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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 08:12:33 UTC

Update Date

2021-09-24 08:12:33 UTC

HMDB ID

HMDB0304230

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-methoxy-3-methyl-2-all-trans-hexaprenyl-1,4-benzoquinol

Description

6-methoxy-3-methyl-2-all-trans-hexaprenyl-1,4-benzoquinol, also known as 2-hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol or 5-methoxy-2-methyl-3-hexaprenylhydroquinone, is a member of the class of compounds known as 2-polyprenyl-6-methoxyphenols. 2-polyprenyl-6-methoxyphenols are compounds containing a polyisoprene chain attached at the 2-position of a 6-methoxyphenol group. 6-methoxy-3-methyl-2-all-trans-hexaprenyl-1,4-benzoquinol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 6-methoxy-3-methyl-2-all-trans-hexaprenyl-1,4-benzoquinol can be found in a number of food items such as sweet basil, soursop, pineapple, and ohelo berry, which makes 6-methoxy-3-methyl-2-all-trans-hexaprenyl-1,4-benzoquinol a potential biomarker for the consumption of these food products. 6-methoxy-3-methyl-2-all-trans-hexaprenyl-1,4-benzoquinol may be a unique E.coli metabolite.

Structure

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


  Mrv1533006031519082D          

 46 46  0  0  0  0            999 V2000
   -6.4302   11.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
  2 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END

HMDB0304230
     RDKit          3D
6-methoxy-3-methyl-2-all-trans-hexaprenyl-1,4-benzoquinol
 99 99  0  0  0  0  0  0  0  0999 V2000
   11.4369    1.1942    4.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5490    0.3404    3.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8664   -0.0041    2.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0079    0.4782    2.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3430    0.1609    0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4857    0.6338    0.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5021   -0.6855    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8758   -1.0017   -1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3556   -1.1837    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4704   -2.0967   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7140   -1.3902   -1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658   -1.4229   -1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1641    0.7972   -0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995    1.5581   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392    2.8122    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484    1.1302    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536    2.1988   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4843    1.7623    0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4599    1.3939   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1811    1.4284   -1.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8337    0.9679    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0870   -0.4493   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3433   -1.0823    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4122   -0.5524    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6136    0.8806    0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5929   -1.4616    0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7805   -1.0533    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9166   -1.9514    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0419   -1.4250    0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.1600    0.0452    1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0561   -0.8394    1.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9101   -1.3236    2.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5687    2.1709    4.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0363    1.3901    5.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33 87  1  0
 34 88  1  0
 34 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  0
 38 93  1  0
 38 94  1  0
 38 95  1  0
 39 96  1  0
 39 97  1  0
 39 98  1  0
 41 99  1  0
M  END


  Mrv1533006031519082D          

 46 46  0  0  0  0            999 V2000
   -6.4302   11.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
  2 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304230

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H58O3/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(39)27-37(41-9)38(35)40/h15,17,19,21,23,25,27,39-40H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+

> <INCHI_KEY>
ATQQULXELMEJIX-NSUIJKAQSA-N

> <FORMULA>
C38H58O3

> <MOLECULAR_WEIGHT>
562.879

> <EXACT_MASS>
562.438595728

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
71.47562220525555

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-methoxy-2-methylbenzene-1,4-diol

> <ALOGPS_LOGP>
8.69

> <JCHEM_LOGP>
11.749003670666669

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.81046497968714

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.981505043321016

> <JCHEM_PKA_STRONGEST_BASIC>
-4.894733108420975

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
184.78000000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.44e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-methoxy-2-methylbenzene-1,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304230
     RDKit          3D
6-methoxy-3-methyl-2-all-trans-hexaprenyl-1,4-benzoquinol
 99 99  0  0  0  0  0  0  0  0999 V2000
   11.4369    1.1942    4.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5490    0.3404    3.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8664   -0.0041    2.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0079    0.4782    2.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3430    0.1609    0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4857    0.6338    0.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5021   -0.6855    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8758   -1.0017   -1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3556   -1.1837    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4704   -2.0967   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7140   -1.3902   -1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658   -1.4229   -1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6653   -2.2545   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7723   -0.6871   -2.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8104    0.3959   -2.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785    0.0849   -1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152    0.1578   -2.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    0.5700   -3.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889   -0.1223   -1.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507    1.0823   -1.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641    0.7972   -0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995    1.5581   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392    2.8122    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484    1.1302    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536    2.1988   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4843    1.7623    0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4599    1.3939   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1811    1.4284   -1.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8337    0.9679    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0870   -0.4493   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3433   -1.0823    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4122   -0.5524    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6136    0.8806    0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5929   -1.4616    0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7805   -1.0533    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9166   -1.9514    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0419   -1.4250    0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2135   -2.2843    1.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1600    0.0452    1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0561   -0.8394    1.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9101   -1.3236    2.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4339    0.7220    4.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5687    2.1709    4.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0363    1.3901    5.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6654    1.1367    2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0875    1.2395    0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4336   -1.9321   -1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6016   -0.1134   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9812   -1.1165   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0929   -2.8798   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7981   -2.6661    0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3120   -0.7984   -1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9273   -1.8870    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1224   -3.2790   -0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5820   -2.2801   -0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3661   -1.4563   -3.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6027   -0.2242   -3.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6115    0.8898   -3.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3770    1.2062   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5539   -0.1962   -0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648    1.6183   -3.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1102   -0.1563   -4.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519    0.4857   -3.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895   -0.9942   -1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630   -0.3629   -0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6665    1.9309   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208    1.3606   -2.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070   -0.1238   -1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8187    2.6114    0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    3.5268   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106    3.2892    1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399    1.0238    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197    0.1718   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8491    3.1847    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136    2.2252   -1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6565    1.7476    1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3225    0.7442   -1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0521    1.0363   -2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702    2.4690   -2.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5191    1.7027   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6897    1.0536    1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9471   -0.4817   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2017   -1.1044    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3881   -2.1981    0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6088    1.0088    1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8983    1.3305    1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7822    1.4844    0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8117   -1.3437    2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3493   -2.5129    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0416   -0.0059    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4727   -1.1670   -0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8122   -3.0096    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0949   -1.9518    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9848   -3.3491    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4433   -2.1687    2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4381    0.4368    1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1696    0.3004    1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9815    0.5451    0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6684   -1.0852    3.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 37 39  1  0
  9 40  2  0
 40 41  1  0
 40  3  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  6 46  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 13 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 23 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
 26 76  1  0
 28 77  1  0
 28 78  1  0
 28 79  1  0
 29 80  1  0
 29 81  1  0
 30 82  1  0
 30 83  1  0
 31 84  1  0
 33 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  0
 34 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  0
 38 93  1  0
 38 94  1  0
 38 95  1  0
 39 96  1  0
 39 97  1  0
 39 98  1  0
 41 99  1  0
M  END

HEADER    PROTEIN                                 03-JUN-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-15         0                                  
HETATM    1  H   UNK     0     -12.003  22.330   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0     -10.669  23.100   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336  22.330   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336  20.790   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002  20.020   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  20.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  18.480   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0      -9.336  17.710   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0      -6.668  17.710   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668  16.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  16.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      -6.668  13.090   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      -4.001   8.470   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0      -1.334   3.850   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -10.669  24.640   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.336  25.410   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -12.003  25.410   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -12.003  26.950   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -13.337  27.720   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -13.337  29.260   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -14.670  30.030   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -12.003  30.030   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   39                                                  
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   37                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   28   38                                                  
CONECT   38   37                                                            
CONECT   39    2   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   92    0
END

COMPND    HMDB0304230
HETATM    1  C1  UNL     1      11.437   1.194   4.653  1.00  0.00           C  
HETATM    2  O1  UNL     1      10.549   0.340   3.965  1.00  0.00           O  
HETATM    3  C2  UNL     1      10.866  -0.004   2.646  1.00  0.00           C  
HETATM    4  C3  UNL     1      12.008   0.478   2.045  1.00  0.00           C  
HETATM    5  C4  UNL     1      12.343   0.161   0.765  1.00  0.00           C  
HETATM    6  O2  UNL     1      13.486   0.634   0.137  1.00  0.00           O  
HETATM    7  C5  UNL     1      11.502  -0.686   0.027  1.00  0.00           C  
HETATM    8  C6  UNL     1      11.876  -1.002  -1.354  1.00  0.00           C  
HETATM    9  C7  UNL     1      10.356  -1.184   0.598  1.00  0.00           C  
HETATM   10  C8  UNL     1       9.470  -2.097  -0.163  1.00  0.00           C  
HETATM   11  C9  UNL     1       8.714  -1.390  -1.200  1.00  0.00           C  
HETATM   12  C10 UNL     1       7.366  -1.423  -1.327  1.00  0.00           C  
HETATM   13  C11 UNL     1       6.665  -2.254  -0.310  1.00  0.00           C  
HETATM   14  C12 UNL     1       6.772  -0.687  -2.423  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.810   0.396  -2.157  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.578   0.085  -1.445  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.415   0.158  -2.077  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.471   0.570  -3.519  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.089  -0.122  -1.471  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.151   1.082  -1.586  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.164   0.797  -0.999  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.800   1.558  -0.116  1.00  0.00           C  
HETATM   23  C21 UNL     1      -0.139   2.812   0.326  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.148   1.130   0.423  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.154   2.199  -0.004  1.00  0.00           C  
HETATM   26  C24 UNL     1      -4.484   1.762   0.528  1.00  0.00           C  
HETATM   27  C25 UNL     1      -5.460   1.394  -0.279  1.00  0.00           C  
HETATM   28  C26 UNL     1      -5.181   1.428  -1.741  1.00  0.00           C  
HETATM   29  C27 UNL     1      -6.834   0.968   0.249  1.00  0.00           C  
HETATM   30  C28 UNL     1      -7.087  -0.449  -0.139  1.00  0.00           C  
HETATM   31  C29 UNL     1      -8.343  -1.082   0.212  1.00  0.00           C  
HETATM   32  C30 UNL     1      -9.412  -0.552   0.690  1.00  0.00           C  
HETATM   33  C31 UNL     1      -9.614   0.881   0.996  1.00  0.00           C  
HETATM   34  C32 UNL     1     -10.593  -1.462   0.983  1.00  0.00           C  
HETATM   35  C33 UNL     1     -11.781  -1.053   0.152  1.00  0.00           C  
HETATM   36  C34 UNL     1     -12.917  -1.951   0.479  1.00  0.00           C  
HETATM   37  C35 UNL     1     -14.042  -1.425   0.927  1.00  0.00           C  
HETATM   38  C36 UNL     1     -15.214  -2.284   1.272  1.00  0.00           C  
HETATM   39  C37 UNL     1     -14.160   0.045   1.089  1.00  0.00           C  
HETATM   40  C38 UNL     1      10.056  -0.839   1.887  1.00  0.00           C  
HETATM   41  O3  UNL     1       8.910  -1.324   2.491  1.00  0.00           O  
HETATM   42  H1  UNL     1      12.434   0.722   4.785  1.00  0.00           H  
HETATM   43  H2  UNL     1      11.569   2.171   4.184  1.00  0.00           H  
HETATM   44  H3  UNL     1      11.036   1.390   5.689  1.00  0.00           H  
HETATM   45  H4  UNL     1      12.665   1.137   2.617  1.00  0.00           H  
HETATM   46  H5  UNL     1      14.088   1.240   0.655  1.00  0.00           H  
HETATM   47  H6  UNL     1      11.434  -1.932  -1.703  1.00  0.00           H  
HETATM   48  H7  UNL     1      11.602  -0.113  -1.970  1.00  0.00           H  
HETATM   49  H8  UNL     1      12.981  -1.116  -1.439  1.00  0.00           H  
HETATM   50  H9  UNL     1      10.093  -2.880  -0.628  1.00  0.00           H  
HETATM   51  H10 UNL     1       8.798  -2.666   0.538  1.00  0.00           H  
HETATM   52  H11 UNL     1       9.312  -0.798  -1.909  1.00  0.00           H  
HETATM   53  H12 UNL     1       6.927  -1.887   0.699  1.00  0.00           H  
HETATM   54  H13 UNL     1       7.122  -3.279  -0.398  1.00  0.00           H  
HETATM   55  H14 UNL     1       5.582  -2.280  -0.397  1.00  0.00           H  
HETATM   56  H15 UNL     1       6.366  -1.456  -3.157  1.00  0.00           H  
HETATM   57  H16 UNL     1       7.603  -0.224  -3.044  1.00  0.00           H  
HETATM   58  H17 UNL     1       5.611   0.890  -3.160  1.00  0.00           H  
HETATM   59  H18 UNL     1       6.377   1.206  -1.605  1.00  0.00           H  
HETATM   60  H19 UNL     1       4.554  -0.196  -0.408  1.00  0.00           H  
HETATM   61  H20 UNL     1       3.765   1.618  -3.625  1.00  0.00           H  
HETATM   62  H21 UNL     1       4.110  -0.156  -4.033  1.00  0.00           H  
HETATM   63  H22 UNL     1       2.452   0.486  -3.977  1.00  0.00           H  
HETATM   64  H23 UNL     1       1.590  -0.994  -1.957  1.00  0.00           H  
HETATM   65  H24 UNL     1       2.163  -0.363  -0.402  1.00  0.00           H  
HETATM   66  H25 UNL     1       1.667   1.931  -1.105  1.00  0.00           H  
HETATM   67  H26 UNL     1       1.021   1.361  -2.650  1.00  0.00           H  
HETATM   68  H27 UNL     1      -0.707  -0.124  -1.291  1.00  0.00           H  
HETATM   69  H28 UNL     1       0.819   2.611   0.851  1.00  0.00           H  
HETATM   70  H29 UNL     1       0.003   3.527  -0.529  1.00  0.00           H  
HETATM   71  H30 UNL     1      -0.811   3.289   1.099  1.00  0.00           H  
HETATM   72  H31 UNL     1      -2.140   1.024   1.513  1.00  0.00           H  
HETATM   73  H32 UNL     1      -2.420   0.172  -0.015  1.00  0.00           H  
HETATM   74  H33 UNL     1      -2.849   3.185   0.384  1.00  0.00           H  
HETATM   75  H34 UNL     1      -3.214   2.225  -1.095  1.00  0.00           H  
HETATM   76  H35 UNL     1      -4.656   1.748   1.592  1.00  0.00           H  
HETATM   77  H36 UNL     1      -4.323   0.744  -1.954  1.00  0.00           H  
HETATM   78  H37 UNL     1      -6.052   1.036  -2.285  1.00  0.00           H  
HETATM   79  H38 UNL     1      -4.970   2.469  -2.092  1.00  0.00           H  
HETATM   80  H39 UNL     1      -7.519   1.703  -0.164  1.00  0.00           H  
HETATM   81  H40 UNL     1      -6.690   1.054   1.364  1.00  0.00           H  
HETATM   82  H41 UNL     1      -6.947  -0.482  -1.283  1.00  0.00           H  
HETATM   83  H42 UNL     1      -6.202  -1.104   0.216  1.00  0.00           H  
HETATM   84  H43 UNL     1      -8.388  -2.198   0.043  1.00  0.00           H  
HETATM   85  H44 UNL     1     -10.609   1.009   1.525  1.00  0.00           H  
HETATM   86  H45 UNL     1      -8.898   1.330   1.688  1.00  0.00           H  
HETATM   87  H46 UNL     1      -9.782   1.484   0.059  1.00  0.00           H  
HETATM   88  H47 UNL     1     -10.812  -1.344   2.060  1.00  0.00           H  
HETATM   89  H48 UNL     1     -10.349  -2.513   0.801  1.00  0.00           H  
HETATM   90  H49 UNL     1     -12.042  -0.006   0.376  1.00  0.00           H  
HETATM   91  H50 UNL     1     -11.473  -1.167  -0.927  1.00  0.00           H  
HETATM   92  H51 UNL     1     -12.812  -3.010   0.348  1.00  0.00           H  
HETATM   93  H52 UNL     1     -16.095  -1.952   0.650  1.00  0.00           H  
HETATM   94  H53 UNL     1     -14.985  -3.349   1.049  1.00  0.00           H  
HETATM   95  H54 UNL     1     -15.443  -2.169   2.347  1.00  0.00           H  
HETATM   96  H55 UNL     1     -13.438   0.437   1.836  1.00  0.00           H  
HETATM   97  H56 UNL     1     -15.170   0.300   1.427  1.00  0.00           H  
HETATM   98  H57 UNL     1     -13.982   0.545   0.111  1.00  0.00           H  
HETATM   99  H58 UNL     1       8.668  -1.085   3.431  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3
CONECT    3    4    4   40
CONECT    4    5   45
CONECT    5    6    7    7
CONECT    6   46
CONECT    7    8    9
CONECT    8   47   48   49
CONECT    9   10   40   40
CONECT   10   11   50   51
CONECT   11   12   12   52
CONECT   12   13   14
CONECT   13   53   54   55
CONECT   14   15   56   57
CONECT   15   16   58   59
CONECT   16   17   17   60
CONECT   17   18   19
CONECT   18   61   62   63
CONECT   19   20   64   65
CONECT   20   21   66   67
CONECT   21   22   22   68
CONECT   22   23   24
CONECT   23   69   70   71
CONECT   24   25   72   73
CONECT   25   26   74   75
CONECT   26   27   27   76
CONECT   27   28   29
CONECT   28   77   78   79
CONECT   29   30   80   81
CONECT   30   31   82   83
CONECT   31   32   32   84
CONECT   32   33   34
CONECT   33   85   86   87
CONECT   34   35   88   89
CONECT   35   36   90   91
CONECT   36   37   37   92
CONECT   37   38   39
CONECT   38   93   94   95
CONECT   39   96   97   98
CONECT   40   41
CONECT   41   99
END

HMDB0304230
     RDKit          3D
6-methoxy-3-methyl-2-all-trans-hexaprenyl-1,4-benzoquinol
 99 99  0  0  0  0  0  0  0  0999 V2000
   11.4369    1.1942    4.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5490    0.3404    3.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8664   -0.0041    2.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0079    0.4782    2.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3430    0.1609    0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4857    0.6338    0.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5021   -0.6855    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8758   -1.0017   -1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3556   -1.1837    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol	ChEBI
3-Hexaprenyl-2-methyl-5-methoxy-1,4-benzoquinol	ChEBI
5-Methoxy-2-methyl-3-hexaprenylhydroquinone	ChEBI
5-Methoxy-2-methyl-3-hexaprenylquinol	ChEBI
6-Methoxy-3-methyl-2-all-trans-hexaprenyl-1,4-benzoquinol	ChEBI
6-Methoxy-3-methyl-2-hexaprenylhydroquinone	ChEBI
6-Methoxy-3-methyl-2-hexaprenylquinol	ChEBI

Chemical Formula

C₃₈H₅₈O₃

Average Molecular Weight

562.879

Monoisotopic Molecular Weight

562.438595728

IUPAC Name

3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-methoxy-2-methylbenzene-1,4-diol

Traditional Name

3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-methoxy-2-methylbenzene-1,4-diol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C38H58O3/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(39)27-37(41-9)38(35)40/h15,17,19,21,23,25,27,39-40H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+

InChI Key

ATQQULXELMEJIX-NSUIJKAQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-polyprenyl-6-methoxyphenols. 2-Polyprenyl-6-methoxyphenols are compounds containing a polyisoprene chain attached at the 2-position of a 6-methoxyphenol group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenylphenols

Direct Parent

2-polyprenyl-6-methoxyphenols

Alternative Parents

Substituents

2-polyprenyl-6-methoxyphenol
Polyprenylbenzoquinol
Sesterterpenoid
Prenylbenzoquinol
Methoxyphenol
Anisole
Hydroquinone
M-cresol
Phenoxy compound
O-cresol
Phenol ether
Methoxybenzene
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Toluene
Monocyclic benzene moiety
Benzenoid
Ether
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

polyprenylhydroquinone (CHEBI:61473 )
2-methoxy-3-methyl-6-all-trans-polyprenylhydroquinone (CHEBI:61473 )

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	8.69	ALOGPS
logP	11.75	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	9.98	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	184.78 m³·mol⁻¹	ChemAxon
Polarizability	71.48 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	245.623	32859911
AllCCS	[M+H-H2O]+	244.163	32859911
AllCCS	[M+Na]+	247.352	32859911
AllCCS	[M+NH4]+	246.967	32859911
AllCCS	[M-H]-	228.858	32859911
AllCCS	[M+Na-2H]-	231.889	32859911
AllCCS	[M+HCOO]-	235.37	32859911
DeepCCS	[M+H]+	255.429	30932474
DeepCCS	[M-H]-	253.604	30932474
DeepCCS	[M-2H]-	286.942	30932474
DeepCCS	[M+Na]+	261.045	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-methoxy-3-methyl-2-all-trans-hexaprenyl-1,4-benzoquinol 10V, Positive-QTOF	splash10-03di-0223090000-f1d6a4aea9e7eb4b0102	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-methoxy-3-methyl-2-all-trans-hexaprenyl-1,4-benzoquinol 20V, Positive-QTOF	splash10-00mn-1569330000-c7f577f33e28c71856c9	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-methoxy-3-methyl-2-all-trans-hexaprenyl-1,4-benzoquinol 40V, Positive-QTOF	splash10-052b-1279410000-ae2a0e05010df8bae065	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-methoxy-3-methyl-2-all-trans-hexaprenyl-1,4-benzoquinol 10V, Negative-QTOF	splash10-03di-0000090000-1d878154c6f0338fc482	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-methoxy-3-methyl-2-all-trans-hexaprenyl-1,4-benzoquinol 20V, Negative-QTOF	splash10-03di-0000190000-9ec70830296fe8969198	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-methoxy-3-methyl-2-all-trans-hexaprenyl-1,4-benzoquinol 40V, Negative-QTOF	splash10-0002-1300590000-ecf1341126aa6bea52a8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-methoxy-3-methyl-2-all-trans-hexaprenyl-1,4-benzoquinol 10V, Positive-QTOF	splash10-03fr-1011970000-ca033b10a6cdcb840482	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-methoxy-3-methyl-2-all-trans-hexaprenyl-1,4-benzoquinol 20V, Positive-QTOF	splash10-0019-1126910000-8634c8ee8119be149f3c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-methoxy-3-methyl-2-all-trans-hexaprenyl-1,4-benzoquinol 40V, Positive-QTOF	splash10-0aor-1429600000-db4d2ac4b88dd2bdde34	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-methoxy-3-methyl-2-all-trans-hexaprenyl-1,4-benzoquinol 10V, Negative-QTOF	splash10-03di-0000090000-6c36ab6df8a22af88fcb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-methoxy-3-methyl-2-all-trans-hexaprenyl-1,4-benzoquinol 20V, Negative-QTOF	splash10-0r00-0622290000-1b39bed80e1ca65eebda	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-methoxy-3-methyl-2-all-trans-hexaprenyl-1,4-benzoquinol 40V, Negative-QTOF	splash10-0r0a-0944420000-ef72b60a05affa575d2b	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030601

KNApSAcK ID

Not Available

Chemspider ID

26332238

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25244096

PDB ID

Not Available

ChEBI ID

61473

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 6-methoxy-3-methyl-2-all-trans-hexaprenyl-1,4-benzoquinol (HMDB0304230)

MOL for HMDB0304230 (6-methoxy-3-methyl-2-all-trans-hexaprenyl-1,4-benzoquinol)

3D MOL for HMDB0304230 (6-methoxy-3-methyl-2-all-trans-hexaprenyl-1,4-benzoquinol)

3D SDF for HMDB0304230 (6-methoxy-3-methyl-2-all-trans-hexaprenyl-1,4-benzoquinol)

3D-SDF for HMDB0304230 (6-methoxy-3-methyl-2-all-trans-hexaprenyl-1,4-benzoquinol)

PDB for HMDB0304230 (6-methoxy-3-methyl-2-all-trans-hexaprenyl-1,4-benzoquinol)

3D PDB for HMDB0304230 (6-methoxy-3-methyl-2-all-trans-hexaprenyl-1,4-benzoquinol)

SMILES for HMDB0304230 (6-methoxy-3-methyl-2-all-trans-hexaprenyl-1,4-benzoquinol)

INCHI for HMDB0304230 (6-methoxy-3-methyl-2-all-trans-hexaprenyl-1,4-benzoquinol)

Structure for HMDB0304230 (6-methoxy-3-methyl-2-all-trans-hexaprenyl-1,4-benzoquinol)

3D Structure for HMDB0304230 (6-methoxy-3-methyl-2-all-trans-hexaprenyl-1,4-benzoquinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra