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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:12:17 UTC

Update Date

2022-03-07 02:56:40 UTC

HMDB ID

HMDB0040642

Secondary Accession Numbers

HMDB40642

Metabolite Identification

Common Name

[10]-Paradol

Description

[10]-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. [10]-Paradol has been detected, but not quantified in, alcoholic beverages and herbs and spices. This could make [10]-paradol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on [10]-Paradol.

Structure

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

HMDB0040642
     RDKit          3D
[10]-Paradol
 58 58  0  0  0  0  0  0  0  0999 V2000
   -7.7438    0.0143   -1.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8951   -0.3278   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0555    0.4767    0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5536    0.3305    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1004   -1.0607    0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7226   -1.4552    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450   -0.8754    0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471    0.5593    0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074    1.0166    1.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473    0.2858    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876    0.8768    1.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778    0.2203    1.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    0.6251    1.9851 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437   -0.8825    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578   -0.4040   -0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588    0.2552   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7401    1.6101   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0066    2.1992   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1595    1.4761   -0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4173    2.1083   -0.6520 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0734    0.1159   -0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2205   -0.6227   -1.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273   -2.0230   -1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8103   -0.4782   -0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8947    0.6688   -2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6522    0.5328   -2.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6991   -0.9539   -2.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9708   -0.1041   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7762   -1.4153   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2690    1.5591    0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2335    0.1684    1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2789    0.9028   -0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1273    0.8860    1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3295   -1.4519    1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7649   -1.6749   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6444   -1.3893   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957   -2.6017    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6031   -1.0493    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952   -1.4358    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    0.7284   -0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0985    1.1963    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9342    2.1088    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929    0.8420    2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -0.7894    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647    0.4591   -0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4745    1.9424    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599    0.7954    2.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210   -1.4576    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -1.6047    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149   -1.2584   -1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191    0.3481   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8738    2.2537   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0479    3.2721   -0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4799    3.1056   -0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5017   -2.1692   -2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5849   -2.4475   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1379   -2.4515   -1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8259   -1.5558   -1.1431 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 17 52  1  0
 18 53  1  0
 20 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
M  END

  Mrv0541 05061312002D          

 24 24  0  0  0  0            999 V2000
  -10.0026    0.8250    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
   -9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    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
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  2  0  0  0  0
 19 12  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 21 20  2  0  0  0  0
 22 19  2  0  0  0  0
 23 20  1  0  0  0  0
 24  2  1  0  0  0  0
 24 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040642

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-19(22)15-13-18-14-16-20(23)21(17-18)24-2/h14,16-17,23H,3-13,15H2,1-2H3

> <INCHI_KEY>
XNBUKRQGYHYOOP-UHFFFAOYSA-N

> <FORMULA>
C21H34O3

> <MOLECULAR_WEIGHT>
334.4929

> <EXACT_MASS>
334.250794954

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.75796053307624

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.99

> <JCHEM_LOGP>
6.625605537666666

> <ALOGPS_LOGS>
-5.57

> <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>
99.99769999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.01e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040642
     RDKit          3D
[10]-Paradol
 58 58  0  0  0  0  0  0  0  0999 V2000
   -7.7438    0.0143   -1.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8951   -0.3278   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0555    0.4767    0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5536    0.3305    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1004   -1.0607    0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7226   -1.4552    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450   -0.8754    0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471    0.5593    0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074    1.0166    1.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473    0.2858    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876    0.8768    1.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778    0.2203    1.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    0.6251    1.9851 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437   -0.8825    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578   -0.4040   -0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588    0.2552   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7401    1.6101   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0066    2.1992   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1595    1.4761   -0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4173    2.1083   -0.6520 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0734    0.1159   -0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2205   -0.6227   -1.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273   -2.0230   -1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8103   -0.4782   -0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8947    0.6688   -2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6522    0.5328   -2.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6991   -0.9539   -2.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9708   -0.1041   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7762   -1.4153   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2690    1.5591    0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2335    0.1684    1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2789    0.9028   -0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1273    0.8860    1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3295   -1.4519    1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7649   -1.6749   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6444   -1.3893   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957   -2.6017    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6031   -1.0493    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952   -1.4358    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    0.7284   -0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0985    1.1963    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9342    2.1088    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929    0.8420    2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -0.7894    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647    0.4591   -0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4745    1.9424    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599    0.7954    2.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210   -1.4576    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -1.6047    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149   -1.2584   -1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191    0.3481   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8738    2.2537   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0479    3.2721   -0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4799    3.1056   -0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5017   -2.1692   -2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5849   -2.4475   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1379   -2.4515   -1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8259   -1.5558   -1.1431 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 17 52  1  0
 18 53  1  0
 20 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  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     -18.672   1.540   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     -17.338   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.004   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.671   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   24                                                            
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   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   19                                                       
CONECT   13   15   18                                                       
CONECT   14   16   18                                                       
CONECT   15   13   19                                                       
CONECT   16   14   20                                                       
CONECT   17   18   21                                                       
CONECT   18   13   14   17                                                  
CONECT   19   12   15   22                                                  
CONECT   20   16   21   23                                                  
CONECT   21   17   20   24                                                  
CONECT   22   19                                                            
CONECT   23   20                                                            
CONECT   24    2   21                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0040642
HETATM    1  C1  UNL     1      -7.744   0.014  -1.782  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.895  -0.328  -0.338  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.055   0.477   0.586  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.554   0.331   0.300  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.100  -1.061   0.431  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.723  -1.455   0.099  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.545  -0.875   0.753  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.247   0.559   0.522  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.007   1.017   1.273  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.247   0.286   0.887  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.388   0.877   1.703  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.678   0.220   1.394  1.00  0.00           C  
HETATM   13  O1  UNL     1       3.664   0.625   1.985  1.00  0.00           O  
HETATM   14  C13 UNL     1       2.844  -0.883   0.424  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.358  -0.404  -0.912  1.00  0.00           C  
HETATM   16  C15 UNL     1       4.659   0.255  -0.843  1.00  0.00           C  
HETATM   17  C16 UNL     1       4.740   1.610  -0.641  1.00  0.00           C  
HETATM   18  C17 UNL     1       6.007   2.199  -0.582  1.00  0.00           C  
HETATM   19  C18 UNL     1       7.159   1.476  -0.718  1.00  0.00           C  
HETATM   20  O2  UNL     1       8.417   2.108  -0.652  1.00  0.00           O  
HETATM   21  C19 UNL     1       7.073   0.116  -0.921  1.00  0.00           C  
HETATM   22  O3  UNL     1       8.221  -0.623  -1.059  1.00  0.00           O  
HETATM   23  C20 UNL     1       8.127  -2.023  -1.268  1.00  0.00           C  
HETATM   24  C21 UNL     1       5.810  -0.478  -0.980  1.00  0.00           C  
HETATM   25  H1  UNL     1      -6.895   0.669  -2.016  1.00  0.00           H  
HETATM   26  H2  UNL     1      -8.652   0.533  -2.210  1.00  0.00           H  
HETATM   27  H3  UNL     1      -7.699  -0.954  -2.356  1.00  0.00           H  
HETATM   28  H4  UNL     1      -8.971  -0.104  -0.073  1.00  0.00           H  
HETATM   29  H5  UNL     1      -7.776  -1.415  -0.114  1.00  0.00           H  
HETATM   30  H6  UNL     1      -7.269   1.559   0.508  1.00  0.00           H  
HETATM   31  H7  UNL     1      -7.234   0.168   1.624  1.00  0.00           H  
HETATM   32  H8  UNL     1      -5.279   0.903  -0.567  1.00  0.00           H  
HETATM   33  H9  UNL     1      -5.127   0.886   1.210  1.00  0.00           H  
HETATM   34  H10 UNL     1      -5.330  -1.452   1.482  1.00  0.00           H  
HETATM   35  H11 UNL     1      -5.765  -1.675  -0.283  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.644  -1.389  -1.040  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.596  -2.602   0.221  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.603  -1.049   1.865  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.595  -1.436   0.456  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.974   0.728  -0.568  1.00  0.00           H  
HETATM   41  H17 UNL     1      -3.098   1.196   0.735  1.00  0.00           H  
HETATM   42  H18 UNL     1      -0.934   2.109   1.122  1.00  0.00           H  
HETATM   43  H19 UNL     1      -1.193   0.842   2.364  1.00  0.00           H  
HETATM   44  H20 UNL     1       0.110  -0.789   1.157  1.00  0.00           H  
HETATM   45  H21 UNL     1       0.465   0.459  -0.171  1.00  0.00           H  
HETATM   46  H22 UNL     1       1.474   1.942   1.412  1.00  0.00           H  
HETATM   47  H23 UNL     1       1.160   0.795   2.770  1.00  0.00           H  
HETATM   48  H24 UNL     1       1.921  -1.458   0.239  1.00  0.00           H  
HETATM   49  H25 UNL     1       3.597  -1.605   0.811  1.00  0.00           H  
HETATM   50  H26 UNL     1       3.315  -1.258  -1.608  1.00  0.00           H  
HETATM   51  H27 UNL     1       2.619   0.348  -1.297  1.00  0.00           H  
HETATM   52  H28 UNL     1       3.874   2.254  -0.523  1.00  0.00           H  
HETATM   53  H29 UNL     1       6.048   3.272  -0.420  1.00  0.00           H  
HETATM   54  H30 UNL     1       8.480   3.106  -0.503  1.00  0.00           H  
HETATM   55  H31 UNL     1       7.502  -2.169  -2.171  1.00  0.00           H  
HETATM   56  H32 UNL     1       7.585  -2.448  -0.407  1.00  0.00           H  
HETATM   57  H33 UNL     1       9.138  -2.451  -1.391  1.00  0.00           H  
HETATM   58  H34 UNL     1       5.826  -1.556  -1.143  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9   40   41
CONECT    9   10   42   43
CONECT   10   11   44   45
CONECT   11   12   46   47
CONECT   12   13   13   14
CONECT   14   15   48   49
CONECT   15   16   50   51
CONECT   16   17   17   24
CONECT   17   18   52
CONECT   18   19   19   53
CONECT   19   20   21
CONECT   20   54
CONECT   21   22   24   24
CONECT   22   23
CONECT   23   55   56   57
CONECT   24   58
END

HMDB0040642
     RDKit          3D
[10]-Paradol
 58 58  0  0  0  0  0  0  0  0999 V2000
   -7.7438    0.0143   -1.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8951   -0.3278   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0555    0.4767    0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5536    0.3305    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1004   -1.0607    0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7226   -1.4552    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450   -0.8754    0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471    0.5593    0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074    1.0166    1.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473    0.2858    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876    0.8768    1.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778    0.2203    1.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    0.6251    1.9851 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437   -0.8825    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578   -0.4040   -0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588    0.2552   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7401    1.6101   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0066    2.1992   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1595    1.4761   -0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4173    2.1083   -0.6520 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0734    0.1159   -0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2205   -0.6227   -1.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273   -2.0230   -1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8103   -0.4782   -0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8947    0.6688   -2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6522    0.5328   -2.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6991   -0.9539   -2.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9708   -0.1041   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7762   -1.4153   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2690    1.5591    0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2335    0.1684    1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2789    0.9028   -0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1273    0.8860    1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3295   -1.4519    1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7649   -1.6749   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6444   -1.3893   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957   -2.6017    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6031   -1.0493    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952   -1.4358    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    0.7284   -0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0985    1.1963    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9342    2.1088    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929    0.8420    2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -0.7894    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647    0.4591   -0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4745    1.9424    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599    0.7954    2.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210   -1.4576    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -1.6047    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149   -1.2584   -1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191    0.3481   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8738    2.2537   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0479    3.2721   -0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4799    3.1056   -0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5017   -2.1692   -2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5849   -2.4475   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1379   -2.4515   -1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8259   -1.5558   -1.1431 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 17 52  1  0
 18 53  1  0
 20 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(4-Hydroxy-3-methoxyphenyl)-3-tetradecanone	HMDB

Chemical Formula

C₂₁H₃₄O₃

Average Molecular Weight

334.4929

Monoisotopic Molecular Weight

334.250794954

IUPAC Name

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

Traditional Name

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

CAS Registry Number

36700-48-8

SMILES

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

InChI Identifier

InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-19(22)15-13-18-14-16-20(23)21(17-18)24-2/h14,16-17,23H,3-13,15H2,1-2H3

InChI Key

XNBUKRQGYHYOOP-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

Cellular substructure

Membrane (HMDB: HMDB0040642)
Cell membrane (HMDB: HMDB0040642)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040642)

Source

Exogenous

Exogenous (HMDB: HMDB0040642)

Food

Food (HMDB: HMDB0040642)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Plant (HMDB: HMDB0040642)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040642)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	50 - 51 °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	0.0009 g/L	ALOGPS
logP	6.99	ALOGPS
logP	6.63	ChemAxon
logS	-5.6	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	14	ChemAxon
Refractivity	100 m³·mol⁻¹	ChemAxon
Polarizability	41.76 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	187.61	31661259
DarkChem	[M-H]-	189.19	31661259
DeepCCS	[M+H]+	191.572	30932474
DeepCCS	[M-H]-	189.214	30932474
DeepCCS	[M-2H]-	222.172	30932474
DeepCCS	[M+Na]+	197.86	30932474
AllCCS	[M+H]+	190.7	32859911
AllCCS	[M+H-H2O]+	187.9	32859911
AllCCS	[M+NH4]+	193.3	32859911
AllCCS	[M+Na]+	194.1	32859911
AllCCS	[M-H]-	190.7	32859911
AllCCS	[M+Na-2H]-	192.3	32859911
AllCCS	[M+HCOO]-	194.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[10]-Paradol	CCCCCCCCCCCC(=O)CCC1=CC(OC)=C(O)C=C1	4114.6	Standard polar	33892256
[10]-Paradol	CCCCCCCCCCCC(=O)CCC1=CC(OC)=C(O)C=C1	2593.6	Standard non polar	33892256
[10]-Paradol	CCCCCCCCCCCC(=O)CCC1=CC(OC)=C(O)C=C1	2669.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[10]-Paradol,1TMS,isomer #1	CCCCCCCCCCCC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1	2704.2	Semi standard non polar	33892256
[10]-Paradol,1TMS,isomer #2	CCCCCCCCCCCC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C	2796.3	Semi standard non polar	33892256
[10]-Paradol,1TMS,isomer #3	CCCCCCCCCCC=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C	2756.5	Semi standard non polar	33892256
[10]-Paradol,2TMS,isomer #1	CCCCCCCCCCCC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2823.1	Semi standard non polar	33892256
[10]-Paradol,2TMS,isomer #1	CCCCCCCCCCCC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2709.9	Standard non polar	33892256
[10]-Paradol,2TMS,isomer #2	CCCCCCCCCCC=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2771.4	Semi standard non polar	33892256
[10]-Paradol,2TMS,isomer #2	CCCCCCCCCCC=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2686.3	Standard non polar	33892256
[10]-Paradol,1TBDMS,isomer #1	CCCCCCCCCCCC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1	2966.3	Semi standard non polar	33892256
[10]-Paradol,1TBDMS,isomer #2	CCCCCCCCCCCC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3047.4	Semi standard non polar	33892256
[10]-Paradol,1TBDMS,isomer #3	CCCCCCCCCCC=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3005.5	Semi standard non polar	33892256
[10]-Paradol,2TBDMS,isomer #1	CCCCCCCCCCCC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3321.5	Semi standard non polar	33892256
[10]-Paradol,2TBDMS,isomer #1	CCCCCCCCCCCC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3077.3	Standard non polar	33892256
[10]-Paradol,2TBDMS,isomer #2	CCCCCCCCCCC=C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3250.9	Semi standard non polar	33892256
[10]-Paradol,2TBDMS,isomer #2	CCCCCCCCCCC=C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3037.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [10]-Paradol GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-3900000000-e3249530d1c7d06fab94	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [10]-Paradol GC-MS (1 TMS) - 70eV, Positive	splash10-05fu-9466000000-892d0d7bbebe3a5d6d77	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [10]-Paradol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [10]-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 - [10]-Paradol 10V, Positive-QTOF	splash10-000i-0209000000-bec656feaabc7b17a054	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Paradol 20V, Positive-QTOF	splash10-052r-2913000000-ce8fa7810f718a44dc04	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Paradol 40V, Positive-QTOF	splash10-052o-9810000000-04311b8adde65e3122d6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Paradol 10V, Negative-QTOF	splash10-001i-0009000000-16198b84d6a8a4e53f72	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Paradol 20V, Negative-QTOF	splash10-001i-0908000000-d60acc3bfabcfddab327	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Paradol 40V, Negative-QTOF	splash10-052e-2910000000-0775332626d9026f731b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Paradol 10V, Positive-QTOF	splash10-000i-0509000000-28ef28bb080838b7a35c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Paradol 20V, Positive-QTOF	splash10-00kr-1924000000-62d430b0b050585f5a86	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Paradol 40V, Positive-QTOF	splash10-0fe0-5900000000-a548134fc5237e4a8677	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Paradol 10V, Negative-QTOF	splash10-001i-0109000000-0108934b3dcdf74bb171	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Paradol 20V, Negative-QTOF	splash10-000t-2902000000-2c06e7f327cf6845a1bb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Paradol 40V, Negative-QTOF	splash10-0079-3910000000-a1c0627b2f1d43a4759b	2021-09-23	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

FDB020435

KNApSAcK ID

C00057373

Chemspider ID

30777499

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

51352076

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

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

Showing metabocard for [10]-Paradol (HMDB0040642)

MOL for HMDB0040642 ([10]-Paradol)

3D MOL for HMDB0040642 ([10]-Paradol)

3D SDF for HMDB0040642 ([10]-Paradol)

3D-SDF for HMDB0040642 ([10]-Paradol)

PDB for HMDB0040642 ([10]-Paradol)

3D PDB for HMDB0040642 ([10]-Paradol)

SMILES for HMDB0040642 ([10]-Paradol)

INCHI for HMDB0040642 ([10]-Paradol)

Structure for HMDB0040642 ([10]-Paradol)

3D Structure for HMDB0040642 ([10]-Paradol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra