Hmdb loader

Showing metabocard for 2-methyl-6-solanyl-1,4-benzoquinol (HMDB0304078)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 06:58:55 UTC
Update Date2021-09-24 06:58:55 UTC
HMDB IDHMDB0304078
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-methyl-6-solanyl-1,4-benzoquinol
Description2-methyl-6-solanyl-1,4-benzoquinol, also known as 2-methyl-6-all-trans-nonaprenylbenzene-1,4-diol or msbq, is a member of the class of compounds known as polyprenyl quinols. Polyprenyl quinols are compounds containing a polyisoprene chain attached to a quinol(hydroquinone) at the second ring position. 2-methyl-6-solanyl-1,4-benzoquinol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 2-methyl-6-solanyl-1,4-benzoquinol can be found in a number of food items such as muscadine grape, safflower, rocket salad (sspecies), and other soy product, which makes 2-methyl-6-solanyl-1,4-benzoquinol a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304078 (2-methyl-6-solanyl-1,4-benzoquinol)

 
  Mrv1652303082006172D          
 
 54 54  0  0  0  0            999 V2000
   12.7875  -12.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875  -12.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5020  -13.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2165  -12.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2165  -12.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5020  -11.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5020  -10.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5020  -14.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0731  -13.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  STY  1   1 MUL
M  SCN  1   1 HT 
M  SAL   1 15  10  11  12  13  18  20  21  22  23  24  25  26  27  28  29
M  SAL   1 15  30  31  32  33  34  35  36  37  38  39  40  41  42  43  44
M  SAL   1 10  45  46  47  48  49  50  51  52  53  54
M  SPA   1  5  10  11  12  13  18
M  SDI   1  4   14.7263  -14.1075   14.7263  -12.5400
M  SDI   1  4   17.2425  -12.5400   17.2425  -14.1075
M  SBL   1  2  54  53
M  SMT   1 8
M  END
Download

3D MOL for HMDB0304078 (2-methyl-6-solanyl-1,4-benzoquinol)

HMDB0304078
     RDKit          3D
2-methyl-6-solanyl-1,4-benzoquinol
134134  0  0  0  0  0  0  0  0999 V2000
   18.0085   -1.7714   -1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0597   -0.6363   -1.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5151    0.6153   -2.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8162   -0.7418   -1.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9210    0.4216   -1.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4472    0.8904    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5522   -0.1002    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    0.1930    2.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1288   -1.2172    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7700   -0.0910    1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7117   -0.7901    1.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170   -0.6237    1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4581    1.2958   -1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3166    1.0564    0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6237    1.1175    2.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1907   -0.6413    2.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0267    0.4805    1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6294   -1.2043    1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0742    1.3152   -0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0589    2.5413    0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6551    2.2930   -0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964    0.5295    2.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027    3.2923    1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047    3.0070    3.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4682    1.9073   -1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603    3.5983   -0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9829    1.1786    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701   -0.1821   -0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471    1.0227   -1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480    0.9561   -1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4785    2.5639   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4761    2.6677    1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7181    2.7124    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5751    1.2354    2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7887    0.2846   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1772   -0.4422    0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5915    1.0802    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7160    2.4389   -0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8855    1.4316    0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5285    1.5207   -1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7544    1.2041   -2.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2691    2.6331   -1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4868   -1.0373   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3680   -0.5692   -3.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7618   -1.4205   -3.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6540   -2.9655   -1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7754   -2.9809   -3.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4077   -1.8677   -2.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9070   -0.3888   -1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2470   -0.6811   -2.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6935   -3.1028    0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8952   -3.2973    1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0154   -1.8681    1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8568    0.1908    1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0547    2.3454    2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8256    0.9064    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6250   -2.3823   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9434   -0.6365   -0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8401   -1.6968   -1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1578   -3.7302   -0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 49129  1  0
 50130  1  0
 52131  1  0
 52132  1  0
 52133  1  0
 54134  1  0
M  END
Download

3D SDF for HMDB0304078 (2-methyl-6-solanyl-1,4-benzoquinol)

 
  Mrv1652303082006172D          
 
 54 54  0  0  0  0            999 V2000
   12.7875  -12.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875  -12.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5020  -13.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2165  -12.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2165  -12.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5020  -11.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5020  -10.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5020  -14.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0731  -13.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457  -13.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6602  -12.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3747  -13.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0891  -12.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8036  -13.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5181  -12.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2325  -13.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9470  -12.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3747  -14.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2325  -14.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457  -13.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6602  -12.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3747  -13.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0891  -12.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3747  -14.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457  -13.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6602  -12.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3747  -13.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0891  -12.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3747  -14.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457  -13.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6602  -12.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3747  -13.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0891  -12.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3747  -14.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457  -13.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6602  -12.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3747  -13.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0891  -12.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3747  -14.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457  -13.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6602  -12.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3747  -13.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0891  -12.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3747  -14.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457  -13.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6602  -12.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3747  -13.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0891  -12.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3747  -14.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457  -13.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6602  -12.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3747  -13.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0891  -12.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3747  -14.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 13  1  0  0  0  0
 10 28  1  0  0  0  0
 25 33  1  0  0  0  0
 30 38  1  0  0  0  0
 35 43  1  0  0  0  0
 40 48  1  0  0  0  0
 45 53  1  0  0  0  0
  4 50  1  0  0  0  0
 14 23  1  0  0  0  0
M  STY  1   1 MUL
M  SCN  1   1 HT 
M  SAL   1 15  10  11  12  13  18  20  21  22  23  24  25  26  27  28  29
M  SAL   1 15  30  31  32  33  34  35  36  37  38  39  40  41  42  43  44
M  SAL   1 10  45  46  47  48  49  50  51  52  53  54
M  SPA   1  5  10  11  12  13  18
M  SDI   1  4   14.7263  -14.1075   14.7263  -12.5400
M  SDI   1  4   17.2425  -12.5400   17.2425  -14.1075
M  SBL   1  2  54  53
M  SMT   1 8
M  END
> <DATABASE_ID>
HMDB0304078

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(O)=CC(C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C52H80O2/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-50-39-51(53)38-49(11)52(50)54/h20,22,24,26,28,30,32,34,36,38-39,53-54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+

> <INCHI_KEY>
SWKACZQJGXABCN-JSGWLJPKSA-N

> <FORMULA>
C52H80O2

> <MOLECULAR_WEIGHT>
737.21

> <EXACT_MASS>
736.615831816

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
98.14113329902014

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-6-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]benzene-1,4-diol

> <ALOGPS_LOGP>
9.90

> <JCHEM_LOGP>
16.885817761333332

> <ALOGPS_LOGS>
-6.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.651166206155844

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.784985083197142

> <JCHEM_PKA_STRONGEST_BASIC>
-5.89471831436514

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
249.72460000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-6-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]benzene-1,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304078 (2-methyl-6-solanyl-1,4-benzoquinol)

HMDB0304078
     RDKit          3D
2-methyl-6-solanyl-1,4-benzoquinol
134134  0  0  0  0  0  0  0  0999 V2000
   18.0085   -1.7714   -1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0597   -0.6363   -1.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5151    0.6153   -2.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8162   -0.7418   -1.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9210    0.4216   -1.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4472    0.8904    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5522   -0.1002    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    0.1930    2.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1288   -1.2172    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2573   -2.1529    0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9478   -2.3220    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1697   -1.0719   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6712    0.0860   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9593   -1.0155    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1991    0.2125    0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8449    0.1886   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8597   -0.6642    0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211   -2.1196    0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7700   -0.0910    1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7117   -0.7901    1.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0304078 (2-methyl-6-solanyl-1,4-benzoquinol)

