NP-MRD: Showing NP-Card for 3-demethylubiquinone-9 (NP0192226)

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Record Information

Version

2.0

Created at

2022-09-04 09:23:05 UTC

Updated at

2022-09-04 09:23:05 UTC

NP-MRD ID

NP0192226

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-demethylubiquinone-9

Description

3-Demethylubiquinone-9 belongs to the class of organic compounds known as ubiquinones. These are coenzyme Q derivatives containing a 5, 6-dimethoxy-3-methyl(1,4-benzoquinone) moiety to which an isoprenyl group is attached at ring position 2(or 6). Thus, 3-demethylubiquinone-9 is considered to be a quinone lipid molecule. 3-demethylubiquinone-9 is found in Apis cerana. 3-Demethylubiquinone-9 is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05161317562D          

 57 57  0  0  0  0            999 V2000
   25.0065    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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
    2.1434    1.2375    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
   22.8631    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   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
   24.2920    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    0.7145    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
    0.0000    0.8250    0.0000 C   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
    2.1434   -0.4125    0.0000 O   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
    0.7145   -1.2375    0.0000 O   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
 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
 33 19  1  0  0  0  0
 34 19  1  0  0  0  0
 35 20  1  0  0  0  0
 36 20  1  0  0  0  0
 38 37  1  0  0  0  0
 39  1  1  0  0  0  0
 39  2  1  0  0  0  0
 39 21  2  0  0  0  0
 40  3  1  0  0  0  0
 40 22  1  0  0  0  0
 40 23  2  0  0  0  0
 41  4  1  0  0  0  0
 41 24  1  0  0  0  0
 41 25  2  0  0  0  0
 42  5  1  0  0  0  0
 42 26  1  0  0  0  0
 42 27  2  0  0  0  0
 43  6  1  0  0  0  0
 43 28  1  0  0  0  0
 43 29  2  0  0  0  0
 44  7  1  0  0  0  0
 44 30  1  0  0  0  0
 44 31  2  0  0  0  0
 45  8  1  0  0  0  0
 45 32  1  0  0  0  0
 45 33  2  0  0  0  0
 46  9  1  0  0  0  0
 46 34  1  0  0  0  0
 46 35  2  0  0  0  0
 47 10  1  0  0  0  0
 47 36  1  0  0  0  0
 47 37  2  0  0  0  0
 48 11  1  0  0  0  0
 49 38  1  0  0  0  0
 49 48  2  0  0  0  0
 50 48  1  0  0  0  0
 51 49  1  0  0  0  0
 52 50  1  0  0  0  0
 53 51  1  0  0  0  0
 53 52  2  0  0  0  0
 54 50  2  0  0  0  0
 55 51  2  0  0  0  0
 56 52  1  0  0  0  0
 57 12  1  0  0  0  0
 57 53  1  0  0  0  0
M  END

     RDKit          3D

137137  0  0  0  0  0  0  0  0999 V2000
  -12.1430    5.1495    0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4123    4.6635    0.6112 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.0715    0.5185   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4039   -0.9025   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8291    0.9206    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6780   -0.0478   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7999    0.3497   -1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4942   -0.5254   -2.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0211   -1.9328   -2.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6516   -0.1131   -3.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3690   -0.9544   -3.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6055   -0.6805   -1.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2608   -1.5624   -1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6742   -2.9800   -1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4869   -1.1322    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1691   -1.9151    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4877   -1.3200    1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158   -2.0311    2.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8379   -3.4533    2.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639   -1.5471    3.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535   -0.1763    3.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4117    0.2132    0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7667   -0.7828   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05161317562D          

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M  END
> <DATABASE_ID>
NP0192226

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C(=O)C(C)=C(C\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)CCC=C(C)C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C53H80O4/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)50(54)52(56)53(57-12)51(49)55/h21,23,25,27,29,31,33,35,37,56H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b40-23+,41-25+,42-27+,43-29+,44-31+,45-33+,46-35+,47-37+

> <INCHI_KEY>
YFPCPZJYSKOLNK-NSCWJZNLSA-N

> <FORMULA>
C53H80O4

> <MOLECULAR_WEIGHT>
781.1999

> <EXACT_MASS>
780.605661048

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
100.07177389627391

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-methoxy-6-methyl-5-[(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]cyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
9.80

> <JCHEM_LOGP>
15.383586626666663

> <ALOGPS_LOGS>
-6.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.311634572670004

> <JCHEM_PKA_STRONGEST_BASIC>
-4.092751037914863

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
258.0514

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.41e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-demethylubiquinone-9

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0      46.679   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      45.345   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      40.010   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      34.676   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.341   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.006   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      42.678   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.343   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.008   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.674   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.339   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      44.011   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      41.344   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      38.677   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.009   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      33.342   6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.675   6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      28.007   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.340   6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.673   6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      45.345   6.160   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      40.010   6.160   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      34.676   6.160   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      29.341   6.160   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.006   6.160   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1   39                                                            
CONECT    2   39                                                            
CONECT    3   40                                                            
CONECT    4   41                                                            
CONECT    5   42                                                            
CONECT    6   43                                                            
CONECT    7   44                                                            
CONECT    8   45                                                            
CONECT    9   46                                                            
CONECT   10   47                                                            
CONECT   11   48                                                            
CONECT   12   57                                                            
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   33   34                                                       
CONECT   20   35   36                                                       
CONECT   21   13   39                                                       
CONECT   22   13   40                                                       
CONECT   23   14   40                                                       
CONECT   24   14   41                                                       
CONECT   25   15   41                                                       
CONECT   26   15   42                                                       
CONECT   27   16   42                                                       
CONECT   28   16   43                                                       
CONECT   29   17   43                                                       
CONECT   30   17   44                                                       
CONECT   31   18   44                                                       
CONECT   32   18   45                                                       
CONECT   33   19   45                                                       
CONECT   34   19   46                                                       
CONECT   35   20   46                                                       
CONECT   36   20   47                                                       
CONECT   37   38   47                                                       
CONECT   38   37   49                                                       
CONECT   39    1    2   21                                                  
CONECT   40    3   22   23                                                  
CONECT   41    4   24   25                                                  
CONECT   42    5   26   27                                                  
CONECT   43    6   28   29                                                  
CONECT   44    7   30   31                                                  
CONECT   45    8   32   33                                                  
CONECT   46    9   34   35                                                  
CONECT   47   10   36   37                                                  
CONECT   48   11   49   50                                                  
CONECT   49   38   48   51                                                  
CONECT   50   48   52   54                                                  
CONECT   51   49   53   55                                                  
CONECT   52   50   53   56                                                  
CONECT   53   51   52   57                                                  
CONECT   54   50                                                            
CONECT   55   51                                                            
CONECT   56   52                                                            
CONECT   57   12   53                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₃H₈₀O₄

Average Mass

781.1999 Da

Monoisotopic Mass

780.60566 Da

IUPAC Name

2-hydroxy-3-methoxy-6-methyl-5-[(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]cyclohexa-2,5-diene-1,4-dione

Traditional Name

3-demethylubiquinone-9

CAS Registry Number

Not Available

SMILES

COC1=C(O)C(=O)C(C)=C(C\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)CCC=C(C)C)C1=O

InChI Identifier

InChI=1S/C53H80O4/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)50(54)52(56)53(57-12)51(49)55/h21,23,25,27,29,31,33,35,37,56H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b40-23+,41-25+,42-27+,43-29+,44-31+,45-33+,46-35+,47-37+

InChI Key

YFPCPZJYSKOLNK-NSCWJZNLSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Apis cerana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ubiquinones. These are coenzyme Q derivatives containing a 5, 6-dimethoxy-3-methyl(1,4-benzoquinone) moiety to which an isoprenyl group is attached at ring position 2(or 6).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Ubiquinones

Alternative Parents

Substituents

Polyterpenoid
Polyprenylbenzoquinone
Ubiquinone skeleton
Quinone
P-benzoquinone
Vinylogous ester
Vinylogous acid
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

ubiquinones (CHEBI:18238 )
ubiquinones (C03226 )
Ubiquinones (LMPR02010036 )

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	9.8	ALOGPS
logP	15.38	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	8.31	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	258.05 m³·mol⁻¹	ChemAxon
Polarizability	100.07 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

External Links

HMDB ID

HMDB0060370

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C03226

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135398691

PDB ID

Not Available

ChEBI ID

18238

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-demethylubiquinone-9 (NP0192226)

MOL for NP0192226 (3-demethylubiquinone-9)

3D MOL for NP0192226 (3-demethylubiquinone-9)

3D SDF for NP0192226 (3-demethylubiquinone-9)

3D-SDF for NP0192226 (3-demethylubiquinone-9)

PDB for NP0192226 (3-demethylubiquinone-9)

3D PDB for NP0192226 (3-demethylubiquinone-9)

SMILES for NP0192226 (3-demethylubiquinone-9)

INCHI for NP0192226 (3-demethylubiquinone-9)

Structure for NP0192226 (3-demethylubiquinone-9)

3D Structure for NP0192226 (3-demethylubiquinone-9)