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Showing metabocard for 3-demethylubiquinol-10 (HMDB0062350)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-21 05:19:51 UTC
Update Date2022-03-07 03:17:53 UTC
HMDB IDHMDB0062350
Secondary Accession Numbers
  • HMDB62350
Metabolite Identification
Common Name3-demethylubiquinol-10
Description3-demethylubiquinol-10 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. 3-demethylubiquinol-10 is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563866299
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062350 (3-demethylubiquinol-10)


  Mrv1652303211706192D          

 71 71  0  0  0  0            999 V2000
  -12.1460   21.8625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   21.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   19.3875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   16.9125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   14.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   11.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   23.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.1460   23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.5749   25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 68 69  2  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
M  END
Download

3D MOL for HMDB0062350 (3-demethylubiquinol-10)

HMDB0062350
     RDKit          3D
3-demethylubiquinol-10
152152  0  0  0  0  0  0  0  0999 V2000
   18.7828    1.2069   -1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7943    0.9792   -2.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4412    0.9322   -1.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7137    2.1125   -1.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3988    3.2629   -2.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3506    2.1004   -1.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6148    3.2579   -1.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6724    0.9328   -1.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2140    0.9932   -1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3998   -0.2256   -1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8066   -1.5048   -0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5054   -1.8712    0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6356   -1.2286    1.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1760    0.1411    1.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2674   -1.9308    2.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1851   -1.2857    3.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8700   -1.1710    3.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8719   -1.9116    3.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1636   -2.8030    4.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4985   -1.8890    3.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1969   -0.9144    1.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252   -1.1072    1.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2438   -1.3311    0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2047   -1.3984   -0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205   -1.5754    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481   -0.5748   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7536   -1.0134   -0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6540   -0.4300   -0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977    0.8136    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930   -0.9875   -0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3748   -1.3587    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089   -1.9401    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619   -1.4747    0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5576   -0.3412    1.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0695   -2.1249    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0879   -1.1579    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6381   -0.5153   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6212    0.8096   -1.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0609    1.6445   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1426    1.4206   -2.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1799    2.2365   -3.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3808    1.4941   -3.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6612    1.8262   -3.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7940    3.0113   -2.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7244    0.9738   -3.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6444    0.2997   -2.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5834    0.9872   -1.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2851    2.0682   -2.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1371    2.7233   -3.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2736    2.6532   -1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5707    1.9064   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2150    0.5980   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4690    0.3915    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1591    1.4892    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1181   -0.9021   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3876   -1.6705    1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2326   -1.0548    2.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4583   -1.5475    2.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0215   -2.7229    1.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2587   -0.8557    3.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7769   -0.2025   -1.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4917   -1.3939   -1.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2228    2.2063   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4381    1.0216   -0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6180    0.4769   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9316    4.1466   -2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9657    4.1681   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8560    0.2240   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6152    0.8685   -1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0106    1.9844   -0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3686   -2.3446   -1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8139   -1.5365   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0730   -2.9289    0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3785    0.9231    1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4958    0.3107    2.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0898    0.3234    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1933   -2.0782    3.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9369   -2.9847    2.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0964   -1.8376    4.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4665   -0.2057    3.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6798   -0.5431    2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2627   -3.4280    4.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3576   -2.2311    5.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -3.5041    4.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8362   -1.6554    3.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0062350 (3-demethylubiquinol-10)


  Mrv1652303211706192D          

 71 71  0  0  0  0            999 V2000
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 68 69  2  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062350

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=C(C)C(O)=C(O)C(OC)=C1O)=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C58H90O4/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)55(59)57(61)58(62-13)56(54)60/h23,25,27,29,31,33,35,37,39,41,59-61H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+

> <INCHI_KEY>
VLMQNHNMQVLPQI-AVRCVIBKSA-N

> <FORMULA>
C58H90O4

> <MOLECULAR_WEIGHT>
851.354

> <EXACT_MASS>
850.683911378

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
152

> <JCHEM_AVERAGE_POLARIZABILITY>
111.93155415016878

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(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]-3-methoxy-6-methylbenzene-1,2,4-triol

> <ALOGPS_LOGP>
9.62

> <JCHEM_LOGP>
18.084295449

> <ALOGPS_LOGS>
-6.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.512154695235251

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.959557571533354

> <JCHEM_PKA_STRONGEST_BASIC>
-4.781071451386308

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
281.9713000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.83e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-demethylubiquinol-10

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062350 (3-demethylubiquinol-10)

HMDB0062350
     RDKit          3D
3-demethylubiquinol-10
152152  0  0  0  0  0  0  0  0999 V2000
   18.7828    1.2069   -1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7943    0.9792   -2.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4412    0.9322   -1.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7137    2.1125   -1.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3988    3.2629   -2.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3506    2.1004   -1.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6148    3.2579   -1.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6724    0.9328   -1.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2140    0.9932   -1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3998   -0.2256   -1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8066   -1.5048   -0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5054   -1.8712    0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6356   -1.2286    1.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1760    0.1411    1.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2674   -1.9308    2.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1851   -1.2857    3.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8700   -1.1710    3.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8719   -1.9116    3.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1636   -2.8030    4.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4985   -1.8890    3.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1969   -0.9144    1.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252   -1.1072    1.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2438   -1.3311    0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2047   -1.3984   -0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205   -1.5754    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7536   -1.0134   -0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6540   -0.4300   -0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977    0.8136    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930   -0.9875   -0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3748   -1.3587    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089   -1.9401    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619   -1.4747    0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5576   -0.3412    1.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0695   -2.1249    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0879   -1.1579    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6381   -0.5153   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0609    1.6445   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1426    1.4206   -2.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1799    2.2365   -3.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3808    1.4941   -3.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6612    1.8262   -3.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7940    3.0113   -2.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7244    0.9738   -3.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6444    0.2997   -2.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5834    0.9872   -1.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2851    2.0682   -2.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -18.0215   -2.7229    1.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2587   -0.8557    3.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7769   -0.2025   -1.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4917   -1.3939   -1.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2228    2.2063   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9316    4.1466   -2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9657    4.1681   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8560    0.2240   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
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 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  3
 58 59  1  0
 58 60  1  0
 10 61  2  0
 61 62  1  0
 61  3  1  0
  1 63  1  0
  1 64  1  0
  1 65  1  0
  5 66  1  0
  7 67  1  0
  9 68  1  0
  9 69  1  0
  9 70  1  0
 11 71  1  0
 11 72  1  0
 12 73  1  0
 14 74  1  0
 14 75  1  0
 14 76  1  0
 15 77  1  0
 15 78  1  0
 16 79  1  0
 16 80  1  0
 17 81  1  0
 19 82  1  0
 19 83  1  0
 19 84  1  0
 20 85  1  0
 20 86  1  0
 21 87  1  0
 21 88  1  0
 22 89  1  0
 24 90  1  0
 24 91  1  0
 24 92  1  0
 25 93  1  0
 25 94  1  0
 26 95  1  0
 26 96  1  0
 27 97  1  0
 29 98  1  0
 29 99  1  0
 29100  1  0
 30101  1  0
 30102  1  0
 31103  1  0
 31104  1  0
 32105  1  0
 34106  1  0
 34107  1  0
 34108  1  0
 35109  1  0
 35110  1  0
 36111  1  0
 36112  1  0
 37113  1  0
 39114  1  0
 39115  1  0
 39116  1  0
 40117  1  0
 40118  1  0
 41119  1  0
 41120  1  0
 42121  1  0
 44122  1  0
 44123  1  0
 44124  1  0
 45125  1  0
 45126  1  0
 46127  1  0
 46128  1  0
 47129  1  0
 49130  1  0
 49131  1  0
 49132  1  0
 50133  1  0
 50134  1  0
 51135  1  0
 51136  1  0
 52137  1  0
 54138  1  0
 54139  1  0
 54140  1  0
 55141  1  0
 55142  1  0
 56143  1  0
 56144  1  0
 57145  1  0
 59146  1  0
 59147  1  0
 59148  1  0
 60149  1  0
 60150  1  0
 60151  1  0
 62152  1  0
M  END
Download

PDB for HMDB0062350 (3-demethylubiquinol-10)

HEADER    PROTEIN                                 21-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-MAR-17         0                                  
HETATM    1  H   UNK     0     -22.673  40.810   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0     -21.339  41.580   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -20.005  40.810   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -20.005  39.270   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -18.672  38.500   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -17.338  39.270   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -18.672  36.960   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0     -20.005  36.190   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0     -17.338  36.190   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -17.338  34.650   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -16.004  33.880   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -14.670  34.650   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.004  32.340   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0     -17.338  31.570   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0     -14.670  31.570   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -14.670  30.030   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -13.337  29.260   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -12.003  30.030   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.337  27.720   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0     -14.670  26.950   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0     -12.003  26.950   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.003  25.410   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.669  24.640   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.336  25.410   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.669  23.100   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0     -12.003  22.330   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0      -9.336  22.330   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.336  20.790   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.002  20.020   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.668  20.790   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.002  18.480   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0      -9.336  17.710   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0      -6.668  17.710   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.668  16.170   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.001  16.170   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0      -6.668  13.090   0.000  0.00  0.00           H+0
HETATM   39  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0      -4.001   8.470   0.000  0.00  0.00           H+0
HETATM   45  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   50  H   UNK     0      -1.334   3.850   0.000  0.00  0.00           H+0
HETATM   51  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0     -21.339  43.120   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -20.005  43.890   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -22.673  43.890   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -22.673  45.430   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -24.006  46.200   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -24.006  47.740   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -25.340  48.510   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -22.673  48.510   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   64                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   62                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   62                                                  
CONECT   60   59   61                                                       
CONECT   61   60                                                            
CONECT   62   59   52   63                                                  
CONECT   63   62                                                            
CONECT   64    2   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  142    0
END
Download

3D PDB for HMDB0062350 (3-demethylubiquinol-10)

COMPND    HMDB0062350
HETATM    1  C1  UNL     1      18.783   1.207  -1.121  1.00  0.00           C  
HETATM    2  O1  UNL     1      17.794   0.979  -2.095  1.00  0.00           O  
HETATM    3  C2  UNL     1      16.441   0.932  -1.817  1.00  0.00           C  
HETATM    4  C3  UNL     1      15.714   2.113  -1.896  1.00  0.00           C  
HETATM    5  O2  UNL     1      16.399   3.263  -2.250  1.00  0.00           O  
HETATM    6  C4  UNL     1      14.351   2.100  -1.623  1.00  0.00           C  
HETATM    7  O3  UNL     1      13.615   3.258  -1.695  1.00  0.00           O  
HETATM    8  C5  UNL     1      13.672   0.933  -1.267  1.00  0.00           C  
HETATM    9  C6  UNL     1      12.214   0.993  -1.013  1.00  0.00           C  
HETATM   10  C7  UNL     1      14.400  -0.226  -1.191  1.00  0.00           C  
HETATM   11  C8  UNL     1      13.807  -1.505  -0.845  1.00  0.00           C  
HETATM   12  C9  UNL     1      13.505  -1.871   0.516  1.00  0.00           C  
HETATM   13  C10 UNL     1      13.636  -1.229   1.649  1.00  0.00           C  
HETATM   14  C11 UNL     1      14.176   0.141   1.688  1.00  0.00           C  
HETATM   15  C12 UNL     1      13.267  -1.931   2.908  1.00  0.00           C  
HETATM   16  C13 UNL     1      12.185  -1.286   3.710  1.00  0.00           C  
HETATM   17  C14 UNL     1      10.870  -1.171   3.035  1.00  0.00           C  
HETATM   18  C15 UNL     1       9.872  -1.912   3.529  1.00  0.00           C  
HETATM   19  C16 UNL     1      10.164  -2.803   4.721  1.00  0.00           C  
HETATM   20  C17 UNL     1       8.498  -1.889   3.038  1.00  0.00           C  
HETATM   21  C18 UNL     1       8.197  -0.914   1.927  1.00  0.00           C  
HETATM   22  C19 UNL     1       6.725  -1.107   1.618  1.00  0.00           C  
HETATM   23  C20 UNL     1       6.244  -1.331   0.421  1.00  0.00           C  
HETATM   24  C21 UNL     1       7.205  -1.398  -0.734  1.00  0.00           C  
HETATM   25  C22 UNL     1       4.820  -1.575   0.142  1.00  0.00           C  
HETATM   26  C23 UNL     1       4.148  -0.575  -0.734  1.00  0.00           C  
HETATM   27  C24 UNL     1       2.754  -1.013  -0.951  1.00  0.00           C  
HETATM   28  C25 UNL     1       1.654  -0.430  -0.529  1.00  0.00           C  
HETATM   29  C26 UNL     1       1.798   0.814   0.262  1.00  0.00           C  
HETATM   30  C27 UNL     1       0.293  -0.987  -0.861  1.00  0.00           C  
HETATM   31  C28 UNL     1      -0.375  -1.359   0.438  1.00  0.00           C  
HETATM   32  C29 UNL     1      -1.709  -1.940   0.261  1.00  0.00           C  
HETATM   33  C30 UNL     1      -2.762  -1.475   0.922  1.00  0.00           C  
HETATM   34  C31 UNL     1      -2.558  -0.341   1.855  1.00  0.00           C  
HETATM   35  C32 UNL     1      -4.070  -2.125   0.704  1.00  0.00           C  
HETATM   36  C33 UNL     1      -5.088  -1.158   0.218  1.00  0.00           C  
HETATM   37  C34 UNL     1      -4.638  -0.515  -1.040  1.00  0.00           C  
HETATM   38  C35 UNL     1      -4.621   0.810  -1.165  1.00  0.00           C  
HETATM   39  C36 UNL     1      -5.061   1.645  -0.031  1.00  0.00           C  
HETATM   40  C37 UNL     1      -4.143   1.421  -2.410  1.00  0.00           C  
HETATM   41  C38 UNL     1      -5.180   2.236  -3.100  1.00  0.00           C  
HETATM   42  C39 UNL     1      -6.381   1.494  -3.543  1.00  0.00           C  
HETATM   43  C40 UNL     1      -7.661   1.826  -3.218  1.00  0.00           C  
HETATM   44  C41 UNL     1      -7.794   3.011  -2.366  1.00  0.00           C  
HETATM   45  C42 UNL     1      -8.724   0.974  -3.765  1.00  0.00           C  
HETATM   46  C43 UNL     1      -9.644   0.300  -2.849  1.00  0.00           C  
HETATM   47  C44 UNL     1     -10.583   0.987  -1.998  1.00  0.00           C  
HETATM   48  C45 UNL     1     -11.285   2.068  -2.264  1.00  0.00           C  
HETATM   49  C46 UNL     1     -11.137   2.723  -3.617  1.00  0.00           C  
HETATM   50  C47 UNL     1     -12.274   2.653  -1.339  1.00  0.00           C  
HETATM   51  C48 UNL     1     -12.571   1.906  -0.081  1.00  0.00           C  
HETATM   52  C49 UNL     1     -13.215   0.598  -0.263  1.00  0.00           C  
HETATM   53  C50 UNL     1     -14.469   0.391   0.239  1.00  0.00           C  
HETATM   54  C51 UNL     1     -15.159   1.489   0.958  1.00  0.00           C  
HETATM   55  C52 UNL     1     -15.118  -0.902  -0.011  1.00  0.00           C  
HETATM   56  C53 UNL     1     -15.388  -1.671   1.222  1.00  0.00           C  
HETATM   57  C54 UNL     1     -16.233  -1.055   2.235  1.00  0.00           C  
HETATM   58  C55 UNL     1     -17.458  -1.548   2.531  1.00  0.00           C  
HETATM   59  C56 UNL     1     -18.021  -2.723   1.863  1.00  0.00           C  
HETATM   60  C57 UNL     1     -18.259  -0.856   3.583  1.00  0.00           C  
HETATM   61  C58 UNL     1      15.777  -0.202  -1.470  1.00  0.00           C  
HETATM   62  O4  UNL     1      16.492  -1.394  -1.386  1.00  0.00           O  
HETATM   63  H1  UNL     1      19.223   2.206  -1.292  1.00  0.00           H  
HETATM   64  H2  UNL     1      18.438   1.022  -0.095  1.00  0.00           H  
HETATM   65  H3  UNL     1      19.618   0.477  -1.334  1.00  0.00           H  
HETATM   66  H4  UNL     1      15.932   4.147  -2.325  1.00  0.00           H  
HETATM   67  H5  UNL     1      13.966   4.168  -1.938  1.00  0.00           H  
HETATM   68  H6  UNL     1      11.856   0.224  -0.305  1.00  0.00           H  
HETATM   69  H7  UNL     1      11.615   0.869  -1.946  1.00  0.00           H  
HETATM   70  H8  UNL     1      12.011   1.984  -0.536  1.00  0.00           H  
HETATM   71  H9  UNL     1      14.369  -2.345  -1.373  1.00  0.00           H  
HETATM   72  H10 UNL     1      12.814  -1.536  -1.431  1.00  0.00           H  
HETATM   73  H11 UNL     1      13.073  -2.929   0.596  1.00  0.00           H  
HETATM   74  H12 UNL     1      13.378   0.923   1.575  1.00  0.00           H  
HETATM   75  H13 UNL     1      14.496   0.311   2.780  1.00  0.00           H  
HETATM   76  H14 UNL     1      15.090   0.323   1.135  1.00  0.00           H  
HETATM   77  H15 UNL     1      14.193  -2.078   3.549  1.00  0.00           H  
HETATM   78  H16 UNL     1      12.937  -2.985   2.697  1.00  0.00           H  
HETATM   79  H17 UNL     1      12.096  -1.838   4.677  1.00  0.00           H  
HETATM   80  H18 UNL     1      12.466  -0.206   3.965  1.00  0.00           H  
HETATM   81  H19 UNL     1      10.680  -0.543   2.194  1.00  0.00           H  
HETATM   82  H20 UNL     1       9.263  -3.428   4.944  1.00  0.00           H  
HETATM   83  H21 UNL     1      10.358  -2.231   5.630  1.00  0.00           H  
HETATM   84  H22 UNL     1      10.994  -3.504   4.498  1.00  0.00           H  
HETATM   85  H23 UNL     1       7.836  -1.655   3.914  1.00  0.00           H  
HETATM   86  H24 UNL     1       8.235  -2.925   2.697  1.00  0.00           H  
HETATM   87  H25 UNL     1       8.811  -1.196   1.054  1.00  0.00           H  
HETATM   88  H26 UNL     1       8.411   0.120   2.191  1.00  0.00           H  
HETATM   89  H27 UNL     1       6.012  -1.056   2.450  1.00  0.00           H  
HETATM   90  H28 UNL     1       7.844  -2.278  -0.594  1.00  0.00           H  
HETATM   91  H29 UNL     1       7.796  -0.442  -0.796  1.00  0.00           H  
HETATM   92  H30 UNL     1       6.673  -1.479  -1.691  1.00  0.00           H  
HETATM   93  H31 UNL     1       4.218  -1.631   1.095  1.00  0.00           H  
HETATM   94  H32 UNL     1       4.670  -2.583  -0.329  1.00  0.00           H  
HETATM   95  H33 UNL     1       4.225   0.463  -0.352  1.00  0.00           H  
HETATM   96  H34 UNL     1       4.657  -0.549  -1.737  1.00  0.00           H  
HETATM   97  H35 UNL     1       2.608  -1.934  -1.534  1.00  0.00           H  
HETATM   98  H36 UNL     1       2.233   1.654  -0.331  1.00  0.00           H  
HETATM   99  H37 UNL     1       0.781   1.141   0.565  1.00  0.00           H  
HETATM  100  H38 UNL     1       2.398   0.652   1.187  1.00  0.00           H  
HETATM  101  H39 UNL     1      -0.289  -0.246  -1.431  1.00  0.00           H  
HETATM  102  H40 UNL     1       0.398  -1.919  -1.463  1.00  0.00           H  
HETATM  103  H41 UNL     1       0.286  -2.128   0.921  1.00  0.00           H  
HETATM  104  H42 UNL     1      -0.379  -0.499   1.148  1.00  0.00           H  
HETATM  105  H43 UNL     1      -1.795  -2.774  -0.439  1.00  0.00           H  
HETATM  106  H44 UNL     1      -2.245   0.595   1.352  1.00  0.00           H  
HETATM  107  H45 UNL     1      -1.789  -0.627   2.620  1.00  0.00           H  
HETATM  108  H46 UNL     1      -3.507  -0.143   2.419  1.00  0.00           H  
HETATM  109  H47 UNL     1      -4.373  -2.611   1.669  1.00  0.00           H  
HETATM  110  H48 UNL     1      -3.953  -2.981  -0.002  1.00  0.00           H  
HETATM  111  H49 UNL     1      -5.283  -0.383   0.995  1.00  0.00           H  
HETATM  112  H50 UNL     1      -6.057  -1.681  -0.021  1.00  0.00           H  
HETATM  113  H51 UNL     1      -4.324  -1.153  -1.855  1.00  0.00           H  
HETATM  114  H52 UNL     1      -5.019   2.731  -0.286  1.00  0.00           H  
HETATM  115  H53 UNL     1      -6.149   1.455   0.196  1.00  0.00           H  
HETATM  116  H54 UNL     1      -4.524   1.503   0.905  1.00  0.00           H  
HETATM  117  H55 UNL     1      -3.318   2.136  -2.095  1.00  0.00           H  
HETATM  118  H56 UNL     1      -3.638   0.692  -3.085  1.00  0.00           H  
HETATM  119  H57 UNL     1      -4.722   2.634  -4.064  1.00  0.00           H  
HETATM  120  H58 UNL     1      -5.403   3.164  -2.530  1.00  0.00           H  
HETATM  121  H59 UNL     1      -6.171   0.619  -4.180  1.00  0.00           H  
HETATM  122  H60 UNL     1      -7.367   3.868  -2.949  1.00  0.00           H  
HETATM  123  H61 UNL     1      -7.106   2.930  -1.483  1.00  0.00           H  
HETATM  124  H62 UNL     1      -8.766   3.224  -1.940  1.00  0.00           H  
HETATM  125  H63 UNL     1      -8.188   0.103  -4.313  1.00  0.00           H  
HETATM  126  H64 UNL     1      -9.205   1.478  -4.640  1.00  0.00           H  
HETATM  127  H65 UNL     1      -9.013  -0.394  -2.190  1.00  0.00           H  
HETATM  128  H66 UNL     1     -10.182  -0.501  -3.491  1.00  0.00           H  
HETATM  129  H67 UNL     1     -10.752   0.605  -0.943  1.00  0.00           H  
HETATM  130  H68 UNL     1     -11.408   2.017  -4.430  1.00  0.00           H  
HETATM  131  H69 UNL     1     -10.259   3.327  -3.743  1.00  0.00           H  
HETATM  132  H70 UNL     1     -12.002   3.471  -3.665  1.00  0.00           H  
HETATM  133  H71 UNL     1     -11.909   3.676  -1.004  1.00  0.00           H  
HETATM  134  H72 UNL     1     -13.195   2.899  -1.919  1.00  0.00           H  
HETATM  135  H73 UNL     1     -11.597   1.732   0.477  1.00  0.00           H  
HETATM  136  H74 UNL     1     -13.118   2.594   0.597  1.00  0.00           H  
HETATM  137  H75 UNL     1     -12.803  -0.247  -0.768  1.00  0.00           H  
HETATM  138  H76 UNL     1     -15.061   2.453   0.389  1.00  0.00           H  
HETATM  139  H77 UNL     1     -14.780   1.705   1.963  1.00  0.00           H  
HETATM  140  H78 UNL     1     -16.254   1.241   1.057  1.00  0.00           H  
HETATM  141  H79 UNL     1     -14.492  -1.557  -0.685  1.00  0.00           H  
HETATM  142  H80 UNL     1     -16.037  -0.712  -0.626  1.00  0.00           H  
HETATM  143  H81 UNL     1     -15.724  -2.711   0.953  1.00  0.00           H  
HETATM  144  H82 UNL     1     -14.368  -1.871   1.697  1.00  0.00           H  
HETATM  145  H83 UNL     1     -15.861  -0.195   2.789  1.00  0.00           H  
HETATM  146  H84 UNL     1     -17.832  -2.684   0.771  1.00  0.00           H  
HETATM  147  H85 UNL     1     -19.120  -2.729   2.011  1.00  0.00           H  
HETATM  148  H86 UNL     1     -17.636  -3.686   2.247  1.00  0.00           H  
HETATM  149  H87 UNL     1     -17.596  -0.401   4.361  1.00  0.00           H  
HETATM  150  H88 UNL     1     -18.847  -0.028   3.093  1.00  0.00           H  
HETATM  151  H89 UNL     1     -18.908  -1.601   4.074  1.00  0.00           H  
HETATM  152  H90 UNL     1      17.479  -1.453  -1.570  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3
CONECT    3    4    4   61
CONECT    4    5    6
CONECT    5   66
CONECT    6    7    8    8
CONECT    7   67
CONECT    8    9   10
CONECT    9   68   69   70
CONECT   10   11   61   61
CONECT   11   12   71   72
CONECT   12   13   13   73
CONECT   13   14   15
CONECT   14   74   75   76
CONECT   15   16   77   78
CONECT   16   17   79   80
CONECT   17   18   18   81
CONECT   18   19   20
CONECT   19   82   83   84
CONECT   20   21   85   86
CONECT   21   22   87   88
CONECT   22   23   23   89
CONECT   23   24   25
CONECT   24   90   91   92
CONECT   25   26   93   94
CONECT   26   27   95   96
CONECT   27   28   28   97
CONECT   28   29   30
CONECT   29   98   99  100
CONECT   30   31  101  102
CONECT   31   32  103  104
CONECT   32   33   33  105
CONECT   33   34   35
CONECT   34  106  107  108
CONECT   35   36  109  110
CONECT   36   37  111  112
CONECT   37   38   38  113
CONECT   38   39   40
CONECT   39  114  115  116
CONECT   40   41  117  118
CONECT   41   42  119  120
CONECT   42   43   43  121
CONECT   43   44   45
CONECT   44  122  123  124
CONECT   45   46  125  126
CONECT   46   47  127  128
CONECT   47   48   48  129
CONECT   48   49   50
CONECT   49  130  131  132
CONECT   50   51  133  134
CONECT   51   52  135  136
CONECT   52   53   53  137
CONECT   53   54   55
CONECT   54  138  139  140
CONECT   55   56  141  142
CONECT   56   57  143  144
CONECT   57   58   58  145
CONECT   58   59   60
CONECT   59  146  147  148
CONECT   60  149  150  151
CONECT   61   62
CONECT   62  152
END
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SMILES for HMDB0062350 (3-demethylubiquinol-10)

[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=C(C)C(O)=C(O)C(OC)=C1O)=C(\C)CCC=C(C)C
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INCHI for HMDB0062350 (3-demethylubiquinol-10)

InChI=1S/C58H90O4/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)55(59)57(61)58(62-13)56(54)60/h23,25,27,29,31,33,35,37,39,41,59-61H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Decaprenyl-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinolChEBI
2-Decaprenyl-5-hydroxy-6-methoxy-3-methylhydroquinoneChEBI
Chemical FormulaC58H90O4
Average Molecular Weight851.354
Monoisotopic Molecular Weight850.683911378
IUPAC Name5-[(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]-3-methoxy-6-methylbenzene-1,2,4-triol
Traditional Name3-demethylubiquinol-10
CAS Registry NumberNot Available
SMILES
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=C(C)C(O)=C(O)C(OC)=C1O)=C(\C)CCC=C(C)C
InChI Identifier
InChI=1S/C58H90O4/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)55(59)57(61)58(62-13)56(54)60/h23,25,27,29,31,33,35,37,39,41,59-61H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+
InChI KeyVLMQNHNMQVLPQI-AVRCVIBKSA-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
  • Hydroxyquinol derivative
  • Anisole
  • Phenoxy compound
  • M-cresol
  • O-cresol
  • Phenol ether
  • Methoxybenzene
  • Phenol
  • Alkyl aryl ether
  • Toluene
  • Monocyclic benzene moiety
  • Benzenoid
  • Ether
  • Polyol
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.00028 g/lALOGPS
LogP9.62ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP9.62ALOGPS
logP18.08ChemAxon
logS-6.5ALOGPS
pKa (Strongest Acidic)9.96ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.92 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity281.97 m³·mol⁻¹ChemAxon
Polarizability111.93 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]+311.80330932474
DeepCCS[M-H]-309.93330932474
DeepCCS[M-2H]-343.96530932474
DeepCCS[M+Na]+317.97830932474
AllCCS[M+H]+289.732859911
AllCCS[M+H-H2O]+289.332859911
AllCCS[M+NH4]+290.132859911
AllCCS[M+Na]+290.232859911
AllCCS[M-H]-258.432859911
AllCCS[M+Na-2H]-259.732859911
AllCCS[M+HCOO]-261.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-demethylubiquinol-10[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=C(C)C(O)=C(O)C(OC)=C1O)=C(\C)CCC=C(C)C8676.0Standard polar33892256
3-demethylubiquinol-10[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=C(C)C(O)=C(O)C(OC)=C1O)=C(\C)CCC=C(C)C5763.8Standard non polar33892256
3-demethylubiquinol-10[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=C(C)C(O)=C(O)C(OC)=C1O)=C(\C)CCC=C(C)C5942.3Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-demethylubiquinol-10 10V, Positive-QTOFsplash10-0udi-0312122090-e48259c62f73f39235e32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-demethylubiquinol-10 20V, Positive-QTOFsplash10-017i-1739377210-dee177c0b780bfd3ec062017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-demethylubiquinol-10 40V, Positive-QTOFsplash10-066s-3469677500-0ef850c3e9eac42328ba2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-demethylubiquinol-10 10V, Negative-QTOFsplash10-0002-0000000090-c642b67a8bd8d2322ebc2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-demethylubiquinol-10 20V, Negative-QTOFsplash10-0002-1000000590-c325bbf9dfbed01db5cc2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-demethylubiquinol-10 40V, Negative-QTOFsplash10-008a-3100000950-361af5e373b4f0f72efd2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-demethylubiquinol-10 10V, Positive-QTOFsplash10-100s-1010021950-b3eeb8d97e92d7aedecc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-demethylubiquinol-10 20V, Positive-QTOFsplash10-015m-0003222910-fa8ce7fca3409f1490332021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-demethylubiquinol-10 40V, Positive-QTOFsplash10-000b-4119422800-a69c3d620f76e95fd8932021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-demethylubiquinol-10 10V, Negative-QTOFsplash10-0002-0000000090-d4b7e140d6a283082a1f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-demethylubiquinol-10 20V, Negative-QTOFsplash10-0002-0510001290-2bcbe5e62ca60d0250472021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-demethylubiquinol-10 40V, Negative-QTOFsplash10-06a0-0910022110-503d751721edf99a76752021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDCPD-9873
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound56927876
PDB IDNot Available
ChEBI ID64182
Food Biomarker OntologyNot Available
VMH IDM00770
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.