HEADER    PROTEIN                                 08-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-MAR-20         0                                  
HETATM    1  C   UNK     0      23.870 -22.715   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.870 -24.255   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.204 -25.025   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.537 -24.255   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.537 -22.715   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.204 -21.945   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      25.204 -20.405   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      25.204 -26.565   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      22.536 -25.025   0.000  0.00  0.00           C+0
HETATM   10  C           1      27.899 -25.025   0.000  0.00  0.00           C+0
HETATM   11  C           1      29.232 -24.255   0.000  0.00  0.00           C+0
HETATM   12  C           1      30.566 -25.025   0.000  0.00  0.00           C+0
HETATM   13  C           1      31.900 -24.255   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.233 -25.025   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.567 -24.255   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.901 -25.025   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.234 -24.255   0.000  0.00  0.00           C+0
HETATM   18  C           1      30.566 -26.565   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      35.901 -26.565   0.000  0.00  0.00           C+0
HETATM   20  C           1      27.899 -25.025   0.000  0.00  0.00           C+0
HETATM   21  C           1      29.232 -24.255   0.000  0.00  0.00           C+0
HETATM   22  C           1      30.566 -25.025   0.000  0.00  0.00           C+0
HETATM   23  C           1      31.900 -24.255   0.000  0.00  0.00           C+0
HETATM   24  C           1      30.566 -26.565   0.000  0.00  0.00           C+0
HETATM   25  C           1      27.899 -25.025   0.000  0.00  0.00           C+0
HETATM   26  C           1      29.232 -24.255   0.000  0.00  0.00           C+0
HETATM   27  C           1      30.566 -25.025   0.000  0.00  0.00           C+0
HETATM   28  C           1      31.900 -24.255   0.000  0.00  0.00           C+0
HETATM   29  C           1      30.566 -26.565   0.000  0.00  0.00           C+0
HETATM   30  C           1      27.899 -25.025   0.000  0.00  0.00           C+0
HETATM   31  C           1      29.232 -24.255   0.000  0.00  0.00           C+0
HETATM   32  C           1      30.566 -25.025   0.000  0.00  0.00           C+0
HETATM   33  C           1      31.900 -24.255   0.000  0.00  0.00           C+0
HETATM   34  C           1      30.566 -26.565   0.000  0.00  0.00           C+0
HETATM   35  C           1      27.899 -25.025   0.000  0.00  0.00           C+0
HETATM   36  C           1      29.232 -24.255   0.000  0.00  0.00           C+0
HETATM   37  C           1      30.566 -25.025   0.000  0.00  0.00           C+0
HETATM   38  C           1      31.900 -24.255   0.000  0.00  0.00           C+0
HETATM   39  C           1      30.566 -26.565   0.000  0.00  0.00           C+0
HETATM   40  C           1      27.899 -25.025   0.000  0.00  0.00           C+0
HETATM   41  C           1      29.232 -24.255   0.000  0.00  0.00           C+0
HETATM   42  C           1      30.566 -25.025   0.000  0.00  0.00           C+0
HETATM   43  C           1      31.900 -24.255   0.000  0.00  0.00           C+0
HETATM   44  C           1      30.566 -26.565   0.000  0.00  0.00           C+0
HETATM   45  C           1      27.899 -25.025   0.000  0.00  0.00           C+0
HETATM   46  C           1      29.232 -24.255   0.000  0.00  0.00           C+0
HETATM   47  C           1      30.566 -25.025   0.000  0.00  0.00           C+0
HETATM   48  C           1      31.900 -24.255   0.000  0.00  0.00           C+0
HETATM   49  C           1      30.566 -26.565   0.000  0.00  0.00           C+0
HETATM   50  C           1      27.899 -25.025   0.000  0.00  0.00           C+0
HETATM   51  C           1      29.232 -24.255   0.000  0.00  0.00           C+0
HETATM   52  C           1      30.566 -25.025   0.000  0.00  0.00           C+0
HETATM   53  C           1      31.900 -24.255   0.000  0.00  0.00           C+0
HETATM   54  C           1      30.566 -26.565   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5   20                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    3                                                            
CONECT    9    2                                                            
CONECT   10   11   48                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   50                                                       
CONECT   14   15   53                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16                                                            
CONECT   18   12                                                            
CONECT   19   16                                                            
CONECT   20   21    4                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   25                                                       
CONECT   24   22                                                            
CONECT   25   26   23                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   30                                                       
CONECT   29   27                                                            
CONECT   30   31   28                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   35                                                       
CONECT   34   32                                                            
CONECT   35   36   33                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37   40                                                       
CONECT   39   37                                                            
CONECT   40   41   38                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42   45                                                       
CONECT   44   42                                                            
CONECT   45   46   43                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47   10                                                       
CONECT   49   47                                                            
CONECT   50   51   13                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52   14                                                       
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  108    0
END
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3D PDB for HMDB0304078 (2-methyl-6-solanyl-1,4-benzoquinol)

