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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:23:33 UTC

Update Date

2022-03-07 02:56:44 UTC

HMDB ID

HMDB0040806

Secondary Accession Numbers

HMDB40806

Metabolite Identification

Common Name

[7]-Paradol

Description

[7]-Paradol belongs to the class of organic compounds known as paradols. Paradols are compounds containing a paradol moiety, which is consists of a benzene ring with a decan-3-one moiety, a methoxyl group, and a hydroxyl group at positions 1,3, and 4 respectively. [7]-Paradol has been detected, but not quantified in, a few different foods, such as alcoholic beverages, gingers (Zingiber officinale), and herbs and spices. This could make [7]-paradol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on [7]-Paradol.

Structure

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

HMDB0040806
     RDKit          3D
[7]-Paradol
 49 49  0  0  0  0  0  0  0  0999 V2000
   -6.3737    0.9331   -2.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9836   -0.2045   -1.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2529   -0.3417   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7855   -0.6466   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863   -0.7767    0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047   -1.0875    0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8942   -0.0114   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342   -0.2565   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295   -0.3456    1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862   -0.1936    2.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.6313    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123    0.6908    1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888    0.5285    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7136    0.3347    2.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0890    0.1846    2.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7730    0.2243    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1577    0.0720    0.9123 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    0.4169   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7834    0.4509   -1.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487    0.6488   -2.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7060    0.5625   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1977    1.3869   -3.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5241    0.5995   -3.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9941    1.6763   -1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0297    0.0490   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9416   -1.1466   -2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7560   -1.1181    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3238    0.6096    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7375   -1.6073   -1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3368    0.1198   -1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5372   -1.6692    1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2448    0.0882    1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760   -1.2208    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729   -2.0426    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202    0.9635    0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3188    0.1116   -1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2160   -1.1912   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0423    0.5666   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005   -1.1144   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0764   -1.3266    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852    1.3162    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113    1.2439    1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1877    0.3014    3.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5947    0.0365    3.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6333    0.1051    0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6544    0.4407   -3.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193   -0.0974   -2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6061    1.6555   -2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500    0.7118   -1.0467 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  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 13  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
  8 37  1  0
  8 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 15 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 05061312082D          

 21 21  0  0  0  0            999 V2000
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    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
    0.0000    0.0000    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   -0.4125    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
    0.0000    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   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
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16  9  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  2  0  0  0  0
 19 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21  2  1  0  0  0  0
 21 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040806

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
CNKCFVAEACZBPL-UHFFFAOYSA-N

> <FORMULA>
C18H28O3

> <MOLECULAR_WEIGHT>
292.4131

> <EXACT_MASS>
292.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.70087000781845

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-hydroxy-3-methoxyphenyl)undecan-3-one

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
5.291899542666668

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.945876306662475

> <JCHEM_PKA_STRONGEST_BASIC>
-4.890618725191209

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
86.19469999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-hydroxy-3-methoxyphenyl)undecan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040806
     RDKit          3D
[7]-Paradol
 49 49  0  0  0  0  0  0  0  0999 V2000
   -6.3737    0.9331   -2.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9836   -0.2045   -1.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2529   -0.3417   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7855   -0.6466   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863   -0.7767    0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047   -1.0875    0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8942   -0.0114   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342   -0.2565   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295   -0.3456    1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862   -0.1936    2.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.6313    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123    0.6908    1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888    0.5285    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7136    0.3347    2.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0890    0.1846    2.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7730    0.2243    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1577    0.0720    0.9123 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    0.4169   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7834    0.4509   -1.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487    0.6488   -2.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7060    0.5625   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1977    1.3869   -3.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5241    0.5995   -3.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9941    1.6763   -1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0297    0.0490   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9416   -1.1466   -2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7560   -1.1181    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3238    0.6096    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7375   -1.6073   -1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3368    0.1198   -1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5372   -1.6692    1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2448    0.0882    1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760   -1.2208    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729   -2.0426    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202    0.9635    0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3188    0.1116   -1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2160   -1.1912   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0423    0.5666   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005   -1.1144   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0764   -1.3266    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852    1.3162    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113    1.2439    1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1877    0.3014    3.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5947    0.0365    3.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6333    0.1051    0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6544    0.4407   -3.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193   -0.0974   -2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6061    1.6555   -2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500    0.7118   -1.0467 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  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 13  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
  8 37  1  0
  8 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 15 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                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -14.671   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   21                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   16                                                       
CONECT   10   12   15                                                       
CONECT   11   13   15                                                       
CONECT   12   10   16                                                       
CONECT   13   11   17                                                       
CONECT   14   15   18                                                       
CONECT   15   10   11   14                                                  
CONECT   16    9   12   19                                                  
CONECT   17   13   18   20                                                  
CONECT   18   14   17   21                                                  
CONECT   19   16                                                            
CONECT   20   17                                                            
CONECT   21    2   18                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0040806
HETATM    1  C1  UNL     1      -6.374   0.933  -2.440  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.984  -0.204  -1.613  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.253  -0.342  -0.294  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.786  -0.647  -0.522  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.086  -0.777   0.790  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.605  -1.087   0.664  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.894  -0.011  -0.087  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.434  -0.256  -0.243  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.330  -0.346   1.007  1.00  0.00           C  
HETATM   10  O1  UNL     1      -0.186  -0.194   2.092  1.00  0.00           O  
HETATM   11  C10 UNL     1       1.786  -0.631   0.957  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.512   0.691   1.076  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.989   0.529   1.037  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.714   0.335   2.198  1.00  0.00           C  
HETATM   15  C14 UNL     1       6.089   0.185   2.151  1.00  0.00           C  
HETATM   16  C15 UNL     1       6.773   0.224   0.946  1.00  0.00           C  
HETATM   17  O2  UNL     1       8.158   0.072   0.912  1.00  0.00           O  
HETATM   18  C16 UNL     1       6.064   0.417  -0.223  1.00  0.00           C  
HETATM   19  O3  UNL     1       6.783   0.451  -1.410  1.00  0.00           O  
HETATM   20  C17 UNL     1       6.049   0.649  -2.604  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.706   0.563  -0.150  1.00  0.00           C  
HETATM   22  H1  UNL     1      -7.198   1.387  -3.009  1.00  0.00           H  
HETATM   23  H2  UNL     1      -5.524   0.600  -3.041  1.00  0.00           H  
HETATM   24  H3  UNL     1      -5.994   1.676  -1.702  1.00  0.00           H  
HETATM   25  H4  UNL     1      -8.030   0.049  -1.396  1.00  0.00           H  
HETATM   26  H5  UNL     1      -6.942  -1.147  -2.169  1.00  0.00           H  
HETATM   27  H6  UNL     1      -6.756  -1.118   0.293  1.00  0.00           H  
HETATM   28  H7  UNL     1      -6.324   0.610   0.264  1.00  0.00           H  
HETATM   29  H8  UNL     1      -4.737  -1.607  -1.074  1.00  0.00           H  
HETATM   30  H9  UNL     1      -4.337   0.120  -1.178  1.00  0.00           H  
HETATM   31  H10 UNL     1      -4.537  -1.669   1.316  1.00  0.00           H  
HETATM   32  H11 UNL     1      -4.245   0.088   1.444  1.00  0.00           H  
HETATM   33  H12 UNL     1      -2.176  -1.221   1.653  1.00  0.00           H  
HETATM   34  H13 UNL     1      -2.473  -2.043   0.092  1.00  0.00           H  
HETATM   35  H14 UNL     1      -2.020   0.963   0.429  1.00  0.00           H  
HETATM   36  H15 UNL     1      -2.319   0.112  -1.116  1.00  0.00           H  
HETATM   37  H16 UNL     1      -0.216  -1.191  -0.833  1.00  0.00           H  
HETATM   38  H17 UNL     1      -0.042   0.567  -0.911  1.00  0.00           H  
HETATM   39  H18 UNL     1       2.000  -1.114  -0.010  1.00  0.00           H  
HETATM   40  H19 UNL     1       2.076  -1.327   1.768  1.00  0.00           H  
HETATM   41  H20 UNL     1       2.185   1.316   0.213  1.00  0.00           H  
HETATM   42  H21 UNL     1       2.211   1.244   1.985  1.00  0.00           H  
HETATM   43  H22 UNL     1       4.188   0.301   3.151  1.00  0.00           H  
HETATM   44  H23 UNL     1       6.595   0.037   3.095  1.00  0.00           H  
HETATM   45  H24 UNL     1       8.633   0.105   0.021  1.00  0.00           H  
HETATM   46  H25 UNL     1       6.654   0.441  -3.508  1.00  0.00           H  
HETATM   47  H26 UNL     1       5.219  -0.097  -2.579  1.00  0.00           H  
HETATM   48  H27 UNL     1       5.606   1.656  -2.590  1.00  0.00           H  
HETATM   49  H28 UNL     1       4.150   0.712  -1.047  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   37   38
CONECT    9   10   10   11
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   14   14   21
CONECT   14   15   43
CONECT   15   16   16   44
CONECT   16   17   18
CONECT   17   45
CONECT   18   19   21   21
CONECT   19   20
CONECT   20   46   47   48
CONECT   21   49
END

HMDB0040806
     RDKit          3D
[7]-Paradol
 49 49  0  0  0  0  0  0  0  0999 V2000
   -6.3737    0.9331   -2.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9836   -0.2045   -1.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2529   -0.3417   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7855   -0.6466   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863   -0.7767    0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047   -1.0875    0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8942   -0.0114   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342   -0.2565   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295   -0.3456    1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862   -0.1936    2.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.6313    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123    0.6908    1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888    0.5285    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7136    0.3347    2.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0890    0.1846    2.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7730    0.2243    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1577    0.0720    0.9123 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    0.4169   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7834    0.4509   -1.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487    0.6488   -2.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7060    0.5625   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1977    1.3869   -3.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5241    0.5995   -3.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9941    1.6763   -1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0297    0.0490   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9416   -1.1466   -2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7560   -1.1181    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3238    0.6096    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7375   -1.6073   -1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3368    0.1198   -1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5372   -1.6692    1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2448    0.0882    1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760   -1.2208    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729   -2.0426    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202    0.9635    0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3188    0.1116   -1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2160   -1.1912   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0423    0.5666   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005   -1.1144   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0764   -1.3266    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852    1.3162    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113    1.2439    1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1877    0.3014    3.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5947    0.0365    3.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6333    0.1051    0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6544    0.4407   -3.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193   -0.0974   -2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6061    1.6555   -2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500    0.7118   -1.0467 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  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 13  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
  8 37  1  0
  8 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 15 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

Value	Source
1-(4-Hydroxy-3-methoxyphenyl)-3-undecanone	HMDB
4-Hydroxy-3-methoxyphenethyl octyl ketone	HMDB

Chemical Formula

C₁₈H₂₈O₃

Average Molecular Weight

292.4131

Monoisotopic Molecular Weight

292.203844762

IUPAC Name

1-(4-hydroxy-3-methoxyphenyl)undecan-3-one

Traditional Name

1-(4-hydroxy-3-methoxyphenyl)undecan-3-one

CAS Registry Number

53172-04-6

SMILES

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

InChI Identifier

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

InChI Key

CNKCFVAEACZBPL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as paradols. Paradols are compounds containing a paradol moiety, which is consists of a benzene ring with a decan-3-one moiety, a methoxyl group, and a hydroxyl group at positions 1,3, and 4 respectively.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Paradol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Ketone
Ether
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040806)

Cellular substructure

Membrane (HMDB: HMDB0040806)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040806)

Source

Exogenous

Food

Food (HMDB: HMDB0040806)

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

Herbs and Spices (FooDB: FOOD00866)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Plant (HMDB: HMDB0040806)

Not Available

Nutrient (HMDB: HMDB0040806)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	35.5 - 36.5 °C	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
Water Solubility	0.0061 g/L	ALOGPS
logP	5.39	ALOGPS
logP	5.29	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	9.95	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	86.19 m³·mol⁻¹	ChemAxon
Polarizability	35.7 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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
DarkChem	[M+H]+	174.256	31661259
DarkChem	[M-H]-	176.937	31661259
DeepCCS	[M+H]+	179.781	30932474
DeepCCS	[M-H]-	177.423	30932474
DeepCCS	[M-2H]-	210.308	30932474
DeepCCS	[M+Na]+	185.891	30932474
AllCCS	[M+H]+	176.7	32859911
AllCCS	[M+H-H2O]+	173.5	32859911
AllCCS	[M+NH4]+	179.7	32859911
AllCCS	[M+Na]+	180.6	32859911
AllCCS	[M-H]-	178.9	32859911
AllCCS	[M+Na-2H]-	179.9	32859911
AllCCS	[M+HCOO]-	181.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[7]-Paradol	CCCCCCCCC(=O)CCC1=CC(OC)=C(O)C=C1	3733.7	Standard polar	33892256
[7]-Paradol	CCCCCCCCC(=O)CCC1=CC(OC)=C(O)C=C1	2284.5	Standard non polar	33892256
[7]-Paradol	CCCCCCCCC(=O)CCC1=CC(OC)=C(O)C=C1	2337.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[7]-Paradol,1TMS,isomer #1	CCCCCCCCC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1	2398.1	Semi standard non polar	33892256
[7]-Paradol,1TMS,isomer #2	CCCCCCCCC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C	2495.4	Semi standard non polar	33892256
[7]-Paradol,1TMS,isomer #3	CCCCCCCC=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C	2460.7	Semi standard non polar	33892256
[7]-Paradol,2TMS,isomer #1	CCCCCCCCC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2539.4	Semi standard non polar	33892256
[7]-Paradol,2TMS,isomer #1	CCCCCCCCC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2451.0	Standard non polar	33892256
[7]-Paradol,2TMS,isomer #2	CCCCCCCC=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2485.6	Semi standard non polar	33892256
[7]-Paradol,2TMS,isomer #2	CCCCCCCC=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2423.7	Standard non polar	33892256
[7]-Paradol,1TBDMS,isomer #1	CCCCCCCCC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1	2649.6	Semi standard non polar	33892256
[7]-Paradol,1TBDMS,isomer #2	CCCCCCCCC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2734.4	Semi standard non polar	33892256
[7]-Paradol,1TBDMS,isomer #3	CCCCCCCC=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2707.7	Semi standard non polar	33892256
[7]-Paradol,2TBDMS,isomer #1	CCCCCCCCC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3022.5	Semi standard non polar	33892256
[7]-Paradol,2TBDMS,isomer #1	CCCCCCCCC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2861.9	Standard non polar	33892256
[7]-Paradol,2TBDMS,isomer #2	CCCCCCCC=C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2945.4	Semi standard non polar	33892256
[7]-Paradol,2TBDMS,isomer #2	CCCCCCCC=C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2815.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [7]-Paradol GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-5900000000-67fffefecd5d3cc6c3fa	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [7]-Paradol GC-MS (1 TMS) - 70eV, Positive	splash10-0udi-6193000000-b8a83ae6400e2f9b6cd9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [7]-Paradol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [7]-Paradol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [7]-Paradol 10V, Positive-QTOF	splash10-0006-0190000000-4c2390d881afb215d3a9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [7]-Paradol 20V, Positive-QTOF	splash10-01ox-5940000000-6f797f386a03d7787f11	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [7]-Paradol 40V, Positive-QTOF	splash10-052f-9700000000-e9663551a6a937a81947	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [7]-Paradol 10V, Negative-QTOF	splash10-0006-0090000000-8655cd034df8402dd4d9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [7]-Paradol 20V, Negative-QTOF	splash10-0006-0890000000-937372d63c4376fa53c7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [7]-Paradol 40V, Negative-QTOF	splash10-0zfr-3920000000-57dfd40e13d8019276b0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [7]-Paradol 10V, Positive-QTOF	splash10-002o-0590000000-acd9703ec317bfa3cc0c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [7]-Paradol 20V, Positive-QTOF	splash10-000i-2930000000-3a78548ce6f370995bd9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [7]-Paradol 40V, Positive-QTOF	splash10-0fe0-4900000000-0637fb6d7610b8e8d0d2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [7]-Paradol 10V, Negative-QTOF	splash10-0006-0190000000-3962d2d51ce5fc10e4ef	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [7]-Paradol 20V, Negative-QTOF	splash10-0a4i-1920000000-f6054ac21e52f76c9366	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [7]-Paradol 40V, Negative-QTOF	splash10-059i-6900000000-d662523caf09ece9ba47	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB020622

KNApSAcK ID

C00035032

Chemspider ID

14877720

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13733135

PDB ID

Not Available

ChEBI ID

174779

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for [7]-Paradol (HMDB0040806)

MOL for HMDB0040806 ([7]-Paradol)

3D MOL for HMDB0040806 ([7]-Paradol)

3D SDF for HMDB0040806 ([7]-Paradol)

3D-SDF for HMDB0040806 ([7]-Paradol)

PDB for HMDB0040806 ([7]-Paradol)

3D PDB for HMDB0040806 ([7]-Paradol)

SMILES for HMDB0040806 ([7]-Paradol)

INCHI for HMDB0040806 ([7]-Paradol)

Structure for HMDB0040806 ([7]-Paradol)

3D Structure for HMDB0040806 ([7]-Paradol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra