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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 06:55:54 UTC

Update Date

2021-09-23 06:55:54 UTC

HMDB ID

HMDB0302136

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methyl [6]-paradol

Description

Methyl [6]-paradol is a member of the class of compounds known as dimethoxybenzenes. Dimethoxybenzenes are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. Methyl [6]-paradol is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Methyl [6]-paradol can be found in ginger, which makes methyl [6]-paradol a potential biomarker for the consumption of this food product.

Structure

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

HMDB0302136
     RDKit          3D
Methyl [6]-paradol
 49 49  0  0  0  0  0  0  0  0999 V2000
    6.2782    1.2386   -0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0549    1.1248    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9869   -0.2935    0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159   -1.2172    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5573   -1.0712    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    0.1642   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735    0.2795    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969   -0.7640   -0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795   -1.5672   -1.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -0.8937   -0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547    0.1767    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7403   -0.0029    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3510   -0.8003    1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7260   -0.9152    1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4377   -0.2475    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8175   -0.3685    0.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4859   -1.1736    1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8287    0.5402   -0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5590    1.2228   -1.6901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9052    2.0272   -2.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4682    0.6635   -0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9467    2.2570   -1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299    1.0389   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5645    0.5341   -1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0077    1.5365    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3048    1.8262    0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0316   -0.7234    0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9977   -0.4253    2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521   -1.3505   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2815   -2.2907    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717   -1.1961    1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0886   -1.9623   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394    1.0246    0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160    0.2280   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699    0.4011    1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    1.2672   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541   -0.8250   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009   -1.8783   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145    0.0484    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180    1.1937   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7612   -1.3144    1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2159   -1.5386    1.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1632   -0.9093    2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5820   -0.9274    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3028   -2.2285    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3612    1.4260   -3.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1881    2.7313   -2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6940    2.6457   -3.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9425    1.2884   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
M  END

  Mrv0541 02241212252D          

 21 21  0  0  0  0            999 V2000
   -3.3295   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0439   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0439   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295   -2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7584   -0.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4729   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295    0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0439    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005   -2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716   -2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9574   -2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   -2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716   -2.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5297   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 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
 18 19  1  0  0  0  0
 13 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302136

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC(=O)CCC1=CC=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O3/c1-4-5-6-7-8-9-16(19)12-10-15-11-13-17(20-2)18(14-15)21-3/h11,13-14H,4-10,12H2,1-3H3

> <INCHI_KEY>
WPGKEQMMTRTWDF-UHFFFAOYSA-N

> <FORMULA>
C18H28O3

> <MOLECULAR_WEIGHT>
292.4131

> <EXACT_MASS>
292.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.754116999116206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,4-dimethoxyphenyl)decan-3-one

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
4.993224933666667

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.591583168549042

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
86.076

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3,4-dimethoxyphenyl)decan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302136
     RDKit          3D
Methyl [6]-paradol
 49 49  0  0  0  0  0  0  0  0999 V2000
    6.2782    1.2386   -0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0549    1.1248    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9869   -0.2935    0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159   -1.2172    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5573   -1.0712    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    0.1642   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735    0.2795    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969   -0.7640   -0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795   -1.5672   -1.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -0.8937   -0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547    0.1767    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7403   -0.0029    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3510   -0.8003    1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7260   -0.9152    1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4377   -0.2475    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8175   -0.3685    0.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4859   -1.1736    1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8287    0.5402   -0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5590    1.2228   -1.6901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9052    2.0272   -2.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4682    0.6635   -0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9467    2.2570   -1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299    1.0389   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5645    0.5341   -1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0077    1.5365    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3048    1.8262    0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0316   -0.7234    0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9977   -0.4253    2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521   -1.3505   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2815   -2.2907    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717   -1.1961    1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0886   -1.9623   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394    1.0246    0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160    0.2280   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699    0.4011    1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    1.2672   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541   -0.8250   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009   -1.8783   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145    0.0484    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180    1.1937   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7612   -1.3144    1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2159   -1.5386    1.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1632   -0.9093    2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5820   -0.9274    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3028   -2.2285    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3612    1.4260   -3.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1881    2.7313   -2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6940    2.6457   -3.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9425    1.2884   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.215  -0.880   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.549  -1.650   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.549  -3.190   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.215  -3.960   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.881  -3.190   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.881  -1.650   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -8.882  -0.880   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.216  -1.650   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.215   0.660   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -7.549   1.430   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.548  -3.960   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.214  -3.190   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.880  -3.960   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.453  -3.190   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.787  -3.960   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.121  -3.190   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.454  -3.960   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.788  -3.190   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.122  -3.960   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.880  -5.500   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.455  -3.190   0.000  0.00  0.00           C+0
CONECT    1    2    6    9                                                  
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    1    5                                                       
CONECT    7    2    8                                                       
CONECT    8    7                                                            
CONECT    9    1   10                                                       
CONECT   10    9                                                            
CONECT   11    5   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   21                                                       
CONECT   20   13                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0302136
HETATM    1  C1  UNL     1       6.278   1.239  -0.976  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.055   1.125   0.539  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.987  -0.293   0.910  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.016  -1.217   0.339  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.557  -1.071   0.502  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.988   0.164  -0.073  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.474   0.280   0.042  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.797  -0.764  -0.685  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.379  -1.567  -1.369  1.00  0.00           O  
HETATM   10  C9  UNL     1      -0.688  -0.894  -0.619  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.255   0.177   0.260  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.740  -0.003   0.286  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.351  -0.800   1.231  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.726  -0.915   1.189  1.00  0.00           C  
HETATM   15  C14 UNL     1      -5.438  -0.248   0.227  1.00  0.00           C  
HETATM   16  O2  UNL     1      -6.818  -0.368   0.192  1.00  0.00           O  
HETATM   17  C15 UNL     1      -7.486  -1.174   1.139  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.829   0.540  -0.706  1.00  0.00           C  
HETATM   19  O3  UNL     1      -5.559   1.223  -1.690  1.00  0.00           O  
HETATM   20  C17 UNL     1      -4.905   2.027  -2.638  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.468   0.663  -0.677  1.00  0.00           C  
HETATM   22  H1  UNL     1       5.947   2.257  -1.295  1.00  0.00           H  
HETATM   23  H2  UNL     1       7.330   1.039  -1.176  1.00  0.00           H  
HETATM   24  H3  UNL     1       5.565   0.534  -1.444  1.00  0.00           H  
HETATM   25  H4  UNL     1       7.008   1.536   1.044  1.00  0.00           H  
HETATM   26  H5  UNL     1       5.305   1.826   0.827  1.00  0.00           H  
HETATM   27  H6  UNL     1       7.032  -0.723   0.670  1.00  0.00           H  
HETATM   28  H7  UNL     1       5.998  -0.425   2.050  1.00  0.00           H  
HETATM   29  H8  UNL     1       5.252  -1.351  -0.778  1.00  0.00           H  
HETATM   30  H9  UNL     1       5.281  -2.291   0.696  1.00  0.00           H  
HETATM   31  H10 UNL     1       3.272  -1.196   1.595  1.00  0.00           H  
HETATM   32  H11 UNL     1       3.089  -1.962  -0.029  1.00  0.00           H  
HETATM   33  H12 UNL     1       3.339   1.025   0.545  1.00  0.00           H  
HETATM   34  H13 UNL     1       3.216   0.228  -1.134  1.00  0.00           H  
HETATM   35  H14 UNL     1       1.170   0.401   1.101  1.00  0.00           H  
HETATM   36  H15 UNL     1       1.228   1.267  -0.450  1.00  0.00           H  
HETATM   37  H16 UNL     1      -1.154  -0.825  -1.614  1.00  0.00           H  
HETATM   38  H17 UNL     1      -1.001  -1.878  -0.194  1.00  0.00           H  
HETATM   39  H18 UNL     1      -0.915   0.048   1.305  1.00  0.00           H  
HETATM   40  H19 UNL     1      -1.018   1.194  -0.146  1.00  0.00           H  
HETATM   41  H20 UNL     1      -2.761  -1.314   1.977  1.00  0.00           H  
HETATM   42  H21 UNL     1      -5.216  -1.539   1.927  1.00  0.00           H  
HETATM   43  H22 UNL     1      -7.163  -0.909   2.167  1.00  0.00           H  
HETATM   44  H23 UNL     1      -8.582  -0.927   1.080  1.00  0.00           H  
HETATM   45  H24 UNL     1      -7.303  -2.229   0.896  1.00  0.00           H  
HETATM   46  H25 UNL     1      -4.361   1.426  -3.392  1.00  0.00           H  
HETATM   47  H26 UNL     1      -4.188   2.731  -2.136  1.00  0.00           H  
HETATM   48  H27 UNL     1      -5.694   2.646  -3.132  1.00  0.00           H  
HETATM   49  H28 UNL     1      -2.943   1.288  -1.412  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9    9   10
CONECT   10   11   37   38
CONECT   11   12   39   40
CONECT   12   13   13   21
CONECT   13   14   41
CONECT   14   15   15   42
CONECT   15   16   18
CONECT   16   17
CONECT   17   43   44   45
CONECT   18   19   21   21
CONECT   19   20
CONECT   20   46   47   48
CONECT   21   49
END

HMDB0302136
     RDKit          3D
Methyl [6]-paradol
 49 49  0  0  0  0  0  0  0  0999 V2000
    6.2782    1.2386   -0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0549    1.1248    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9869   -0.2935    0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159   -1.2172    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5573   -1.0712    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    0.1642   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735    0.2795    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969   -0.7640   -0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795   -1.5672   -1.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -0.8937   -0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547    0.1767    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7403   -0.0029    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3510   -0.8003    1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7260   -0.9152    1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4377   -0.2475    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8175   -0.3685    0.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4859   -1.1736    1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8287    0.5402   -0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5590    1.2228   -1.6901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9052    2.0272   -2.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4682    0.6635   -0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9467    2.2570   -1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299    1.0389   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5645    0.5341   -1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0077    1.5365    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3048    1.8262    0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0316   -0.7234    0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9977   -0.4253    2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521   -1.3505   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2815   -2.2907    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717   -1.1961    1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0886   -1.9623   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394    1.0246    0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160    0.2280   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699    0.4011    1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    1.2672   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541   -0.8250   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009   -1.8783   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145    0.0484    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180    1.1937   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7612   -1.3144    1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2159   -1.5386    1.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1632   -0.9093    2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5820   -0.9274    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3028   -2.2285    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3612    1.4260   -3.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1881    2.7313   -2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6940    2.6457   -3.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9425    1.2884   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₂₈O₃

Average Molecular Weight

292.4131

Monoisotopic Molecular Weight

292.203844762

IUPAC Name

1-(3,4-dimethoxyphenyl)decan-3-one

Traditional Name

1-(3,4-dimethoxyphenyl)decan-3-one

CAS Registry Number

Not Available

SMILES

CCCCCCCC(=O)CCC1=CC=C(OC)C(OC)=C1

InChI Identifier

InChI=1S/C18H28O3/c1-4-5-6-7-8-9-16(19)12-10-15-11-13-17(20-2)18(14-15)21-3/h11,13-14H,4-10,12H2,1-3H3

InChI Key

WPGKEQMMTRTWDF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

O-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Phenol ether
Anisole
Alkyl aryl ether
Ketone
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302136)

Food

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

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	4.99	ALOGPS
logP	4.99	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	86.08 m³·mol⁻¹	ChemAxon
Polarizability	35.75 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	176.703	32859911
AllCCS	[M+H-H2O]+	173.483	32859911
AllCCS	[M+Na]+	180.544	32859911
AllCCS	[M+NH4]+	179.687	32859911
AllCCS	[M-H]-	178.456	32859911
AllCCS	[M+Na-2H]-	179.511	32859911
AllCCS	[M+HCOO]-	180.813	32859911
DeepCCS	[M+H]+	178.627	30932474
DeepCCS	[M-H]-	176.269	30932474
DeepCCS	[M-2H]-	209.155	30932474
DeepCCS	[M+Na]+	184.721	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl [6]-paradol,1TMS,isomer #1	CCCCCCCC(=CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C	2384.7	Semi standard non polar	33892256
Methyl [6]-paradol,1TMS,isomer #1	CCCCCCCC(=CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C	2353.1	Standard non polar	33892256
Methyl [6]-paradol,1TMS,isomer #1	CCCCCCCC(=CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C	2811.8	Standard polar	33892256
Methyl [6]-paradol,1TMS,isomer #2	CCCCCCC=C(CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C	2338.9	Semi standard non polar	33892256
Methyl [6]-paradol,1TMS,isomer #2	CCCCCCC=C(CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C	2324.6	Standard non polar	33892256
Methyl [6]-paradol,1TMS,isomer #2	CCCCCCC=C(CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C	2763.0	Standard polar	33892256
Methyl [6]-paradol,1TBDMS,isomer #1	CCCCCCCC(=CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2620.4	Semi standard non polar	33892256
Methyl [6]-paradol,1TBDMS,isomer #1	CCCCCCCC(=CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2579.9	Standard non polar	33892256
Methyl [6]-paradol,1TBDMS,isomer #1	CCCCCCCC(=CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2902.2	Standard polar	33892256
Methyl [6]-paradol,1TBDMS,isomer #2	CCCCCCC=C(CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2581.3	Semi standard non polar	33892256
Methyl [6]-paradol,1TBDMS,isomer #2	CCCCCCC=C(CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2549.8	Standard non polar	33892256
Methyl [6]-paradol,1TBDMS,isomer #2	CCCCCCC=C(CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2854.0	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl [6]-paradol 10V, Positive-QTOF	splash10-0006-0190000000-5b13d1ab7f36faaa2ae4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl [6]-paradol 20V, Positive-QTOF	splash10-0006-9850000000-2103a285184c3157c70e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl [6]-paradol 40V, Positive-QTOF	splash10-052f-9410000000-772eee714dc20fa51cdf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl [6]-paradol 10V, Negative-QTOF	splash10-0006-0090000000-e72f27efc421b64e08e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl [6]-paradol 20V, Negative-QTOF	splash10-0006-0390000000-ddc16fb761362793610b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl [6]-paradol 40V, Negative-QTOF	splash10-052v-2930000000-5cc361cb88fc37dc218a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl [6]-paradol 10V, Positive-QTOF	splash10-0ufu-0590000000-86d67353b0ecb372877b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl [6]-paradol 20V, Positive-QTOF	splash10-0f9l-2940000000-d55799e8d6373673d2a6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl [6]-paradol 40V, Positive-QTOF	splash10-0udi-2900000000-60951d33896fa047089b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl [6]-paradol 10V, Negative-QTOF	splash10-0006-0090000000-49af1beb03bd20c53169	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl [6]-paradol 20V, Negative-QTOF	splash10-0006-1890000000-ec26d094cfb9b07a9b8b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl [6]-paradol 40V, Negative-QTOF	splash10-052s-9820000000-642c1f16f8fc7df78078	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

FDB001898

KNApSAcK ID

C00035687

Chemspider ID

59696658

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85807832

PDB ID

Not Available

ChEBI ID

Not Available

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 Methyl [6]-paradol (HMDB0302136)

MOL for HMDB0302136 (Methyl [6]-paradol)

3D MOL for HMDB0302136 (Methyl [6]-paradol)

3D SDF for HMDB0302136 (Methyl [6]-paradol)

3D-SDF for HMDB0302136 (Methyl [6]-paradol)

PDB for HMDB0302136 (Methyl [6]-paradol)

3D PDB for HMDB0302136 (Methyl [6]-paradol)

SMILES for HMDB0302136 (Methyl [6]-paradol)

INCHI for HMDB0302136 (Methyl [6]-paradol)

Structure for HMDB0302136 (Methyl [6]-paradol)

3D Structure for HMDB0302136 (Methyl [6]-paradol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra