Hmdb loader

Showing metabocard for 2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol (HMDB0062197)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-02-24 01:29:42 UTC
Update Date2022-03-07 03:17:50 UTC
HMDB IDHMDB0062197
Secondary Accession Numbers
  • HMDB62197
Metabolite Identification
Common Name2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol
Description2-decaprenyl-6-methoxyhydroquinone, also known as 2-methoxy-6-decaprenylhydroquinone or 6-decaprenyl-2-methoxy-1,4-benzoquinol, 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. 2-decaprenyl-6-methoxyhydroquinone is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563866278
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062197 (2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol)


  Mrv1652302241702292D          

 69 69  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
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   -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
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   -6.4302   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8592   14.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  5  7  2  0  0  0  0
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 67 69  1  0  0  0  0
M  END
Download

3D MOL for HMDB0062197 (2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol)

HMDB0062197
     RDKit          3D
2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol
148148  0  0  0  0  0  0  0  0999 V2000
  -15.9906    2.3291    2.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7704    1.9977    1.6081 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0840    0.8050    1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6536   -0.0088    2.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9829   -1.1694    1.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5420   -2.0027    2.9905 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7739   -1.4629    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2047   -0.6451   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8968   -1.0603   -1.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.6146    0.4585   -3.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7993    0.3174   -4.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5283    1.3166   -3.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3517    1.5728   -2.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4356   -1.1501   -1.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2597   -1.6506   -2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9989   -1.8591   -0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5408   -1.8287   -0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0062197 (2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol)


  Mrv1652302241702292D          

 69 69  0  0  0  0            999 V2000
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  -10.0026   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0026   19.8000    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
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 67 69  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062197

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

> <INCHI_IDENTIFIER>
InChI=1S/C57H88O3/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58)43-56(60-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,58-59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+

> <INCHI_KEY>
LIOKNOIJMJKVCG-RDSVHMIISA-N

> <FORMULA>
C57H88O3

> <MOLECULAR_WEIGHT>
821.328

> <EXACT_MASS>
820.673346694

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
109.12762012945248

> <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]-6-methoxybenzene-1,4-diol

> <ALOGPS_LOGP>
9.94

> <JCHEM_LOGP>
17.87443938133333

> <ALOGPS_LOGS>
-6.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.631312969719481

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.732086351183144

> <JCHEM_PKA_STRONGEST_BASIC>
-4.905031037288307

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
274.9492

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e-04 g/l

> <JCHEM_TRADITIONAL_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]-6-methoxybenzene-1,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062197 (2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol)

HMDB0062197
     RDKit          3D
2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol
148148  0  0  0  0  0  0  0  0999 V2000
  -15.9906    2.3291    2.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7704    1.9977    1.6081 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0840    0.8050    1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6536   -0.0088    2.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9829   -1.1694    1.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5420   -2.0027    2.9905 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7739   -1.4629    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2047   -0.6451   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8968   -1.0603   -1.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7342   -0.2109   -2.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6146    0.4585   -3.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7993    0.3174   -4.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5283    1.3166   -3.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3517    1.5728   -2.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5831    0.3860   -2.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1910    0.1070   -1.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5789    1.0699   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4356   -1.1501   -1.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0681   -0.8477   -0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2206   -0.1896    0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6634    0.9964    0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8957    1.6204   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8813    1.7052    2.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6340    1.9606    2.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9942    0.6815    3.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6944    0.4434    3.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358    1.4716    2.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743   -0.8605    3.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4974   -1.6767    2.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2873   -1.0439    1.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1048   -0.7839    0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1511   -1.1255   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1755   -0.1473    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659   -1.1805   -0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187   -0.7792   -1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304   -1.3812   -1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518   -2.5719   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3985   -0.8314   -1.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5985   -0.4357   -1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5750   -1.2094   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8876   -2.4727   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1910   -3.4425   -1.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9983   -3.0379    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8058   -2.0477    0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5958   -1.1272    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9487   -1.2168    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5638   -2.2246    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8578   -0.4000   -0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8372    0.4265    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6949    1.1425   -0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0095    0.9075   -1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5863   -0.0787   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8576    1.5831   -2.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9516    2.4386   -1.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9195    1.7200   -0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0518    2.0822    0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2337    3.1909    1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0426    1.3638    1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8674    0.4996   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3333    1.3706   -1.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9921    2.3086    3.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4600    3.3144    3.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5760    1.5173    3.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8390    0.2704    3.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6397   -1.9488    3.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2518   -2.3750    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8216   -0.8355   -2.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6453   -2.1237   -1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9230   -0.1459   -1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3322    0.3760   -5.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4787    1.1644   -4.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2380   -0.6731   -4.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9918    2.3404   -4.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1592    0.9265   -4.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5392    2.2592   -2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6472    2.2130   -3.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3239   -0.2979   -3.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6545    1.4003   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0068    2.0370   -0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5176    0.6231    0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2597   -1.6506   -2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9989   -1.8591   -0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5408   -1.8287   -0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5527   -0.2119   -1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7919   -0.7225    1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0093    1.0230   -0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4935    1.8670   -1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4649    2.5911    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4523    2.6695    2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5453    1.0908    2.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8477    2.5823    3.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9606    2.5864    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6332   -0.0909    3.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449    1.2782    2.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0436    1.6012    1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0163    2.4791    3.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4774   -0.7675    4.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0150   -1.5020    3.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2213   -1.9480    1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084   -2.6470    3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961   -0.7814    2.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080   -2.2097   -0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753   -0.5299   -1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1684   -0.8470    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532    0.0754    1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    0.7387   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6976   -2.1943   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231    0.1154   -2.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066   -2.6338    0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764   -2.5889    0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140   -3.5289   -0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447   -1.3737   -2.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0226    0.1992   -2.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.2803   -1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1849   -0.6034    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8502   -2.9631   -2.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0330   -4.1223   -1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5126   -4.1221   -1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6391   -3.7166   -0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4769   -3.7309    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1756   -1.4158    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5124   -2.5397    1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2220   -0.3970   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4466   -1.9871    2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9443    1.7607    2.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 61  1  0
  1 62  1  0
  1 63  1  0
  4 64  1  0
  6 65  1  0
  7 66  1  0
  9 67  1  0
  9 68  1  0
 10 69  1  0
 12 70  1  0
 12 71  1  0
 12 72  1  0
 13 73  1  0
 13 74  1  0
 14 75  1  0
 14 76  1  0
 15 77  1  0
 17 78  1  0
 17 79  1  0
 17 80  1  0
 18 81  1  0
 18 82  1  0
 19 83  1  0
 19 84  1  0
 20 85  1  0
 22 86  1  0
 22 87  1  0
 22 88  1  0
 23 89  1  0
 23 90  1  0
 24 91  1  0
 24 92  1  0
 25 93  1  0
 27 94  1  0
 27 95  1  0
 27 96  1  0
 28 97  1  0
 28 98  1  0
 29 99  1  0
 29100  1  0
 30101  1  0
 32102  1  0
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 32104  1  0
 33105  1  0
 33106  1  0
 34107  1  0
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 35109  1  0
 37110  1  0
 37111  1  0
 37112  1  0
 38113  1  0
 38114  1  0
 39115  1  0
 39116  1  0
 40117  1  0
 42118  1  0
 42119  1  0
 42120  1  0
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 45125  1  0
 47126  1  0
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 54140  1  0
 55141  1  0
 57142  1  0
 57143  1  0
 57144  1  0
 58145  1  0
 58146  1  0
 58147  1  0
 60148  1  0
M  END
Download

PDB for HMDB0062197 (2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol)

HEADER    PROTEIN                                 24-FEB-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-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       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0     -21.339  43.120   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -20.005  43.890   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -22.673  43.890   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -22.673  45.430   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -24.006  46.200   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -24.006  47.740   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -25.340  48.510   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -22.673  48.510   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   62                                                  
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   60                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58   60                                                  
CONECT   58   57   59                                                       
CONECT   59   58                                                            
CONECT   60   57   52   61                                                  
CONECT   61   60                                                            
CONECT   62    2   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  138    0
END
Download

3D PDB for HMDB0062197 (2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol)

COMPND    HMDB0062197
HETATM    1  C1  UNL     1     -15.991   2.329   2.959  1.00  0.00           C  
HETATM    2  O1  UNL     1     -15.770   1.998   1.608  1.00  0.00           O  
HETATM    3  C2  UNL     1     -15.084   0.805   1.310  1.00  0.00           C  
HETATM    4  C3  UNL     1     -14.654  -0.009   2.322  1.00  0.00           C  
HETATM    5  C4  UNL     1     -13.983  -1.169   1.987  1.00  0.00           C  
HETATM    6  O2  UNL     1     -13.542  -2.003   2.991  1.00  0.00           O  
HETATM    7  C5  UNL     1     -13.774  -1.463   0.660  1.00  0.00           C  
HETATM    8  C6  UNL     1     -14.205  -0.645  -0.388  1.00  0.00           C  
HETATM    9  C7  UNL     1     -13.897  -1.060  -1.802  1.00  0.00           C  
HETATM   10  C8  UNL     1     -12.734  -0.211  -2.209  1.00  0.00           C  
HETATM   11  C9  UNL     1     -12.615   0.459  -3.334  1.00  0.00           C  
HETATM   12  C10 UNL     1     -13.799   0.317  -4.286  1.00  0.00           C  
HETATM   13  C11 UNL     1     -11.528   1.317  -3.776  1.00  0.00           C  
HETATM   14  C12 UNL     1     -10.352   1.573  -2.944  1.00  0.00           C  
HETATM   15  C13 UNL     1      -9.583   0.386  -2.591  1.00  0.00           C  
HETATM   16  C14 UNL     1      -9.191   0.107  -1.317  1.00  0.00           C  
HETATM   17  C15 UNL     1      -9.579   1.070  -0.286  1.00  0.00           C  
HETATM   18  C16 UNL     1      -8.436  -1.150  -1.128  1.00  0.00           C  
HETATM   19  C17 UNL     1      -7.068  -0.848  -0.558  1.00  0.00           C  
HETATM   20  C18 UNL     1      -7.221  -0.190   0.740  1.00  0.00           C  
HETATM   21  C19 UNL     1      -6.663   0.996   0.944  1.00  0.00           C  
HETATM   22  C20 UNL     1      -5.896   1.620  -0.143  1.00  0.00           C  
HETATM   23  C21 UNL     1      -6.881   1.705   2.218  1.00  0.00           C  
HETATM   24  C22 UNL     1      -5.634   1.961   2.999  1.00  0.00           C  
HETATM   25  C23 UNL     1      -4.994   0.682   3.377  1.00  0.00           C  
HETATM   26  C24 UNL     1      -3.694   0.443   3.186  1.00  0.00           C  
HETATM   27  C25 UNL     1      -2.836   1.472   2.580  1.00  0.00           C  
HETATM   28  C26 UNL     1      -3.174  -0.861   3.613  1.00  0.00           C  
HETATM   29  C27 UNL     1      -2.497  -1.677   2.545  1.00  0.00           C  
HETATM   30  C28 UNL     1      -1.287  -1.044   1.996  1.00  0.00           C  
HETATM   31  C29 UNL     1      -1.105  -0.784   0.718  1.00  0.00           C  
HETATM   32  C30 UNL     1      -2.151  -1.126  -0.275  1.00  0.00           C  
HETATM   33  C31 UNL     1       0.176  -0.147   0.223  1.00  0.00           C  
HETATM   34  C32 UNL     1       0.766  -1.181  -0.744  1.00  0.00           C  
HETATM   35  C33 UNL     1       2.019  -0.779  -1.359  1.00  0.00           C  
HETATM   36  C34 UNL     1       3.230  -1.381  -1.237  1.00  0.00           C  
HETATM   37  C35 UNL     1       3.252  -2.572  -0.374  1.00  0.00           C  
HETATM   38  C36 UNL     1       4.399  -0.831  -1.951  1.00  0.00           C  
HETATM   39  C37 UNL     1       5.598  -0.436  -1.260  1.00  0.00           C  
HETATM   40  C38 UNL     1       6.575  -1.209  -0.559  1.00  0.00           C  
HETATM   41  C39 UNL     1       6.888  -2.473  -0.612  1.00  0.00           C  
HETATM   42  C40 UNL     1       6.191  -3.442  -1.532  1.00  0.00           C  
HETATM   43  C41 UNL     1       7.998  -3.038   0.194  1.00  0.00           C  
HETATM   44  C42 UNL     1       8.806  -2.048   0.936  1.00  0.00           C  
HETATM   45  C43 UNL     1       9.596  -1.127   0.047  1.00  0.00           C  
HETATM   46  C44 UNL     1      10.949  -1.217   0.078  1.00  0.00           C  
HETATM   47  C45 UNL     1      11.564  -2.225   0.994  1.00  0.00           C  
HETATM   48  C46 UNL     1      11.858  -0.400  -0.737  1.00  0.00           C  
HETATM   49  C47 UNL     1      12.837   0.427   0.070  1.00  0.00           C  
HETATM   50  C48 UNL     1      13.695   1.142  -0.940  1.00  0.00           C  
HETATM   51  C49 UNL     1      15.009   0.907  -1.008  1.00  0.00           C  
HETATM   52  C50 UNL     1      15.586  -0.079  -0.056  1.00  0.00           C  
HETATM   53  C51 UNL     1      15.858   1.583  -2.008  1.00  0.00           C  
HETATM   54  C52 UNL     1      16.952   2.439  -1.434  1.00  0.00           C  
HETATM   55  C53 UNL     1      17.919   1.720  -0.584  1.00  0.00           C  
HETATM   56  C54 UNL     1      18.052   2.082   0.682  1.00  0.00           C  
HETATM   57  C55 UNL     1      17.234   3.191   1.225  1.00  0.00           C  
HETATM   58  C56 UNL     1      19.043   1.364   1.549  1.00  0.00           C  
HETATM   59  C57 UNL     1     -14.867   0.500  -0.044  1.00  0.00           C  
HETATM   60  O3  UNL     1     -15.333   1.371  -1.011  1.00  0.00           O  
HETATM   61  H1  UNL     1     -14.992   2.309   3.446  1.00  0.00           H  
HETATM   62  H2  UNL     1     -16.460   3.314   3.080  1.00  0.00           H  
HETATM   63  H3  UNL     1     -16.576   1.517   3.449  1.00  0.00           H  
HETATM   64  H4  UNL     1     -14.839   0.270   3.353  1.00  0.00           H  
HETATM   65  H5  UNL     1     -12.640  -1.949   3.440  1.00  0.00           H  
HETATM   66  H6  UNL     1     -13.252  -2.375   0.362  1.00  0.00           H  
HETATM   67  H7  UNL     1     -14.822  -0.835  -2.361  1.00  0.00           H  
HETATM   68  H8  UNL     1     -13.645  -2.124  -1.804  1.00  0.00           H  
HETATM   69  H9  UNL     1     -11.923  -0.146  -1.509  1.00  0.00           H  
HETATM   70  H10 UNL     1     -13.332   0.376  -5.319  1.00  0.00           H  
HETATM   71  H11 UNL     1     -14.479   1.164  -4.236  1.00  0.00           H  
HETATM   72  H12 UNL     1     -14.238  -0.673  -4.239  1.00  0.00           H  
HETATM   73  H13 UNL     1     -11.992   2.340  -4.017  1.00  0.00           H  
HETATM   74  H14 UNL     1     -11.159   0.927  -4.767  1.00  0.00           H  
HETATM   75  H15 UNL     1     -10.539   2.259  -2.080  1.00  0.00           H  
HETATM   76  H16 UNL     1      -9.647   2.213  -3.588  1.00  0.00           H  
HETATM   77  H17 UNL     1      -9.324  -0.298  -3.411  1.00  0.00           H  
HETATM   78  H18 UNL     1     -10.655   1.400  -0.345  1.00  0.00           H  
HETATM   79  H19 UNL     1      -9.007   2.037  -0.359  1.00  0.00           H  
HETATM   80  H20 UNL     1      -9.518   0.623   0.736  1.00  0.00           H  
HETATM   81  H21 UNL     1      -8.260  -1.651  -2.123  1.00  0.00           H  
HETATM   82  H22 UNL     1      -8.999  -1.859  -0.468  1.00  0.00           H  
HETATM   83  H23 UNL     1      -6.541  -1.829  -0.474  1.00  0.00           H  
HETATM   84  H24 UNL     1      -6.553  -0.212  -1.314  1.00  0.00           H  
HETATM   85  H25 UNL     1      -7.792  -0.723   1.518  1.00  0.00           H  
HETATM   86  H26 UNL     1      -5.009   1.023  -0.465  1.00  0.00           H  
HETATM   87  H27 UNL     1      -6.493   1.867  -1.042  1.00  0.00           H  
HETATM   88  H28 UNL     1      -5.465   2.591   0.191  1.00  0.00           H  
HETATM   89  H29 UNL     1      -7.452   2.670   2.052  1.00  0.00           H  
HETATM   90  H30 UNL     1      -7.545   1.091   2.909  1.00  0.00           H  
HETATM   91  H31 UNL     1      -5.848   2.582   3.896  1.00  0.00           H  
HETATM   92  H32 UNL     1      -4.961   2.586   2.372  1.00  0.00           H  
HETATM   93  H33 UNL     1      -5.633  -0.091   3.831  1.00  0.00           H  
HETATM   94  H34 UNL     1      -1.745   1.278   2.794  1.00  0.00           H  
HETATM   95  H35 UNL     1      -3.044   1.601   1.504  1.00  0.00           H  
HETATM   96  H36 UNL     1      -3.016   2.479   3.044  1.00  0.00           H  
HETATM   97  H37 UNL     1      -2.477  -0.767   4.485  1.00  0.00           H  
HETATM   98  H38 UNL     1      -4.015  -1.502   3.997  1.00  0.00           H  
HETATM   99  H39 UNL     1      -3.221  -1.948   1.746  1.00  0.00           H  
HETATM  100  H40 UNL     1      -2.208  -2.647   3.031  1.00  0.00           H  
HETATM  101  H41 UNL     1      -0.496  -0.781   2.720  1.00  0.00           H  
HETATM  102  H42 UNL     1      -2.108  -2.210  -0.485  1.00  0.00           H  
HETATM  103  H43 UNL     1      -1.975  -0.530  -1.221  1.00  0.00           H  
HETATM  104  H44 UNL     1      -3.168  -0.847   0.038  1.00  0.00           H  
HETATM  105  H45 UNL     1       0.853   0.075   1.057  1.00  0.00           H  
HETATM  106  H46 UNL     1      -0.085   0.739  -0.391  1.00  0.00           H  
HETATM  107  H47 UNL     1      -0.031  -1.203  -1.582  1.00  0.00           H  
HETATM  108  H48 UNL     1       0.698  -2.194  -0.332  1.00  0.00           H  
HETATM  109  H49 UNL     1       2.023   0.115  -2.013  1.00  0.00           H  
HETATM  110  H50 UNL     1       2.407  -2.634   0.350  1.00  0.00           H  
HETATM  111  H51 UNL     1       4.176  -2.589   0.277  1.00  0.00           H  
HETATM  112  H52 UNL     1       3.214  -3.529  -0.935  1.00  0.00           H  
HETATM  113  H53 UNL     1       4.545  -1.374  -2.927  1.00  0.00           H  
HETATM  114  H54 UNL     1       4.023   0.199  -2.437  1.00  0.00           H  
HETATM  115  H55 UNL     1       6.181   0.280  -1.990  1.00  0.00           H  
HETATM  116  H56 UNL     1       5.276   0.420  -0.499  1.00  0.00           H  
HETATM  117  H57 UNL     1       7.185  -0.603   0.218  1.00  0.00           H  
HETATM  118  H58 UNL     1       5.850  -2.963  -2.435  1.00  0.00           H  
HETATM  119  H59 UNL     1       7.033  -4.122  -1.885  1.00  0.00           H  
HETATM  120  H60 UNL     1       5.513  -4.122  -1.017  1.00  0.00           H  
HETATM  121  H61 UNL     1       8.639  -3.717  -0.440  1.00  0.00           H  
HETATM  122  H62 UNL     1       7.477  -3.731   0.936  1.00  0.00           H  
HETATM  123  H63 UNL     1       8.176  -1.416   1.593  1.00  0.00           H  
HETATM  124  H64 UNL     1       9.512  -2.540   1.669  1.00  0.00           H  
HETATM  125  H65 UNL     1       9.222  -0.397  -0.624  1.00  0.00           H  
HETATM  126  H66 UNL     1      11.140  -3.237   0.731  1.00  0.00           H  
HETATM  127  H67 UNL     1      12.667  -2.319   0.789  1.00  0.00           H  
HETATM  128  H68 UNL     1      11.447  -1.987   2.052  1.00  0.00           H  
HETATM  129  H69 UNL     1      11.296   0.358  -1.359  1.00  0.00           H  
HETATM  130  H70 UNL     1      12.435  -0.982  -1.490  1.00  0.00           H  
HETATM  131  H71 UNL     1      12.247   1.237   0.585  1.00  0.00           H  
HETATM  132  H72 UNL     1      13.393  -0.113   0.821  1.00  0.00           H  
HETATM  133  H73 UNL     1      13.273   1.852  -1.626  1.00  0.00           H  
HETATM  134  H74 UNL     1      15.753   0.301   0.950  1.00  0.00           H  
HETATM  135  H75 UNL     1      14.940  -0.985  -0.105  1.00  0.00           H  
HETATM  136  H76 UNL     1      16.596  -0.371  -0.470  1.00  0.00           H  
HETATM  137  H77 UNL     1      16.348   0.796  -2.645  1.00  0.00           H  
HETATM  138  H78 UNL     1      15.266   2.203  -2.718  1.00  0.00           H  
HETATM  139  H79 UNL     1      17.547   2.816  -2.320  1.00  0.00           H  
HETATM  140  H80 UNL     1      16.544   3.344  -0.952  1.00  0.00           H  
HETATM  141  H81 UNL     1      18.538   0.904  -0.952  1.00  0.00           H  
HETATM  142  H82 UNL     1      17.525   3.354   2.299  1.00  0.00           H  
HETATM  143  H83 UNL     1      16.140   3.028   1.116  1.00  0.00           H  
HETATM  144  H84 UNL     1      17.491   4.137   0.686  1.00  0.00           H  
HETATM  145  H85 UNL     1      18.789   0.282   1.612  1.00  0.00           H  
HETATM  146  H86 UNL     1      20.066   1.522   1.174  1.00  0.00           H  
HETATM  147  H87 UNL     1      18.944   1.761   2.596  1.00  0.00           H  
HETATM  148  H88 UNL     1     -15.236   1.256  -1.995  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3
CONECT    3    4    4   59
CONECT    4    5   64
CONECT    5    6    7    7
CONECT    6   65
CONECT    7    8   66
CONECT    8    9   59   59
CONECT    9   10   67   68
CONECT   10   11   11   69
CONECT   11   12   13
CONECT   12   70   71   72
CONECT   13   14   73   74
CONECT   14   15   75   76
CONECT   15   16   16   77
CONECT   16   17   18
CONECT   17   78   79   80
CONECT   18   19   81   82
CONECT   19   20   83   84
CONECT   20   21   21   85
CONECT   21   22   23
CONECT   22   86   87   88
CONECT   23   24   89   90
CONECT   24   25   91   92
CONECT   25   26   26   93
CONECT   26   27   28
CONECT   27   94   95   96
CONECT   28   29   97   98
CONECT   29   30   99  100
CONECT   30   31   31  101
CONECT   31   32   33
CONECT   32  102  103  104
CONECT   33   34  105  106
CONECT   34   35  107  108
CONECT   35   36   36  109
CONECT   36   37   38
CONECT   37  110  111  112
CONECT   38   39  113  114
CONECT   39   40  115  116
CONECT   40   41   41  117
CONECT   41   42   43
CONECT   42  118  119  120
CONECT   43   44  121  122
CONECT   44   45  123  124
CONECT   45   46   46  125
CONECT   46   47   48
CONECT   47  126  127  128
CONECT   48   49  129  130
CONECT   49   50  131  132
CONECT   50   51   51  133
CONECT   51   52   53
CONECT   52  134  135  136
CONECT   53   54  137  138
CONECT   54   55  139  140
CONECT   55   56   56  141
CONECT   56   57   58
CONECT   57  142  143  144
CONECT   58  145  146  147
CONECT   59   60
CONECT   60  148
END
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SMILES for HMDB0062197 (2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol)

[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=CC(O)=CC(OC)=C1O)=C(\C)CCC=C(C)C
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INCHI for HMDB0062197 (2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol)

InChI=1S/C57H88O3/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58)43-56(60-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,58-59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Decaprenyl-6-methoxy-1,4-benzoquinolChEBI
2-Methoxy-6-all-trans-decaprenyl-1,4-benzoquinolChEBI
2-Methoxy-6-decaprenylhydroquinoneChEBI
6-all-trans-Decaprenyl-2-methoxy-1,4-benzoquinolChEBI
6-Decaprenyl-2-methoxy-1,4-benzoquinolChEBI
6-Decaprenyl-2-methoxyhydroquinoneChEBI
6-Methoxy-2-decaprenylhydroquinoneChEBI
Chemical FormulaC57H88O3
Average Molecular Weight821.328
Monoisotopic Molecular Weight820.673346694
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]-6-methoxybenzene-1,4-diol
Traditional 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]-6-methoxybenzene-1,4-diol
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=CC(O)=CC(OC)=C1O)=C(\C)CCC=C(C)C
InChI Identifier
InChI=1S/C57H88O3/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58)43-56(60-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,58-59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+
InChI KeyLIOKNOIJMJKVCG-RDSVHMIISA-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
  • Methoxyphenol
  • Anisole
  • Hydroquinone
  • Phenoxy compound
  • Phenol ether
  • Methoxybenzene
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • 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
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.00024 g/lALOGPS
LogP9.94ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP9.94ALOGPS
logP17.87ChemAxon
logS-6.5ALOGPS
pKa (Strongest Acidic)9.73ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.69 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity274.95 m³·mol⁻¹ChemAxon
Polarizability109.13 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]+308.25230932474
DeepCCS[M-H]-306.49830932474
DeepCCS[M-2H]-340.5330932474
DeepCCS[M+Na]+314.41630932474
AllCCS[M+H]+285.832859911
AllCCS[M+H-H2O]+285.332859911
AllCCS[M+NH4]+286.332859911
AllCCS[M+Na]+286.432859911
AllCCS[M-H]-261.332859911
AllCCS[M+Na-2H]-262.732859911
AllCCS[M+HCOO]-264.332859911

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, 2022.3.85 minutes32390414
Predicted by Siyang on May 30, 202248.2423 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.92 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid7447.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid1111.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid574.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid515.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid381.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid2075.9 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 Acid1808.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)141.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid4557.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1668.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2219.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1633.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid952.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate231.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA1067.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water12.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol[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=CC(O)=CC(OC)=C1O)=C(\C)CCC=C(C)C7974.7Standard polar33892256
2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol[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=CC(O)=CC(OC)=C1O)=C(\C)CCC=C(C)C5678.2Standard non polar33892256
2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol[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=CC(O)=CC(OC)=C1O)=C(\C)CCC=C(C)C5794.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol 10V, Positive-QTOFsplash10-00di-0413133290-af96a37fb7547fb7d4c12017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol 20V, Positive-QTOFsplash10-0ftf-1656569400-8085451c94782194c8842017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol 40V, Positive-QTOFsplash10-066s-2497778100-52ae7049f18a4bcf396c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol 10V, Negative-QTOFsplash10-014i-0000000090-92b5060dbe525e9cb1a12017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol 20V, Negative-QTOFsplash10-014i-0100000590-568127138a4e3feea67d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol 40V, Negative-QTOFsplash10-0umj-2200000920-fe5fa33968638c145f442017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol 10V, Positive-QTOFsplash10-0110-0010012930-88f126ba29327043a3242021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol 20V, Positive-QTOFsplash10-0pb9-0001131900-b93828de924e5d6d88dd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol 40V, Positive-QTOFsplash10-0a4i-0927456500-a84ac1ac7a4ce2d89ead2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol 10V, Negative-QTOFsplash10-014i-0000000090-dcfb4d6fe890f83f037a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol 20V, Negative-QTOFsplash10-0uy0-0900000030-b34d2a69b0e260230a902021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methoxy-6-all trans-decaprenyl-2-methoxy-1,4-benzoquinol 40V, Negative-QTOFsplash10-0uy1-0900012010-4b463c4469690088ac1e2021-09-23Wishart 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-9869
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound50986248
PDB IDNot Available
ChEBI ID64180
Food Biomarker OntologyNot Available
VMH IDM00658
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
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