COMPND    HMDB0304078
HETATM    1  C1  UNL     1      18.009  -1.771  -1.617  1.00  0.00           C  
HETATM    2  C2  UNL     1      17.060  -0.636  -1.717  1.00  0.00           C  
HETATM    3  C3  UNL     1      17.515   0.615  -2.406  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.816  -0.742  -1.199  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.921   0.422  -1.331  1.00  0.00           C  
HETATM    6  C6  UNL     1      14.447   0.890   0.009  1.00  0.00           C  
HETATM    7  C7  UNL     1      13.552  -0.100   0.664  1.00  0.00           C  
HETATM    8  C8  UNL     1      13.093   0.193   2.067  1.00  0.00           C  
HETATM    9  C9  UNL     1      13.129  -1.217   0.110  1.00  0.00           C  
HETATM   10  C10 UNL     1      12.257  -2.153   0.795  1.00  0.00           C  
HETATM   11  C11 UNL     1      10.948  -2.322   0.070  1.00  0.00           C  
HETATM   12  C12 UNL     1      10.170  -1.072  -0.023  1.00  0.00           C  
HETATM   13  C13 UNL     1      10.671   0.086  -0.763  1.00  0.00           C  
HETATM   14  C14 UNL     1       8.959  -1.016   0.565  1.00  0.00           C  
HETATM   15  C15 UNL     1       8.199   0.213   0.476  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.845   0.189  -0.142  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.860  -0.664   0.556  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.021  -2.120   0.636  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.770  -0.091   1.118  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.712  -0.790   1.835  1.00  0.00           C  
HETATM   21  C21 UNL     1       2.317  -0.624   1.328  1.00  0.00           C  
HETATM   22  C22 UNL     1       1.898   0.780   1.306  1.00  0.00           C  
HETATM   23  C23 UNL     1       2.496   1.779   0.386  1.00  0.00           C  
HETATM   24  C24 UNL     1       0.893   1.232   2.097  1.00  0.00           C  
HETATM   25  C25 UNL     1       0.447   2.634   2.106  1.00  0.00           C  
HETATM   26  C26 UNL     1      -1.004   2.858   1.902  1.00  0.00           C  
HETATM   27  C27 UNL     1      -1.596   2.326   0.671  1.00  0.00           C  
HETATM   28  C28 UNL     1      -1.118   2.694  -0.669  1.00  0.00           C  
HETATM   29  C29 UNL     1      -2.617   1.475   0.751  1.00  0.00           C  
HETATM   30  C30 UNL     1      -3.217   0.935  -0.470  1.00  0.00           C  
HETATM   31  C31 UNL     1      -4.541   1.497  -0.846  1.00  0.00           C  
HETATM   32  C32 UNL     1      -5.631   1.390   0.114  1.00  0.00           C  
HETATM   33  C33 UNL     1      -5.585   2.027   1.452  1.00  0.00           C  
HETATM   34  C34 UNL     1      -6.758   0.710  -0.226  1.00  0.00           C  
HETATM   35  C35 UNL     1      -7.871   0.617   0.786  1.00  0.00           C  
HETATM   36  C36 UNL     1      -9.011   1.390   0.213  1.00  0.00           C  
HETATM   37  C37 UNL     1      -9.575   0.754  -1.006  1.00  0.00           C  
HETATM   38  C38 UNL     1     -10.595   1.541  -1.802  1.00  0.00           C  
HETATM   39  C39 UNL     1      -9.215  -0.421  -1.423  1.00  0.00           C  
HETATM   40  C40 UNL     1      -9.725  -1.118  -2.630  1.00  0.00           C  
HETATM   41  C41 UNL     1     -10.408  -2.394  -2.196  1.00  0.00           C  
HETATM   42  C42 UNL     1     -11.558  -2.026  -1.282  1.00  0.00           C  
HETATM   43  C43 UNL     1     -12.605  -1.194  -1.869  1.00  0.00           C  
HETATM   44  C44 UNL     1     -11.604  -2.452  -0.055  1.00  0.00           C  
HETATM   45  C45 UNL     1     -12.557  -2.262   1.022  1.00  0.00           C  
HETATM   46  C46 UNL     1     -13.731  -1.415   0.835  1.00  0.00           C  
HETATM   47  C47 UNL     1     -13.754  -0.106   1.368  1.00  0.00           C  
HETATM   48  C48 UNL     1     -14.849   0.686   1.210  1.00  0.00           C  
HETATM   49  O1  UNL     1     -14.840   1.973   1.747  1.00  0.00           O  
HETATM   50  C49 UNL     1     -15.977   0.259   0.530  1.00  0.00           C  
HETATM   51  C50 UNL     1     -15.992  -1.024  -0.009  1.00  0.00           C  
HETATM   52  C51 UNL     1     -17.213  -1.454  -0.746  1.00  0.00           C  
HETATM   53  C52 UNL     1     -14.892  -1.805   0.157  1.00  0.00           C  
HETATM   54  O2  UNL     1     -14.927  -3.088  -0.388  1.00  0.00           O  
HETATM   55  H1  UNL     1      18.160  -2.276  -2.594  1.00  0.00           H  
HETATM   56  H2  UNL     1      17.578  -2.528  -0.912  1.00  0.00           H  
HETATM   57  H3  UNL     1      18.971  -1.458  -1.148  1.00  0.00           H  
HETATM   58  H4  UNL     1      16.841   0.779  -3.255  1.00  0.00           H  
HETATM   59  H5  UNL     1      18.563   0.504  -2.737  1.00  0.00           H  
HETATM   60  H6  UNL     1      17.480   1.500  -1.740  1.00  0.00           H  
HETATM   61  H7  UNL     1      15.596  -1.659  -0.728  1.00  0.00           H  
HETATM   62  H8  UNL     1      15.458   1.296  -1.794  1.00  0.00           H  
HETATM   63  H9  UNL     1      14.015   0.178  -1.939  1.00  0.00           H  
HETATM   64  H10 UNL     1      15.317   1.056   0.681  1.00  0.00           H  
HETATM   65  H11 UNL     1      13.895   1.855  -0.057  1.00  0.00           H  
HETATM   66  H12 UNL     1      13.624   1.118   2.456  1.00  0.00           H  
HETATM   67  H13 UNL     1      13.191  -0.641   2.753  1.00  0.00           H  
HETATM   68  H14 UNL     1      12.027   0.480   1.992  1.00  0.00           H  
HETATM   69  H15 UNL     1      13.413  -1.471  -0.924  1.00  0.00           H  
HETATM   70  H16 UNL     1      12.742  -3.180   0.768  1.00  0.00           H  
HETATM   71  H17 UNL     1      11.992  -1.899   1.844  1.00  0.00           H  
HETATM   72  H18 UNL     1      10.329  -3.139   0.510  1.00  0.00           H  
HETATM   73  H19 UNL     1      11.131  -2.634  -1.005  1.00  0.00           H  
HETATM   74  H20 UNL     1      10.988   0.913  -0.119  1.00  0.00           H  
HETATM   75  H21 UNL     1       9.913   0.502  -1.481  1.00  0.00           H  
HETATM   76  H22 UNL     1      11.513  -0.215  -1.413  1.00  0.00           H  
HETATM   77  H23 UNL     1       8.620  -1.890   1.076  1.00  0.00           H  
HETATM   78  H24 UNL     1       8.783   1.080   0.080  1.00  0.00           H  
HETATM   79  H25 UNL     1       8.014   0.541   1.563  1.00  0.00           H  
HETATM   80  H26 UNL     1       6.893  -0.110  -1.240  1.00  0.00           H  
HETATM   81  H27 UNL     1       6.512   1.265  -0.211  1.00  0.00           H  
HETATM   82  H28 UNL     1       6.398  -2.521   1.579  1.00  0.00           H  
HETATM   83  H29 UNL     1       5.014  -2.565   0.419  1.00  0.00           H  
HETATM   84  H30 UNL     1       6.669  -2.501  -0.182  1.00  0.00           H  
HETATM   85  H31 UNL     1       4.783   1.009   1.001  1.00  0.00           H  
HETATM   86  H32 UNL     1       3.959  -1.865   2.032  1.00  0.00           H  
HETATM   87  H33 UNL     1       3.700  -0.352   2.888  1.00  0.00           H  
HETATM   88  H34 UNL     1       1.629  -1.204   1.980  1.00  0.00           H  
HETATM   89  H35 UNL     1       2.192  -1.081   0.309  1.00  0.00           H  
HETATM   90  H36 UNL     1       3.074   1.315  -0.449  1.00  0.00           H  
HETATM   91  H37 UNL     1       3.059   2.541   0.925  1.00  0.00           H  
HETATM   92  H38 UNL     1       1.655   2.293  -0.153  1.00  0.00           H  
HETATM   93  H39 UNL     1       0.396   0.529   2.749  1.00  0.00           H  
HETATM   94  H40 UNL     1       1.003   3.292   1.396  1.00  0.00           H  
HETATM   95  H41 UNL     1       0.705   3.007   3.154  1.00  0.00           H  
HETATM   96  H42 UNL     1      -1.581   2.477   2.801  1.00  0.00           H  
HETATM   97  H43 UNL     1      -1.164   3.982   1.944  1.00  0.00           H  
HETATM   98  H44 UNL     1      -1.941   2.962  -1.376  1.00  0.00           H  
HETATM   99  H45 UNL     1      -0.468   1.907  -1.113  1.00  0.00           H  
HETATM  100  H46 UNL     1      -0.460   3.598  -0.572  1.00  0.00           H  
HETATM  101  H47 UNL     1      -2.983   1.179   1.730  1.00  0.00           H  
HETATM  102  H48 UNL     1      -3.370  -0.182  -0.365  1.00  0.00           H  
HETATM  103  H49 UNL     1      -2.547   1.023  -1.359  1.00  0.00           H  
HETATM  104  H50 UNL     1      -4.848   0.956  -1.794  1.00  0.00           H  
HETATM  105  H51 UNL     1      -4.478   2.564  -1.183  1.00  0.00           H  
HETATM  106  H52 UNL     1      -6.476   2.668   1.629  1.00  0.00           H  
HETATM  107  H53 UNL     1      -4.718   2.712   1.566  1.00  0.00           H  
HETATM  108  H54 UNL     1      -5.575   1.235   2.218  1.00  0.00           H  
HETATM  109  H55 UNL     1      -6.789   0.285  -1.207  1.00  0.00           H  
HETATM  110  H56 UNL     1      -8.177  -0.442   0.978  1.00  0.00           H  
HETATM  111  H57 UNL     1      -7.592   1.080   1.754  1.00  0.00           H  
HETATM  112  H58 UNL     1      -8.716   2.439  -0.053  1.00  0.00           H  
HETATM  113  H59 UNL     1      -9.886   1.432   0.940  1.00  0.00           H  
HETATM  114  H60 UNL     1     -11.528   1.521  -1.216  1.00  0.00           H  
HETATM  115  H61 UNL     1     -10.754   1.204  -2.802  1.00  0.00           H  
HETATM  116  H62 UNL     1     -10.269   2.633  -1.757  1.00  0.00           H  
HETATM  117  H63 UNL     1      -8.487  -1.037  -0.846  1.00  0.00           H  
HETATM  118  H64 UNL     1     -10.368  -0.569  -3.290  1.00  0.00           H  
HETATM  119  H65 UNL     1      -8.762  -1.421  -3.188  1.00  0.00           H  
HETATM  120  H66 UNL     1      -9.654  -2.965  -1.623  1.00  0.00           H  
HETATM  121  H67 UNL     1     -10.775  -2.981  -3.068  1.00  0.00           H  
HETATM  122  H68 UNL     1     -13.408  -1.868  -2.245  1.00  0.00           H  
HETATM  123  H69 UNL     1     -12.907  -0.389  -1.219  1.00  0.00           H  
HETATM  124  H70 UNL     1     -12.247  -0.681  -2.806  1.00  0.00           H  
HETATM  125  H71 UNL     1     -10.693  -3.103   0.204  1.00  0.00           H  
HETATM  126  H72 UNL     1     -12.895  -3.297   1.368  1.00  0.00           H  
HETATM  127  H73 UNL     1     -12.015  -1.868   1.944  1.00  0.00           H  
HETATM  128  H74 UNL     1     -12.857   0.191   1.895  1.00  0.00           H  
HETATM  129  H75 UNL     1     -14.055   2.345   2.251  1.00  0.00           H  
HETATM  130  H76 UNL     1     -16.826   0.906   0.420  1.00  0.00           H  
HETATM  131  H77 UNL     1     -17.625  -2.382  -0.353  1.00  0.00           H  
HETATM  132  H78 UNL     1     -17.943  -0.636  -0.831  1.00  0.00           H  
HETATM  133  H79 UNL     1     -16.840  -1.697  -1.784  1.00  0.00           H  
HETATM  134  H80 UNL     1     -14.158  -3.730  -0.308  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3    4    4
CONECT    3   58   59   60
CONECT    4    5   61
CONECT    5    6   62   63
CONECT    6    7   64   65
CONECT    7    8    9    9
CONECT    8   66   67   68
CONECT    9   10   69
CONECT   10   11   70   71
CONECT   11   12   72   73
CONECT   12   13   14   14
CONECT   13   74   75   76
CONECT   14   15   77
CONECT   15   16   78   79
CONECT   16   17   80   81
CONECT   17   18   19   19
CONECT   18   82   83   84
CONECT   19   20   85
CONECT   20   21   86   87
CONECT   21   22   88   89
CONECT   22   23   24   24
CONECT   23   90   91   92
CONECT   24   25   93
CONECT   25   26   94   95
CONECT   26   27   96   97
CONECT   27   28   29   29
CONECT   28   98   99  100
CONECT   29   30  101
CONECT   30   31  102  103
CONECT   31   32  104  105
CONECT   32   33   34   34
CONECT   33  106  107  108
CONECT   34   35  109
CONECT   35   36  110  111
CONECT   36   37  112  113
CONECT   37   38   39   39
CONECT   38  114  115  116
CONECT   39   40  117
CONECT   40   41  118  119
CONECT   41   42  120  121
CONECT   42   43   44   44
CONECT   43  122  123  124
CONECT   44   45  125
CONECT   45   46  126  127
CONECT   46   47   47   53
CONECT   47   48  128
CONECT   48   49   50   50
CONECT   49  129
CONECT   50   51  130
CONECT   51   52   53   53
CONECT   52  131  132  133
CONECT   53   54
CONECT   54  134
END
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SMILES for HMDB0304078 (2-methyl-6-solanyl-1,4-benzoquinol)

CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(O)=CC(C)=C1O
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INCHI for HMDB0304078 (2-methyl-6-solanyl-1,4-benzoquinol)

InChI=1S/C52H80O2/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-50-39-51(53)38-49(11)52(50)54/h20,22,24,26,28,30,32,34,36,38-39,53-54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Methyl-6-all-trans-nonaprenylbenzene-1,4-diolChEBI
2-Methyl-6-solanyl-1,4-benzoquinoneChEBI
MSBQChEBI
2-Methyl-6-nonaprenyl-benzene-1,4-diolKegg
2-Methyl-6-solanesylbenzene-1,4-diolKegg
Chemical FormulaC52H80O2
Average Molecular Weight737.21
Monoisotopic Molecular Weight736.615831816
IUPAC Name2-methyl-6-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]benzene-1,4-diol
Traditional Name2-methyl-6-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]benzene-1,4-diol
CAS Registry NumberNot Available
SMILES
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(O)=CC(C)=C1O
InChI Identifier
InChI=1S/C52H80O2/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-50-39-51(53)38-49(11)52(50)54/h20,22,24,26,28,30,32,34,36,38-39,53-54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+
InChI KeySWKACZQJGXABCN-JSGWLJPKSA-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
  • Polyprenylbenzoquinol
  • Polyprenylphenol
  • O-cresol
  • M-cresol
  • Hydroquinone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Toluene
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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 SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP9.9ALOGPS
logP16.89ChemAxon
logS-6.5ALOGPS
pKa (Strongest Acidic)9.78ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity249.72 m³·mol⁻¹ChemAxon
Polarizability98.14 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
AllCCS[M+H]+279.67832859911
AllCCS[M+H-H2O]+279.04932859911
AllCCS[M+Na]+280.40832859911
AllCCS[M+NH4]+280.24732859911
AllCCS[M-H]-271.6732859911
AllCCS[M+Na-2H]-273.85732859911
AllCCS[M+HCOO]-276.33132859911
DeepCCS[M+H]+277.29530932474
DeepCCS[M-H]-275.29530932474
DeepCCS[M-2H]-308.56530932474
DeepCCS[M+Na]+283.03530932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202246.2792 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.07 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid6773.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid1157.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid546.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid558.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid380.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1948.4 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 Acid1724.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)132.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid4243.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1576.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2272.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1575.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid879.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate245.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA975.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water11.7 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-methyl-6-solanyl-1,4-benzoquinol GC-MS (TMS_1_2) - 70eV, PositiveNot Available2022-08-08Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)Not Available2022-08-06Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyl-6-solanyl-1,4-benzoquinol 10V, Positive-QTOFsplash10-000i-0422243900-46a42653fa41229745fb2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyl-6-solanyl-1,4-benzoquinol 20V, Positive-QTOFsplash10-002k-1637592100-a52e545156bba67746952019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyl-6-solanyl-1,4-benzoquinol 40V, Positive-QTOFsplash10-052b-2484592100-94bc4e4983c06c67d5fe2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyl-6-solanyl-1,4-benzoquinol 10V, Negative-QTOFsplash10-000i-0000000900-a057332f4188222054242019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyl-6-solanyl-1,4-benzoquinol 20V, Negative-QTOFsplash10-000i-0000001900-4670ab56a955308e88bd2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyl-6-solanyl-1,4-benzoquinol 40V, Negative-QTOFsplash10-014i-2400013900-4e9c2706bd0dbe6497932019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyl-6-solanyl-1,4-benzoquinol 10V, Positive-QTOFsplash10-000i-2500059600-dc5b3e856aa6fcb9608d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyl-6-solanyl-1,4-benzoquinol 20V, Positive-QTOFsplash10-000i-0900113000-ca25fa420763656fb9ca2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyl-6-solanyl-1,4-benzoquinol 40V, Positive-QTOFsplash10-000i-0900111000-94ba36db384f910f94262021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyl-6-solanyl-1,4-benzoquinol 10V, Negative-QTOFsplash10-000i-0100000900-a077340b7c31663a68692021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyl-6-solanyl-1,4-benzoquinol 20V, Negative-QTOFsplash10-000i-0900000100-b9ab7db2b987509dc6202021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyl-6-solanyl-1,4-benzoquinol 40V, Negative-QTOFsplash10-0fri-1900022100-859140275518f45006332021-10-21Wishart 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 IDFDB030347
KNApSAcK IDNot Available
Chemspider ID29368542
KEGG Compound IDC17570
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID75402
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available