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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:12:10 UTC

Update Date

2022-03-07 02:56:40 UTC

HMDB ID

HMDB0040640

Secondary Accession Numbers

HMDB40640

Metabolite Identification

Common Name

[8]-Paradol

Description

[8]-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. [8]-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 [8]-paradol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on [8]-Paradol.

Structure

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

HMDB0040640
     RDKit          3D
[8]-Paradol
 52 52  0  0  0  0  0  0  0  0999 V2000
    7.9218    2.1632   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5016    1.5977   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868    0.1842   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1040   -0.4332   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226    0.3285    0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693   -0.3175    0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973   -0.3961   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8311   -1.0379   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910   -0.2880    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808   -1.0876    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7169   -1.8650    0.9121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466   -0.8074   -1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5182   -1.5657   -1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4659   -1.2690   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6610   -2.0616    0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5660   -1.6915    1.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3058   -0.5309    1.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1980   -0.1973    2.7681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1196    0.2698    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8532    1.4441    0.5616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7227    2.3363   -0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2302   -0.0903   -0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2295    2.1670    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9301    3.1982   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5864    1.5559   -1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8790    2.2351    0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145    1.6397   -1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1153   -0.4075   -0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8795    0.1279    1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7433   -0.3766   -1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172   -1.4993    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575    0.3289    1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835    1.3844    0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0491    0.2692    1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096   -1.3434    1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1870    0.6085   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8722   -1.0318   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103   -2.0715   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092   -1.0845   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137   -0.2668    1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327    0.7400   -0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4487    0.3130   -1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905   -0.9210   -2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9900   -1.1636   -2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3683   -2.6628   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1075   -2.9960    0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7059   -2.3277    2.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7193    0.6819    2.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1631    3.3150   -0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6202    2.4879   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1311    1.8792   -1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0682    0.5358   -1.2202 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  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 14  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 15 46  1  0
 16 47  1  0
 18 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
M  END


  Mrv0541 05061312002D          

 22 22  0  0  0  0            999 V2000
   -8.5737    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
   -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
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 15  2  0  0  0  0
 17 10  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 19 18  2  0  0  0  0
 20 17  2  0  0  0  0
 21 18  1  0  0  0  0
 22  2  1  0  0  0  0
 22 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040640

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O3/c1-3-4-5-6-7-8-9-10-17(20)13-11-16-12-14-18(21)19(15-16)22-2/h12,14-15,21H,3-11,13H2,1-2H3

> <INCHI_KEY>
TYQRTQZWHUXDLG-UHFFFAOYSA-N

> <FORMULA>
C19H30O3

> <MOLECULAR_WEIGHT>
306.4397

> <EXACT_MASS>
306.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.49018482529496

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
5.736468207666667

> <ALOGPS_LOGS>
-4.80

> <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>
90.79569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.81e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040640
     RDKit          3D
[8]-Paradol
 52 52  0  0  0  0  0  0  0  0999 V2000
    7.9218    2.1632   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5016    1.5977   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868    0.1842   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1040   -0.4332   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226    0.3285    0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693   -0.3175    0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973   -0.3961   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8311   -1.0379   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910   -0.2880    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808   -1.0876    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7169   -1.8650    0.9121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466   -0.8074   -1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5182   -1.5657   -1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4659   -1.2690   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6610   -2.0616    0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5660   -1.6915    1.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3058   -0.5309    1.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1980   -0.1973    2.7681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1196    0.2698    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8532    1.4441    0.5616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7227    2.3363   -0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2302   -0.0903   -0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2295    2.1670    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9301    3.1982   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5864    1.5559   -1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8790    2.2351    0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145    1.6397   -1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1153   -0.4075   -0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8795    0.1279    1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7433   -0.3766   -1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172   -1.4993    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575    0.3289    1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835    1.3844    0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0491    0.2692    1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096   -1.3434    1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1870    0.6085   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8722   -1.0318   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103   -2.0715   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092   -1.0845   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137   -0.2668    1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327    0.7400   -0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4487    0.3130   -1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905   -0.9210   -2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9900   -1.1636   -2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3683   -2.6628   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1075   -2.9960    0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7059   -2.3277    2.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7193    0.6819    2.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1631    3.3150   -0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6202    2.4879   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1311    1.8792   -1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0682    0.5358   -1.2202 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  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 14  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 15 46  1  0
 16 47  1  0
 18 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  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     -16.004   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     -14.671   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   22                                                            
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   17                                                       
CONECT   11   13   16                                                       
CONECT   12   14   16                                                       
CONECT   13   11   17                                                       
CONECT   14   12   18                                                       
CONECT   15   16   19                                                       
CONECT   16   11   12   15                                                  
CONECT   17   10   13   20                                                  
CONECT   18   14   19   21                                                  
CONECT   19   15   18   22                                                  
CONECT   20   17                                                            
CONECT   21   18                                                            
CONECT   22    2   19                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0040640
HETATM    1  C1  UNL     1       7.922   2.163  -0.501  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.502   1.598  -0.531  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.487   0.184  -0.022  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.104  -0.433  -0.037  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.123   0.328   0.812  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.769  -0.317   0.804  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.197  -0.396  -0.585  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.831  -1.038  -0.615  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.191  -0.288   0.192  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.481  -1.088   0.022  1.00  0.00           C  
HETATM   11  O1  UNL     1      -1.717  -1.865   0.912  1.00  0.00           O  
HETATM   12  C11 UNL     1      -2.247  -0.807  -1.186  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.518  -1.566  -1.386  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.466  -1.269  -0.286  1.00  0.00           C  
HETATM   15  C14 UNL     1      -4.661  -2.062   0.822  1.00  0.00           C  
HETATM   16  C15 UNL     1      -5.566  -1.692   1.819  1.00  0.00           C  
HETATM   17  C16 UNL     1      -6.306  -0.531   1.754  1.00  0.00           C  
HETATM   18  O2  UNL     1      -7.198  -0.197   2.768  1.00  0.00           O  
HETATM   19  C17 UNL     1      -6.120   0.270   0.650  1.00  0.00           C  
HETATM   20  O3  UNL     1      -6.853   1.444   0.562  1.00  0.00           O  
HETATM   21  C18 UNL     1      -6.723   2.336  -0.533  1.00  0.00           C  
HETATM   22  C19 UNL     1      -5.230  -0.090  -0.332  1.00  0.00           C  
HETATM   23  H1  UNL     1       8.229   2.167   0.551  1.00  0.00           H  
HETATM   24  H2  UNL     1       7.930   3.198  -0.888  1.00  0.00           H  
HETATM   25  H3  UNL     1       8.586   1.556  -1.139  1.00  0.00           H  
HETATM   26  H4  UNL     1       5.879   2.235   0.142  1.00  0.00           H  
HETATM   27  H5  UNL     1       6.115   1.640  -1.565  1.00  0.00           H  
HETATM   28  H6  UNL     1       7.115  -0.408  -0.736  1.00  0.00           H  
HETATM   29  H7  UNL     1       6.879   0.128   1.007  1.00  0.00           H  
HETATM   30  H8  UNL     1       4.743  -0.377  -1.100  1.00  0.00           H  
HETATM   31  H9  UNL     1       5.117  -1.499   0.219  1.00  0.00           H  
HETATM   32  H10 UNL     1       4.457   0.329   1.893  1.00  0.00           H  
HETATM   33  H11 UNL     1       4.084   1.384   0.460  1.00  0.00           H  
HETATM   34  H12 UNL     1       2.049   0.269   1.443  1.00  0.00           H  
HETATM   35  H13 UNL     1       2.810  -1.343   1.244  1.00  0.00           H  
HETATM   36  H14 UNL     1       2.187   0.609  -1.071  1.00  0.00           H  
HETATM   37  H15 UNL     1       2.872  -1.032  -1.231  1.00  0.00           H  
HETATM   38  H16 UNL     1       0.910  -2.071  -0.220  1.00  0.00           H  
HETATM   39  H17 UNL     1       0.509  -1.085  -1.677  1.00  0.00           H  
HETATM   40  H18 UNL     1       0.114  -0.267   1.240  1.00  0.00           H  
HETATM   41  H19 UNL     1      -0.333   0.740  -0.167  1.00  0.00           H  
HETATM   42  H20 UNL     1      -2.449   0.313  -1.171  1.00  0.00           H  
HETATM   43  H21 UNL     1      -1.590  -0.921  -2.113  1.00  0.00           H  
HETATM   44  H22 UNL     1      -3.990  -1.164  -2.312  1.00  0.00           H  
HETATM   45  H23 UNL     1      -3.368  -2.663  -1.445  1.00  0.00           H  
HETATM   46  H24 UNL     1      -4.108  -2.996   0.899  1.00  0.00           H  
HETATM   47  H25 UNL     1      -5.706  -2.328   2.687  1.00  0.00           H  
HETATM   48  H26 UNL     1      -7.719   0.682   2.659  1.00  0.00           H  
HETATM   49  H27 UNL     1      -7.163   3.315  -0.334  1.00  0.00           H  
HETATM   50  H28 UNL     1      -5.620   2.488  -0.668  1.00  0.00           H  
HETATM   51  H29 UNL     1      -7.131   1.879  -1.456  1.00  0.00           H  
HETATM   52  H30 UNL     1      -5.068   0.536  -1.220  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   40   41
CONECT   10   11   11   12
CONECT   12   13   42   43
CONECT   13   14   44   45
CONECT   14   15   15   22
CONECT   15   16   46
CONECT   16   17   17   47
CONECT   17   18   19
CONECT   18   48
CONECT   19   20   22   22
CONECT   20   21
CONECT   21   49   50   51
CONECT   22   52
END

HMDB0040640
     RDKit          3D
[8]-Paradol
 52 52  0  0  0  0  0  0  0  0999 V2000
    7.9218    2.1632   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5016    1.5977   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868    0.1842   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1040   -0.4332   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226    0.3285    0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693   -0.3175    0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973   -0.3961   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8311   -1.0379   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910   -0.2880    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808   -1.0876    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7169   -1.8650    0.9121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466   -0.8074   -1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5182   -1.5657   -1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4659   -1.2690   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6610   -2.0616    0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5660   -1.6915    1.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3058   -0.5309    1.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1980   -0.1973    2.7681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1196    0.2698    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8532    1.4441    0.5616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7227    2.3363   -0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2302   -0.0903   -0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2295    2.1670    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9301    3.1982   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5864    1.5559   -1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8790    2.2351    0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145    1.6397   -1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1153   -0.4075   -0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8795    0.1279    1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7433   -0.3766   -1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172   -1.4993    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575    0.3289    1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835    1.3844    0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0491    0.2692    1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096   -1.3434    1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1870    0.6085   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8722   -1.0318   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103   -2.0715   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092   -1.0845   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137   -0.2668    1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327    0.7400   -0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4487    0.3130   -1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905   -0.9210   -2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9900   -1.1636   -2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3683   -2.6628   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1075   -2.9960    0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7059   -2.3277    2.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7193    0.6819    2.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1631    3.3150   -0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6202    2.4879   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1311    1.8792   -1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0682    0.5358   -1.2202 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  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 14  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 15 46  1  0
 16 47  1  0
 18 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(4-Hydroxy-3-methoxyphenyl)-3-dodecanone	HMDB
8-Paradol	HMDB

Chemical Formula

C₁₉H₃₀O₃

Average Molecular Weight

306.4397

Monoisotopic Molecular Weight

306.219494826

IUPAC Name

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

Traditional Name

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

CAS Registry Number

27113-23-1

SMILES

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

InChI Identifier

InChI=1S/C19H30O3/c1-3-4-5-6-7-8-9-10-17(20)13-11-16-12-14-18(21)19(15-16)22-2/h12,14-15,21H,3-11,13H2,1-2H3

InChI Key

TYQRTQZWHUXDLG-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: HMDB0040640)

Cellular substructure

Membrane (HMDB: HMDB0040640)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040640)

Source

Exogenous

Food

Food (HMDB: HMDB0040640)

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

Herbs and Spices (FooDB: FOOD00866)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Plant (HMDB: HMDB0040640)

Not Available

Nutrient (HMDB: HMDB0040640)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	42 - 43 °C	Not Available
Boiling Point	433.00 to 434.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.38 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.244 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0048 g/L	ALOGPS
logP	5.89	ALOGPS
logP	5.74	ChemAxon
logS	-4.8	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	12	ChemAxon
Refractivity	90.8 m³·mol⁻¹	ChemAxon
Polarizability	37.49 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]+	180.138	31661259
DarkChem	[M-H]-	180.166	31661259
DeepCCS	[M+H]+	184.261	30932474
DeepCCS	[M-H]-	181.903	30932474
DeepCCS	[M-2H]-	214.79	30932474
DeepCCS	[M+Na]+	190.357	30932474
AllCCS	[M+H]+	181.4	32859911
AllCCS	[M+H-H2O]+	178.3	32859911
AllCCS	[M+NH4]+	184.3	32859911
AllCCS	[M+Na]+	185.1	32859911
AllCCS	[M-H]-	183.0	32859911
AllCCS	[M+Na-2H]-	184.2	32859911
AllCCS	[M+HCOO]-	185.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[8]-Paradol	CCCCCCCCCC(=O)CCC1=CC(OC)=C(O)C=C1	3865.5	Standard polar	33892256
[8]-Paradol	CCCCCCCCCC(=O)CCC1=CC(OC)=C(O)C=C1	2387.5	Standard non polar	33892256
[8]-Paradol	CCCCCCCCCC(=O)CCC1=CC(OC)=C(O)C=C1	2449.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[8]-Paradol,1TMS,isomer #1	CCCCCCCCCC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1	2499.5	Semi standard non polar	33892256
[8]-Paradol,1TMS,isomer #2	CCCCCCCCCC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C	2594.3	Semi standard non polar	33892256
[8]-Paradol,1TMS,isomer #3	CCCCCCCCC=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C	2558.0	Semi standard non polar	33892256
[8]-Paradol,2TMS,isomer #1	CCCCCCCCCC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2634.2	Semi standard non polar	33892256
[8]-Paradol,2TMS,isomer #1	CCCCCCCCCC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2537.4	Standard non polar	33892256
[8]-Paradol,2TMS,isomer #2	CCCCCCCCC=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2581.5	Semi standard non polar	33892256
[8]-Paradol,2TMS,isomer #2	CCCCCCCCC=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2511.7	Standard non polar	33892256
[8]-Paradol,1TBDMS,isomer #1	CCCCCCCCCC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1	2753.2	Semi standard non polar	33892256
[8]-Paradol,1TBDMS,isomer #2	CCCCCCCCCC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2836.8	Semi standard non polar	33892256
[8]-Paradol,1TBDMS,isomer #3	CCCCCCCCC=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2805.5	Semi standard non polar	33892256
[8]-Paradol,2TBDMS,isomer #1	CCCCCCCCCC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3120.8	Semi standard non polar	33892256
[8]-Paradol,2TBDMS,isomer #1	CCCCCCCCCC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2933.8	Standard non polar	33892256
[8]-Paradol,2TBDMS,isomer #2	CCCCCCCCC=C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3046.9	Semi standard non polar	33892256
[8]-Paradol,2TBDMS,isomer #2	CCCCCCCCC=C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2889.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [8]-Paradol GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-4900000000-5962582b44b86b9e3cd4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [8]-Paradol GC-MS (1 TMS) - 70eV, Positive	splash10-0w29-6295000000-d92cdf157316c2285a5f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [8]-Paradol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [8]-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 - [8]-Paradol 10V, Positive-QTOF	splash10-0a4i-0229000000-0c4b18d8c97b3aea2cf8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [8]-Paradol 20V, Positive-QTOF	splash10-0570-2921000000-302d1c481808f9c2c486	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [8]-Paradol 40V, Positive-QTOF	splash10-052f-9710000000-8226556cd6f99e5e6326	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [8]-Paradol 10V, Negative-QTOF	splash10-0a4i-0009000000-6654d117d8007a52fe74	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [8]-Paradol 20V, Negative-QTOF	splash10-0a4i-0935000000-49fa5a9e1f5c6d247971	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [8]-Paradol 40V, Negative-QTOF	splash10-014i-3910000000-78c6083931edb777fa34	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [8]-Paradol 10V, Negative-QTOF	splash10-0a4i-0109000000-2e07afee1bc2ac91cdef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [8]-Paradol 20V, Negative-QTOF	splash10-066r-2902000000-c5b1906129ce1a75ca39	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [8]-Paradol 40V, Negative-QTOF	splash10-06y9-4910000000-1fef5c35755efcde9fe0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [8]-Paradol 10V, Positive-QTOF	splash10-052r-0958000000-563d29231ac1a6f75b7c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [8]-Paradol 20V, Positive-QTOF	splash10-000i-0931000000-0fb3eb50d6bdf88616fe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [8]-Paradol 40V, Positive-QTOF	splash10-0fe0-4900000000-0157e4c9c478a3810e05	2021-09-22	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

FDB020433

KNApSAcK ID

C00035450

Chemspider ID

185387

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

213821

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1384811

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 [8]-Paradol (HMDB0040640)

MOL for HMDB0040640 ([8]-Paradol)

3D MOL for HMDB0040640 ([8]-Paradol)

3D SDF for HMDB0040640 ([8]-Paradol)

3D-SDF for HMDB0040640 ([8]-Paradol)

PDB for HMDB0040640 ([8]-Paradol)

3D PDB for HMDB0040640 ([8]-Paradol)

SMILES for HMDB0040640 ([8]-Paradol)

INCHI for HMDB0040640 ([8]-Paradol)

Structure for HMDB0040640 ([8]-Paradol)

3D Structure for HMDB0040640 ([8]-Paradol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra