.249   0.294  -0.075  1.00  0.00           C  
HETATM   50  C48 UNL     1      15.644   0.269  -0.548  1.00  0.00           C  
HETATM   51  C49 UNL     1      16.662   0.733   0.158  1.00  0.00           C  
HETATM   52  C50 UNL     1      16.277   1.298   1.511  1.00  0.00           C  
HETATM   53  C51 UNL     1      18.071   0.713  -0.246  1.00  0.00           C  
HETATM   54  C52 UNL     1      18.387   0.034  -1.545  1.00  0.00           C  
HETATM   55  C53 UNL     1      18.149  -1.431  -1.503  1.00  0.00           C  
HETATM   56  C54 UNL     1      19.119  -2.269  -1.769  1.00  0.00           C  
HETATM   57  C55 UNL     1      20.480  -1.850  -2.116  1.00  0.00           C  
HETATM   58  C56 UNL     1      18.819  -3.758  -1.707  1.00  0.00           C  
HETATM   59  C57 UNL     1     -15.816  -1.017   0.193  1.00  0.00           C  
HETATM   60  O3  UNL     1     -16.170  -0.726   1.477  1.00  0.00           O  
HETATM   61  C58 UNL     1     -16.775  -0.831  -0.799  1.00  0.00           C  
HETATM   62  O4  UNL     1     -18.049  -0.361  -0.451  1.00  0.00           O  
HETATM   63  C59 UNL     1     -18.392   0.999  -0.407  1.00  0.00           C  
HETATM   64  H1  UNL     1     -18.535  -2.689  -2.728  1.00  0.00           H  
HETATM   65  H2  UNL     1     -19.401  -1.355  -3.542  1.00  0.00           H  
HETATM   66  H3  UNL     1     -18.177  -2.356  -4.452  1.00  0.00           H  
HETATM   67  H4  UNL     1     -15.577  -1.711  -4.493  1.00  0.00           H  
HETATM   68  H5  UNL     1     -12.336  -2.629  -0.998  1.00  0.00           H  
HETATM   69  H6  UNL     1     -12.438  -1.488  -2.462  1.00  0.00           H  
HETATM   70  H7  UNL     1     -13.127  -3.117  -2.519  1.00  0.00           H  
HETATM   71  H8  UNL     1     -12.999  -2.570   0.844  1.00  0.00           H  
HETATM   72  H9  UNL     1     -14.056  -1.742   1.979  1.00  0.00           H  
HETATM   73  H10 UNL     1     -12.161  -0.304  -0.045  1.00  0.00           H  
HETATM   74  H11 UNL     1     -12.835  -1.250   3.495  1.00  0.00           H  
HETATM   75  H12 UNL     1     -14.196  -0.034   3.175  1.00  0.00           H  
HETATM   76  H13 UNL     1     -12.744   0.419   4.059  1.00  0.00           H  
HETATM   77  H14 UNL     1     -12.168   2.244   2.550  1.00  0.00           H  
HETATM   78  H15 UNL     1     -10.770   1.210   2.878  1.00  0.00           H  
HETATM   79  H16 UNL     1     -11.633   2.316   0.084  1.00  0.00           H  
HETATM   80  H17 UNL     1     -10.354   2.887   1.135  1.00  0.00           H  
HETATM   81  H18 UNL     1      -9.092   0.659   0.842  1.00  0.00           H  
HETATM   82  H19 UNL     1     -11.769   0.768  -2.050  1.00  0.00           H  
HETATM   83  H20 UNL     1     -10.419   1.346  -3.016  1.00  0.00           H  
HETATM   84  H21 UNL     1     -11.033   2.458  -1.805  1.00  0.00           H  
HETATM   85  H22 UNL     1      -8.279   0.577  -2.594  1.00  0.00           H  
HETATM   86  H23 UNL     1      -9.091  -0.900  -2.072  1.00  0.00           H  
HETATM   87  H24 UNL     1      -8.017  -1.153  -0.088  1.00  0.00           H  
HETATM   88  H25 UNL     1      -7.270   0.455  -0.020  1.00  0.00           H  
HETATM   89  H26 UNL     1      -6.526  -1.932  -1.928  1.00  0.00           H  
HETATM   90  H27 UNL     1      -4.603   1.769  -1.690  1.00  0.00           H  
HETATM   91  H28 UNL     1      -5.005   1.052  -0.024  1.00  0.00           H  
HETATM   92  H29 UNL     1      -6.267   1.683  -1.127  1.00  0.00           H  
HETATM   93  H30 UNL     1      -4.201  -0.091  -3.394  1.00  0.00           H  
HETATM   94  H31 UNL     1      -4.497  -1.777  -2.832  1.00  0.00           H  
HETATM   95  H32 UNL     1      -3.118  -1.525  -0.897  1.00  0.00           H  
HETATM   96  H33 UNL     1      -2.181  -1.401  -2.376  1.00  0.00           H  
HETATM   97  H34 UNL     1      -2.599   0.671  -0.199  1.00  0.00           H  
HETATM   98  H35 UNL     1      -1.607   0.016  -3.590  1.00  0.00           H  
HETATM   99  H36 UNL     1      -0.794   1.580  -3.811  1.00  0.00           H  
HETATM  100  H37 UNL     1      -2.544   1.551  -4.030  1.00  0.00           H  
HETATM  101  H38 UNL     1      -2.034   3.552  -1.822  1.00  0.00           H  
HETATM  102  H39 UNL     1      -0.350   2.833  -1.911  1.00  0.00           H  
HETATM  103  H40 UNL     1      -1.117   3.889   0.293  1.00  0.00           H  
HETATM  104  H41 UNL     1      -2.197   2.440   0.520  1.00  0.00           H  
HETATM  105  H42 UNL     1       0.824   2.424   0.022  1.00  0.00           H  
HETATM  106  H43 UNL     1      -1.397  -0.529   1.554  1.00  0.00           H  
HETATM  107  H44 UNL     1      -1.970   1.143   2.057  1.00  0.00           H  
HETATM  108  H45 UNL     1      -0.837   0.217   3.076  1.00  0.00           H  
HETATM  109  H46 UNL     1       1.477  -0.522   1.296  1.00  0.00           H  
HETATM  110  H47 UNL     1       1.529   0.559   2.738  1.00  0.00           H  
HETATM  111  H48 UNL     1       2.376   2.438   1.140  1.00  0.00           H  
HETATM  112  H49 UNL     1       2.261   1.252  -0.203  1.00  0.00           H  
HETATM  113  H50 UNL     1       4.150  -0.036   0.754  1.00  0.00           H  
HETATM  114  H51 UNL     1       3.189   2.790   3.011  1.00  0.00           H  
HETATM  115  H52 UNL     1       3.897   3.685   1.603  1.00  0.00           H  
HETATM  116  H53 UNL     1       4.881   3.439   3.070  1.00  0.00           H  
HETATM  117  H54 UNL     1       6.270   0.389   1.371  1.00  0.00           H  
HETATM  118  H55 UNL     1       6.754   2.084   1.586  1.00  0.00           H  
HETATM  119  H56 UNL     1       6.084   0.197   3.913  1.00  0.00           H  
HETATM  120  H57 UNL     1       6.515   1.921   3.970  1.00  0.00           H  
HETATM  121  H58 UNL     1       8.720   1.609   2.930  1.00  0.00           H  
HETATM  122  H59 UNL     1       7.106  -1.488   4.361  1.00  0.00           H  
HETATM  123  H60 UNL     1       7.798  -2.310   2.898  1.00  0.00           H  
HETATM  124  H61 UNL     1       8.707  -2.216   4.411  1.00  0.00           H  
HETATM  125  H62 UNL     1      10.665  -0.835   4.096  1.00  0.00           H  
HETATM  126  H63 UNL     1      10.576   0.543   2.909  1.00  0.00           H  
HETATM  127  H64 UNL     1      10.021  -2.387   2.370  1.00  0.00           H  
HETATM  128  H65 UNL     1       9.834  -1.114   1.131  1.00  0.00           H  
HETATM  129  H66 UNL     1      12.526  -1.982   2.307  1.00  0.00           H  
HETATM  130  H67 UNL     1      10.608  -1.108  -0.845  1.00  0.00           H  
HETATM  131  H68 UNL     1      11.876   0.048  -1.289  1.00  0.00           H  
HETATM  132  H69 UNL     1      10.689   0.389   0.082  1.00  0.00           H  
HETATM  133  H70 UNL     1      13.873  -1.688  -0.844  1.00  0.00           H  
HETATM  134  H71 UNL     1      14.266  -1.631   0.899  1.00  0.00           H  
HETATM  135  H72 UNL     1      13.624   0.918  -0.726  1.00  0.00           H  
HETATM  136  H73 UNL     1      14.242   0.788   0.942  1.00  0.00           H  
HETATM  137  H74 UNL     1      15.832  -0.128  -1.565  1.00  0.00           H  
HETATM  138  H75 UNL     1      15.860   0.499   2.151  1.00  0.00           H  
HETATM  139  H76 UNL     1      17.208   1.649   1.999  1.00  0.00           H  
HETATM  140  H77 UNL     1      15.634   2.189   1.403  1.00  0.00           H  
HETATM  141  H78 UNL     1      18.664   0.199   0.582  1.00  0.00           H  
HETATM  142  H79 UNL     1      18.461   1.755  -0.288  1.00  0.00           H  
HETATM  143  H80 UNL     1      19.362   0.312  -1.957  1.00  0.00           H  
HETATM  144  H81 UNL     1      17.629   0.422  -2.297  1.00  0.00           H  
HETATM  145  H82 UNL     1      17.186  -1.813  -1.241  1.00  0.00           H  
HETATM  146  H83 UNL     1      21.224  -2.671  -1.859  1.00  0.00           H  
HETATM  147  H84 UNL     1      20.538  -1.739  -3.225  1.00  0.00           H  
HETATM  148  H85 UNL     1      20.843  -0.938  -1.606  1.00  0.00           H  
HETATM  149  H86 UNL     1      19.210  -4.183  -0.776  1.00  0.00           H  
HETATM  150  H87 UNL     1      17.729  -3.918  -1.870  1.00  0.00           H  
HETATM  151  H88 UNL     1      19.344  -4.194  -2.583  1.00  0.00           H  
HETATM  152  H89 UNL     1     -17.080  -0.391   1.702  1.00  0.00           H  
HETATM  153  H90 UNL     1     -19.521   1.028  -0.452  1.00  0.00           H  
HETATM  154  H91 UNL     1     -18.011   1.496   0.490  1.00  0.00           H  
HETATM  155  H92 UNL     1     -18.036   1.522  -1.307  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3
CONECT    3    4    4   61
CONECT    4    5    6
CONECT    5   67
CONECT    6    7    8    8
CONECT    7   68   69   70
CONECT    8    9   59
CONECT    9   10   71   72
CONECT   10   11   11   73
CONECT   11   12   13
CONECT   12   74   75   76
CONECT   13   14   77   78
CONECT   14   15   79   80
CONECT   15   16   16   81
CONECT   16   17   18
CONECT   17   82   83   84
CONECT   18   19   85   86
CONECT   19   20   87   88
CONECT   20   21   21   89
CONECT   21   22   23
CONECT   22   90   91   92
CONECT   23   24   93   94
CONECT   24   25   95   96
CONECT   25   26   26   97
CONECT   26   27   28
CONECT   27   98   99  100
CONECT   28   29  101  102
CONECT   29   30  103  104
CONECT   30   31   31  105
CONECT   31   32   33
CONECT   32  106  107  108
CONECT   33   34  109  110
CONECT   34   35  111  112
CONECT   35   36   36  113
CONECT   36   37   38
CONECT   37  114  115  116
CONECT   38   39  117  118
CONECT   39   40  119  120
CONECT   40   41   41  121
CONECT   41   42   43
CONECT   42  122  123  124
CONECT   43   44  125  126
CONECT   44   45  127  128
CONECT   45   46   46  129
CONECT   46   47   48
CONECT   47  130  131  132
CONECT   48   49  133  134
CONECT   49   50  135  136
CONECT   50   51   51  137
CONECT   51   52   53
CONECT   52  138  139  140
CONECT   53   54  141  142
CONECT   54   55  143  144
CONECT   55   56   56  145
CONECT   56   57   58
CONECT   57  146  147  148
CONECT   58  149  150  151
CONECT   59   60   61   61
CONECT   60  152
CONECT   61   62
CONECT   62   63
CONECT   63  153  154  155
END
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SMILES for HMDB0013111 (Ubiquinol-10)

COC1=C(OC)C(O)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(C)=C1O
Download

INCHI for HMDB0013111 (Ubiquinol-10)

InChI=1S/C59H92O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42,60-61H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Coenzyme Q10-H2ChEBI
CoQ10h2ChEBI
Reduced coenzyme Q10ChEBI
Ubiquinol(10)ChEBI
Ubiquinol 0MeSH
Ubiquinol 7MeSH
Ubiquinol 9MeSH
Ubiquinol 6 (ubiquinol 30)MeSH
UbiquinolsMeSH
UbiquinolMeSH
Ubiquinol 1MeSH
Ubiquinol 50MeSH
Ubiquinone hydroquinoneMeSH
CoQ(,10)H(,2)HMDB
CoQH(,2)HMDB
Coenzyme Q10, reducedMeSH, HMDB
Chemical FormulaC59H92O4
Average Molecular Weight865.3594
Monoisotopic Molecular Weight864.699561432
IUPAC Name2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
Traditional Nameubiquinol(10)
CAS Registry Number5677-55-4
SMILES
COC1=C(OC)C(O)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(C)=C1O
InChI Identifier
InChI=1S/C59H92O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42,60-61H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+
InChI KeyQNTNKSLOFHEFPK-UPTCCGCDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polyprenyl quinols. Polyprenyl quinols are compounds containing a polyisoprene chain attached to a quinol(hydroquinone) at the second ring position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassQuinone and hydroquinone lipids
Direct ParentPolyprenyl quinols
Alternative Parents
Substituents
  • Polyterpenoid
  • 2-polyprenyl-6-methoxyphenol
  • Polyprenylbenzoquinol
  • Polyprenylphenol
  • Ubiquinol skeleton
  • Methoxyphenol
  • O-dimethoxybenzene
  • Dimethoxybenzene
  • Anisole
  • Hydroquinone
  • M-cresol
  • Phenoxy compound
  • O-cresol
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • Phenol
  • Toluene
  • Monocyclic benzene moiety
  • Benzenoid
  • Ether
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.25 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00023 g/LALOGPS
logP9.68ALOGPS
logP18.23ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)10.27ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.92 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity286.45 m³·mol⁻¹ChemAxon
Polarizability112.46 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+310.45930932474
DeepCCS[M-H]-308.41530932474
DeepCCS[M-2H]-342.00430932474
DeepCCS[M+Na]+316.37230932474
AllCCS[M+H]+290.732859911
AllCCS[M+H-H2O]+290.232859911
AllCCS[M+NH4]+291.032859911
AllCCS[M+Na]+291.132859911
AllCCS[M-H]-254.132859911
AllCCS[M+Na-2H]-255.332859911
AllCCS[M+HCOO]-256.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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. Predicted by Afia on May 17, 2022.3.67 minutes32390414
Predicted by Siyang on May 30, 202248.8765 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.57 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid7454.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid1074.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid593.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid503.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid367.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid2093.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1989.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)147.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid4609.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1695.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2271.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1643.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid969.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate216.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA1124.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water12.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ubiquinol-10COC1=C(OC)C(O)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(C)=C1O6600.7Standard polar33892256
Ubiquinol-10COC1=C(OC)C(O)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(C)=C1O5523.2Standard non polar33892256
Ubiquinol-10COC1=C(OC)C(O)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(C)=C1O5750.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
MSMass Spectrum (Electron Ionization)Not Available2022-08-06Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ubiquinol-10 10V, Positive-QTOFsplash10-014i-0212122090-5e306e2cf0f1f2a759a72017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ubiquinol-10 20V, Positive-QTOFsplash10-016s-0958587200-fef2b628971a8a4a77b82017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ubiquinol-10 40V, Positive-QTOFsplash10-014j-1555659310-8eeeca49aeaf08faf8fe2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ubiquinol-10 10V, Negative-QTOFsplash10-03di-0000000090-f5379c25b8f0dc4902cf2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ubiquinol-10 20V, Negative-QTOFsplash10-03ds-1000000690-b45be3825182ab04e0162017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ubiquinol-10 40V, Negative-QTOFsplash10-006t-9100000770-b1fa0941ae35b7012e612017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ubiquinol-10 10V, Negative-QTOFsplash10-03di-0000000090-a8d6a4ccca778cf72be32021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ubiquinol-10 20V, Negative-QTOFsplash10-02u1-0500000090-ff2eeb32c7e6ef8fb97e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ubiquinol-10 40V, Negative-QTOFsplash10-015a-0690022730-f3ab2e42a34357cb53c22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ubiquinol-10 10V, Positive-QTOFsplash10-066s-5413056790-24f2348633f2f7030eb12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ubiquinol-10 20V, Positive-QTOFsplash10-0002-4915635410-53f2c6d0cb82e1fb7e3a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ubiquinol-10 40V, Positive-QTOFsplash10-0036-8514922000-b386bae8b68d37f324ac2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB11340
Phenol Explorer Compound IDNot Available
FooDB IDFDB029288
KNApSAcK IDNot Available
Chemspider ID8138335
KEGG Compound IDNot Available
BioCyc IDCPD-9958
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9962735
PDB IDNot Available
ChEBI ID64183
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1003871
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
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