MiMeDB: Showing metabocard for 3-demethylubiquinol-8 (MMDBc0032178)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 02:05:41 UTC

Update Date

2022-08-31 18:31:21 UTC

Metabolite ID

MMDBc0032178

Metabolite Identification

Common Name

3-demethylubiquinol-8

Description

3-Demethylubiquinol-8 belongs to the class of Tetraterpenes. These are terpene molecules containing 10 consecutively linked isoprene units. (inferred from compound structure) 3-demethylubiquinol-8 is invovled in Ubiquinone and other terpenoid-quinone biosynthesis, and Biosynthesis of secondary metabolites. (KEGG)

Structure

MOL SDF PDB SMILES InChI


  Mrv1533007161516312D          

 59 59  0  0  0  0            999 V2000
   -6.4302   11.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   11.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    8.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -5.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157  -11.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    9.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    7.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   10.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    8.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    6.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -5.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -7.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   10.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    5.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -8.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -8.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -9.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012  -10.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -8.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723  -10.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012  -10.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    7.2187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    4.7437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.2687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.2062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.6812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.1562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -7.6312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 12  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 32 18  1  0  0  0  0
 34 33  1  0  0  0  0
 35  1  1  0  0  0  0
 35  2  1  0  0  0  0
 35 19  2  0  0  0  0
 36  3  1  0  0  0  0
 36 20  1  0  0  0  0
 36 21  2  0  0  0  0
 37  4  1  0  0  0  0
 37 22  1  0  0  0  0
 37 23  2  0  0  0  0
 38  5  1  0  0  0  0
 38 24  1  0  0  0  0
 38 25  2  0  0  0  0
 39  6  1  0  0  0  0
 39 26  1  0  0  0  0
 39 27  2  0  0  0  0
 40  7  1  0  0  0  0
 40 28  1  0  0  0  0
 40 29  2  0  0  0  0
 41  8  1  0  0  0  0
 41 30  1  0  0  0  0
 41 31  2  0  0  0  0
 42  9  1  0  0  0  0
 42 32  1  0  0  0  0
 42 33  2  0  0  0  0
 43 10  1  0  0  0  0
 44 34  1  0  0  0  0
 44 43  2  0  0  0  0
 45 43  1  0  0  0  0
 46 44  1  0  0  0  0
 47 46  2  0  0  0  0
 48 45  2  0  0  0  0
 48 47  1  0  0  0  0
 49 45  1  0  0  0  0
 50 46  1  0  0  0  0
 51 47  1  0  0  0  0
 52 11  1  0  0  0  0
 52 48  1  0  0  0  0
 53 21  1  0  0  0  0
 54 23  1  0  0  0  0
 55 25  1  0  0  0  0
 56 27  1  0  0  0  0
 57 29  1  0  0  0  0
 58 31  1  0  0  0  0
 59 33  1  0  0  0  0
M  END


  Mrv1533007161516312D          

 59 59  0  0  0  0            999 V2000
   -6.4302   11.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   11.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    8.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -5.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157  -11.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    9.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    7.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   10.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    8.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    6.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -5.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -7.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   10.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    5.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -8.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -8.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -9.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012  -10.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -8.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723  -10.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012  -10.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    7.2187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    4.7437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.2687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.2062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.6812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.1562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -7.6312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 12  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 32 18  1  0  0  0  0
 34 33  1  0  0  0  0
 35  1  1  0  0  0  0
 35  2  1  0  0  0  0
 35 19  2  0  0  0  0
 36  3  1  0  0  0  0
 36 20  1  0  0  0  0
 36 21  2  0  0  0  0
 37  4  1  0  0  0  0
 37 22  1  0  0  0  0
 37 23  2  0  0  0  0
 38  5  1  0  0  0  0
 38 24  1  0  0  0  0
 38 25  2  0  0  0  0
 39  6  1  0  0  0  0
 39 26  1  0  0  0  0
 39 27  2  0  0  0  0
 40  7  1  0  0  0  0
 40 28  1  0  0  0  0
 40 29  2  0  0  0  0
 41  8  1  0  0  0  0
 41 30  1  0  0  0  0
 41 31  2  0  0  0  0
 42  9  1  0  0  0  0
 42 32  1  0  0  0  0
 42 33  2  0  0  0  0
 43 10  1  0  0  0  0
 44 34  1  0  0  0  0
 44 43  2  0  0  0  0
 45 43  1  0  0  0  0
 46 44  1  0  0  0  0
 47 46  2  0  0  0  0
 48 45  2  0  0  0  0
 48 47  1  0  0  0  0
 49 45  1  0  0  0  0
 50 46  1  0  0  0  0
 51 47  1  0  0  0  0
 52 11  1  0  0  0  0
 52 48  1  0  0  0  0
 53 21  1  0  0  0  0
 54 23  1  0  0  0  0
 55 25  1  0  0  0  0
 56 27  1  0  0  0  0
 57 29  1  0  0  0  0
 58 31  1  0  0  0  0
 59 33  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032178

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H74O4/c1-35(2)19-12-20-36(3)21-13-22-37(4)23-14-24-38(5)25-15-26-39(6)27-16-28-40(7)29-17-30-41(8)31-18-32-42(9)33-34-44-43(10)45(49)48(52-11)47(51)46(44)50/h19,21,23,25,27,29,31,33,49-51H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b36-21+,37-23+,38-25+,39-27+,40-29+,41-31+,42-33+

> <INCHI_KEY>
HOLCDWJWFMTVHO-WDXILIIOSA-N

> <FORMULA>
C48H74O4

> <MOLECULAR_WEIGHT>
715.116

> <EXACT_MASS>
714.558710863

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
91.24853152921322

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzene-1,2,4-triol

> <ALOGPS_LOGP>
9.15

> <JCHEM_LOGP>
14.764866899

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.914702648920366

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.931332601456123

> <JCHEM_PKA_STRONGEST_BASIC>
-4.724162939428399

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
234.36610000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.44e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzene-1,2,4-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-JUL-15         0                                  
HETATM    1  C   UNK     0     -12.003  21.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336  21.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668  16.555   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  11.935   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   7.315   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -1.925   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -6.545   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336 -11.165   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003 -15.785   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669 -21.175   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336  18.095   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668  13.475   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   8.855   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   4.235   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -5.005   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -9.625   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.669  18.865   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.336  16.555   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.002  14.245   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668  11.935   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335   9.625   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001   7.315   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667   5.005   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334   2.695   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.385   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -1.925   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  -4.235   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -6.545   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  -8.855   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668 -11.165   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002 -13.475   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336 -14.245   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.669  20.405   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.002  15.785   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.335  11.165   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.667   6.545   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   1.925   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667  -2.695   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.335  -7.315   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.002 -11.935   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.669 -16.555   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.336 -15.785   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.669 -18.095   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.002 -16.555   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.002 -18.095   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.336 -18.865   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      12.003 -18.865   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       6.668 -15.785   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       6.668 -18.865   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       9.336 -20.405   0.000  0.00  0.00           O+0
HETATM   53  H   UNK     0      -9.336  13.475   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.668   8.855   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.001   4.235   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.334  -0.385   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.334  -5.005   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.001  -9.625   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.668 -14.245   0.000  0.00  0.00           H+0
CONECT    1   35                                                            
CONECT    2   35                                                            
CONECT    3   36                                                            
CONECT    4   37                                                            
CONECT    5   38                                                            
CONECT    6   39                                                            
CONECT    7   40                                                            
CONECT    8   41                                                            
CONECT    9   42                                                            
CONECT   10   43                                                            
CONECT   11   52                                                            
CONECT   12   19   20                                                       
CONECT   13   21   22                                                       
CONECT   14   23   24                                                       
CONECT   15   25   26                                                       
CONECT   16   27   28                                                       
CONECT   17   29   30                                                       
CONECT   18   31   32                                                       
CONECT   19   12   35                                                       
CONECT   20   12   36                                                       
CONECT   21   13   36   53                                                  
CONECT   22   13   37                                                       
CONECT   23   14   37   54                                                  
CONECT   24   14   38                                                       
CONECT   25   15   38   55                                                  
CONECT   26   15   39                                                       
CONECT   27   16   39   56                                                  
CONECT   28   16   40                                                       
CONECT   29   17   40   57                                                  
CONECT   30   17   41                                                       
CONECT   31   18   41   58                                                  
CONECT   32   18   42                                                       
CONECT   33   34   42   59                                                  
CONECT   34   33   44                                                       
CONECT   35    1    2   19                                                  
CONECT   36    3   20   21                                                  
CONECT   37    4   22   23                                                  
CONECT   38    5   24   25                                                  
CONECT   39    6   26   27                                                  
CONECT   40    7   28   29                                                  
CONECT   41    8   30   31                                                  
CONECT   42    9   32   33                                                  
CONECT   43   10   44   45                                                  
CONECT   44   34   43   46                                                  
CONECT   45   43   48   49                                                  
CONECT   46   44   47   50                                                  
CONECT   47   46   48   51                                                  
CONECT   48   45   47   52                                                  
CONECT   49   45                                                            
CONECT   50   46                                                            
CONECT   51   47                                                            
CONECT   52   11   48                                                       
CONECT   53   21                                                            
CONECT   54   23                                                            
CONECT   55   25                                                            
CONECT   56   27                                                            
CONECT   57   29                                                            
CONECT   58   31                                                            
CONECT   59   33                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  118    0
END

Synonyms

Value	Source
2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinol	MetaCyc
OMHMB	MetaCyc
2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone	MetaCyc

Molecular Formula

C₄₈H₇₄O₄

Average Mass

715.116

Monoisotopic Mass

714.558710863

IUPAC Name

3-methoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzene-1,2,4-triol

Traditional Name

3-methoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzene-1,2,4-triol

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

InChI Identifier

InChI=1S/C48H74O4/c1-35(2)19-12-20-36(3)21-13-22-37(4)23-14-24-38(5)25-15-26-39(6)27-16-28-40(7)29-17-30-41(8)31-18-32-42(9)33-34-44-43(10)45(49)48(52-11)47(51)46(44)50/h19,21,23,25,27,29,31,33,49-51H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b36-21+,37-23+,38-25+,39-27+,40-29+,41-31+,42-33+

InChI Key

HOLCDWJWFMTVHO-WDXILIIOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyprenylbenzene-1,2-diols. Polyprenylbenzene-1,2-diols are compounds containing a polyisoprene chain attached to a catechol group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenylphenols

Direct Parent

Polyprenylbenzene-1,2-diols

Alternative Parents

Substituents

Tetraterpenoid
Polyprenylbenzene-1,2-diol
Polyprenylbenzoquinol
Ubiquinol skeleton
Prenylbenzoquinol
Methoxyphenol
Hydroxyquinol derivative
Phenoxy compound
Anisole
Methoxybenzene
M-cresol
O-cresol
P-cresol
Phenol ether
Alkyl aryl ether
Toluene
Phenol
Benzenoid
Monocyclic benzene moiety
Ether
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00034 g/L	ALOGPS
logP	9.15	ALOGPS
logP	14.76	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	9.93	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.92 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	234.37 m³·mol⁻¹	ChemAxon
Polarizability	91.25 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0424233900-53b42e24b7793c330947	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0768592000-4897b2ce23bd90dbcd27	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ls-1579683000-975674a70e454bebe134	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000001900-b30158cade446a525132	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-1000019600-8f9d5139b3dc45665de8	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kft-6200029000-3e2363ae1485bc15b224	2015-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for 3-demethylubiquinol-8 (MMDBc0032178)

MOL for #<Metabolite:0x00005634c0e08440>

3D MOL for #<Metabolite:0x00005634c0e08440>

3D SDF for #<Metabolite:0x00005634c0e08440>

3D-SDF for #<Metabolite:0x00005634c0e08440>

PDB for #<Metabolite:0x00005634c0e08440>

3D PDB for #<Metabolite:0x00005634c0e08440>

SMILES for #<Metabolite:0x00005634c0e08440>

INCHI for #<Metabolite:0x00005634c0e08440>

Structure for #<Metabolite:0x00005634c0e08440>

3D Structure for #<Metabolite:0x00005634c0e08440>