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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:12:13 UTC

Update Date

2022-03-07 02:56:40 UTC

HMDB ID

HMDB0040641

Secondary Accession Numbers

HMDB40641

Metabolite Identification

Common Name

[8]-Paradyl acetate

Description

[8]-Paradyl acetate belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. [8]-Paradyl acetate has been detected, but not quantified in, alcoholic beverages and herbs and spices. This could make [8]-paradyl acetate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on [8]-Paradyl acetate.

Structure

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

HMDB0040641
     RDKit          3D
[8]-Paradyl acetate
 57 57  0  0  0  0  0  0  0  0999 V2000
    8.7761   -1.3160    1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6890    0.1662    0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    0.6058    0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6790   -0.1262   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2555    0.2964   -0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3689    0.0317    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490    0.4450    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376   -0.2810   -1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212    0.0935   -1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -0.1706   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401   -0.6788    0.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520    0.1937   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377   -0.1725    0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6457    0.2172    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0924    1.4728    0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4296    1.8106    0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3058    0.9162    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6393    1.2099   -0.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6513    0.9861    0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0809    1.2970    0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3536    0.4869    1.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8660   -0.3435   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7512   -1.2745   -0.8236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2083   -2.5398   -1.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5347   -0.6618    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8075   -1.6954    1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9815   -1.8570    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6284   -1.5348    1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0500    0.7168    1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3389    0.4275   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2904    1.6857    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7258    0.4960    1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.1439   -1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7046   -1.2287   -0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8790   -0.3564   -1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919    1.3258   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7108    0.5481    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709   -1.0531    0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640    1.5385   -0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878    0.3468    0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545   -1.3777   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    0.0353   -2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8392    1.1631   -1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764   -0.5485   -2.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913   -0.3578   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806    1.3019   -0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080    0.3092    1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925   -1.2866    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4085    2.1787    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7806    2.8174    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4680    2.1262    1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3046    1.3839   -0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6562    0.3845    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8502   -3.0049   -0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9288   -3.1739   -1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3147   -2.4487   -1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2126   -1.6704   -0.2858 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
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 15 49  1  0
 16 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
M  END


  Mrv0541 05061312002D          

 25 25  0  0  0  0            999 V2000
   -5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  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
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 17  2  1  0  0  0  0
 18 12  1  0  0  0  0
 18 13  1  0  0  0  0
 18 16  2  0  0  0  0
 19 11  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 21 20  2  0  0  0  0
 22 17  2  0  0  0  0
 23 19  2  0  0  0  0
 24  3  1  0  0  0  0
 24 21  1  0  0  0  0
 25 17  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040641

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O4/c1-4-5-6-7-8-9-10-11-19(23)14-12-18-13-15-20(25-17(2)22)21(16-18)24-3/h13,15-16H,4-12,14H2,1-3H3

> <INCHI_KEY>
JYCJDSPNULQUKV-UHFFFAOYSA-N

> <FORMULA>
C21H32O4

> <MOLECULAR_WEIGHT>
348.4764

> <EXACT_MASS>
348.230059512

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.73710491569746

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxy-4-(3-oxododecyl)phenyl acetate

> <ALOGPS_LOGP>
5.62

> <JCHEM_LOGP>
5.647294503666668

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.899977228296175

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
99.94719999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-(3-oxododecyl)phenyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040641
     RDKit          3D
[8]-Paradyl acetate
 57 57  0  0  0  0  0  0  0  0999 V2000
    8.7761   -1.3160    1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6890    0.1662    0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    0.6058    0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6790   -0.1262   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2555    0.2964   -0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3689    0.0317    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490    0.4450    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376   -0.2810   -1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212    0.0935   -1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -0.1706   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401   -0.6788    0.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520    0.1937   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377   -0.1725    0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6457    0.2172    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0924    1.4728    0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4296    1.8106    0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3058    0.9162    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6393    1.2099   -0.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6513    0.9861    0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0809    1.2970    0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3536    0.4869    1.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8660   -0.3435   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7512   -1.2745   -0.8236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2083   -2.5398   -1.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5347   -0.6618    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8075   -1.6954    1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9815   -1.8570    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6284   -1.5348    1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0500    0.7168    1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3389    0.4275   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2904    1.6857    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7258    0.4960    1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.1439   -1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7046   -1.2287   -0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8790   -0.3564   -1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919    1.3258   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7108    0.5481    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709   -1.0531    0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640    1.5385   -0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878    0.3468    0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545   -1.3777   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    0.0353   -2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8392    1.1631   -1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764   -0.5485   -2.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913   -0.3578   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806    1.3019   -0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080    0.3092    1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925   -1.2866    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4085    2.1787    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7806    2.8174    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4680    2.1262    1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3046    1.3839   -0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6562    0.3845    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8502   -3.0049   -0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9288   -3.1739   -1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3147   -2.4487   -1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2126   -1.6704   -0.2858 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
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 15 49  1  0
 16 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  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      -9.336  14.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337  16.940   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  19.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668  14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  14.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  14.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  14.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  14.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  16.940   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.003  14.630   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.667  12.320   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002  18.480   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.669  16.940   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   17                                                            
CONECT    3   24                                                            
CONECT    4    1    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   19                                                       
CONECT   12   14   18                                                       
CONECT   13   15   18                                                       
CONECT   14   12   19                                                       
CONECT   15   13   20                                                       
CONECT   16   18   21                                                       
CONECT   17    2   22   25                                                  
CONECT   18   12   13   16                                                  
CONECT   19   11   14   23                                                  
CONECT   20   15   21   25                                                  
CONECT   21   16   20   24                                                  
CONECT   22   17                                                            
CONECT   23   19                                                            
CONECT   24    3   21                                                       
CONECT   25   17   20                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0040641
HETATM    1  C1  UNL     1       8.776  -1.316   1.067  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.689   0.166   0.769  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.262   0.606   0.524  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.679  -0.126  -0.640  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.255   0.296  -0.907  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.369   0.032   0.269  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.949   0.445   0.040  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.338  -0.281  -1.118  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.921   0.093  -1.383  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.024  -0.171  -0.287  1.00  0.00           C  
HETATM   11  O1  UNL     1       0.340  -0.679   0.745  1.00  0.00           O  
HETATM   12  C11 UNL     1      -1.452   0.194  -0.451  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.238  -0.173   0.800  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.646   0.217   0.565  1.00  0.00           C  
HETATM   15  C14 UNL     1      -4.092   1.473   0.908  1.00  0.00           C  
HETATM   16  C15 UNL     1      -5.430   1.811   0.673  1.00  0.00           C  
HETATM   17  C16 UNL     1      -6.306   0.916   0.106  1.00  0.00           C  
HETATM   18  O2  UNL     1      -7.639   1.210  -0.145  1.00  0.00           O  
HETATM   19  C17 UNL     1      -8.651   0.986   0.753  1.00  0.00           C  
HETATM   20  C18 UNL     1     -10.081   1.297   0.493  1.00  0.00           C  
HETATM   21  O3  UNL     1      -8.354   0.487   1.866  1.00  0.00           O  
HETATM   22  C19 UNL     1      -5.866  -0.343  -0.241  1.00  0.00           C  
HETATM   23  O4  UNL     1      -6.751  -1.274  -0.824  1.00  0.00           O  
HETATM   24  C20 UNL     1      -6.208  -2.540  -1.145  1.00  0.00           C  
HETATM   25  C21 UNL     1      -4.535  -0.662   0.000  1.00  0.00           C  
HETATM   26  H1  UNL     1       7.808  -1.695   1.454  1.00  0.00           H  
HETATM   27  H2  UNL     1       8.981  -1.857   0.115  1.00  0.00           H  
HETATM   28  H3  UNL     1       9.628  -1.535   1.744  1.00  0.00           H  
HETATM   29  H4  UNL     1       9.050   0.717   1.661  1.00  0.00           H  
HETATM   30  H5  UNL     1       9.339   0.427  -0.076  1.00  0.00           H  
HETATM   31  H6  UNL     1       7.290   1.686   0.279  1.00  0.00           H  
HETATM   32  H7  UNL     1       6.726   0.496   1.467  1.00  0.00           H  
HETATM   33  H8  UNL     1       7.270   0.144  -1.540  1.00  0.00           H  
HETATM   34  H9  UNL     1       6.705  -1.229  -0.503  1.00  0.00           H  
HETATM   35  H10 UNL     1       4.879  -0.356  -1.747  1.00  0.00           H  
HETATM   36  H11 UNL     1       5.192   1.326  -1.258  1.00  0.00           H  
HETATM   37  H12 UNL     1       4.711   0.548   1.192  1.00  0.00           H  
HETATM   38  H13 UNL     1       4.371  -1.053   0.515  1.00  0.00           H  
HETATM   39  H14 UNL     1       2.964   1.538  -0.244  1.00  0.00           H  
HETATM   40  H15 UNL     1       2.388   0.347   0.981  1.00  0.00           H  
HETATM   41  H16 UNL     1       2.454  -1.378  -1.017  1.00  0.00           H  
HETATM   42  H17 UNL     1       2.920   0.035  -2.034  1.00  0.00           H  
HETATM   43  H18 UNL     1       0.839   1.163  -1.669  1.00  0.00           H  
HETATM   44  H19 UNL     1       0.576  -0.549  -2.247  1.00  0.00           H  
HETATM   45  H20 UNL     1      -1.891  -0.358  -1.307  1.00  0.00           H  
HETATM   46  H21 UNL     1      -1.581   1.302  -0.573  1.00  0.00           H  
HETATM   47  H22 UNL     1      -1.808   0.309   1.698  1.00  0.00           H  
HETATM   48  H23 UNL     1      -2.192  -1.287   0.917  1.00  0.00           H  
HETATM   49  H24 UNL     1      -3.409   2.179   1.354  1.00  0.00           H  
HETATM   50  H25 UNL     1      -5.781   2.817   0.951  1.00  0.00           H  
HETATM   51  H26 UNL     1     -10.468   2.126   1.088  1.00  0.00           H  
HETATM   52  H27 UNL     1     -10.305   1.384  -0.596  1.00  0.00           H  
HETATM   53  H28 UNL     1     -10.656   0.384   0.825  1.00  0.00           H  
HETATM   54  H29 UNL     1      -5.850  -3.005  -0.192  1.00  0.00           H  
HETATM   55  H30 UNL     1      -6.929  -3.174  -1.689  1.00  0.00           H  
HETATM   56  H31 UNL     1      -5.315  -2.449  -1.816  1.00  0.00           H  
HETATM   57  H32 UNL     1      -4.213  -1.670  -0.286  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   41   42
CONECT    9   10   43   44
CONECT   10   11   11   12
CONECT   12   13   45   46
CONECT   13   14   47   48
CONECT   14   15   15   25
CONECT   15   16   49
CONECT   16   17   17   50
CONECT   17   18   22
CONECT   18   19
CONECT   19   20   21   21
CONECT   20   51   52   53
CONECT   22   23   25   25
CONECT   23   24
CONECT   24   54   55   56
CONECT   25   57
END

HMDB0040641
     RDKit          3D
[8]-Paradyl acetate
 57 57  0  0  0  0  0  0  0  0999 V2000
    8.7761   -1.3160    1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6890    0.1662    0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    0.6058    0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6790   -0.1262   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2555    0.2964   -0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3689    0.0317    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490    0.4450    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376   -0.2810   -1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212    0.0935   -1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -0.1706   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401   -0.6788    0.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520    0.1937   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377   -0.1725    0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6457    0.2172    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0924    1.4728    0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4296    1.8106    0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3058    0.9162    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6393    1.2099   -0.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6513    0.9861    0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0809    1.2970    0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3536    0.4869    1.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8660   -0.3435   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7512   -1.2745   -0.8236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2083   -2.5398   -1.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5347   -0.6618    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8075   -1.6954    1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9815   -1.8570    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6284   -1.5348    1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0500    0.7168    1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3389    0.4275   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2904    1.6857    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7258    0.4960    1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.1439   -1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7046   -1.2287   -0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8790   -0.3564   -1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919    1.3258   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7108    0.5481    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709   -1.0531    0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640    1.5385   -0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878    0.3468    0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545   -1.3777   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    0.0353   -2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8392    1.1631   -1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764   -0.5485   -2.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913   -0.3578   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806    1.3019   -0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080    0.3092    1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925   -1.2866    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4085    2.1787    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7806    2.8174    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4680    2.1262    1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3046    1.3839   -0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6562    0.3845    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8502   -3.0049   -0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9288   -3.1739   -1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3147   -2.4487   -1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2126   -1.6704   -0.2858 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
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 15 49  1  0
 16 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[8]-Paradyl acetic acid	Generator
1-[4-(Acetyloxy)-3-methoxyphenyl]-3-dodecanone	HMDB
[8]-Paradyl monoacetate	HMDB
2-Methoxy-4-(3-oxododecyl)phenyl acetic acid	Generator

Chemical Formula

C₂₁H₃₂O₄

Average Molecular Weight

348.4764

Monoisotopic Molecular Weight

348.230059512

IUPAC Name

2-methoxy-4-(3-oxododecyl)phenyl acetate

Traditional Name

2-methoxy-4-(3-oxododecyl)phenyl acetate

CAS Registry Number

36700-49-9

SMILES

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

InChI Identifier

InChI=1S/C21H32O4/c1-4-5-6-7-8-9-10-11-19(23)14-12-18-13-15-20(25-17(2)22)21(16-18)24-3/h13,15-16H,4-12,14H2,1-3H3

InChI Key

JYCJDSPNULQUKV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol esters

Sub Class

Not Available

Direct Parent

Phenol esters

Alternative Parents

Substituents

Phenol ester
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
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: HMDB0040641)

Cellular substructure

Membrane (HMDB: HMDB0040641)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040641)

Source

Endogenous

Plant

Plant (HMDB: HMDB0040641)

Exogenous

Food

Food (HMDB: HMDB0040641)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Not Available

Nutrient (HMDB: HMDB0040641)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.11 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00039 g/L	ALOGPS
logP	5.62	ALOGPS
logP	5.65	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	99.95 m³·mol⁻¹	ChemAxon
Polarizability	41.74 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]+	190.694	31661259
DarkChem	[M-H]-	189.424	31661259
DeepCCS	[M+H]+	193.765	30932474
DeepCCS	[M-H]-	191.215	30932474
DeepCCS	[M-2H]-	224.418	30932474
DeepCCS	[M+Na]+	200.703	30932474
AllCCS	[M+H]+	191.9	32859911
AllCCS	[M+H-H2O]+	189.1	32859911
AllCCS	[M+NH4]+	194.4	32859911
AllCCS	[M+Na]+	195.1	32859911
AllCCS	[M-H]-	191.2	32859911
AllCCS	[M+Na-2H]-	192.7	32859911
AllCCS	[M+HCOO]-	194.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[8]-Paradyl acetate	CCCCCCCCCC(=O)CCC1=CC(OC)=C(OC(C)=O)C=C1	3541.0	Standard polar	33892256
[8]-Paradyl acetate	CCCCCCCCCC(=O)CCC1=CC(OC)=C(OC(C)=O)C=C1	2528.0	Standard non polar	33892256
[8]-Paradyl acetate	CCCCCCCCCC(=O)CCC1=CC(OC)=C(OC(C)=O)C=C1	2628.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[8]-Paradyl acetate,1TMS,isomer #1	CCCCCCCCCC(=CCC1=CC=C(OC(C)=O)C(OC)=C1)O[Si](C)(C)C	2727.2	Semi standard non polar	33892256
[8]-Paradyl acetate,1TMS,isomer #1	CCCCCCCCCC(=CCC1=CC=C(OC(C)=O)C(OC)=C1)O[Si](C)(C)C	2673.2	Standard non polar	33892256
[8]-Paradyl acetate,1TMS,isomer #2	CCCCCCCCC=C(CCC1=CC=C(OC(C)=O)C(OC)=C1)O[Si](C)(C)C	2657.5	Semi standard non polar	33892256
[8]-Paradyl acetate,1TMS,isomer #2	CCCCCCCCC=C(CCC1=CC=C(OC(C)=O)C(OC)=C1)O[Si](C)(C)C	2639.5	Standard non polar	33892256
[8]-Paradyl acetate,1TBDMS,isomer #1	CCCCCCCCCC(=CCC1=CC=C(OC(C)=O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2951.3	Semi standard non polar	33892256
[8]-Paradyl acetate,1TBDMS,isomer #1	CCCCCCCCCC(=CCC1=CC=C(OC(C)=O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2883.8	Standard non polar	33892256
[8]-Paradyl acetate,1TBDMS,isomer #2	CCCCCCCCC=C(CCC1=CC=C(OC(C)=O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2886.0	Semi standard non polar	33892256
[8]-Paradyl acetate,1TBDMS,isomer #2	CCCCCCCCC=C(CCC1=CC=C(OC(C)=O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2839.5	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]-Paradyl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-8893000000-3c74340d208020912f9d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [8]-Paradyl acetate 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]-Paradyl acetate 10V, Positive-QTOF	splash10-0002-0129000000-0584c0c53771e20170ee	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [8]-Paradyl acetate 20V, Positive-QTOF	splash10-0a70-2923000000-18eaa14e03ec416f23ad	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [8]-Paradyl acetate 40V, Positive-QTOF	splash10-000f-7900000000-ec871b0518e6f85b3918	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [8]-Paradyl acetate 10V, Negative-QTOF	splash10-052b-2009000000-0721bc4dce76c7e1c688	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [8]-Paradyl acetate 20V, Negative-QTOF	splash10-0a4r-5559000000-b80ad6e0dcfe76db482d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [8]-Paradyl acetate 40V, Negative-QTOF	splash10-0aor-9640000000-9a29b57213fed4381a3d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [8]-Paradyl acetate 10V, Negative-QTOF	splash10-0a4j-4009000000-b6b0640a1f361b6cb182	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [8]-Paradyl acetate 20V, Negative-QTOF	splash10-0a4i-9624000000-a2079fb63c35405ff780	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [8]-Paradyl acetate 40V, Negative-QTOF	splash10-0a4l-9310000000-3af7f55cd886aaf60f82	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [8]-Paradyl acetate 10V, Positive-QTOF	splash10-000t-0109000000-3c8be341e965a1310c33	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [8]-Paradyl acetate 20V, Positive-QTOF	splash10-001s-0889000000-84973cee617f00ec2d2c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [8]-Paradyl acetate 40V, Positive-QTOF	splash10-0079-3900000000-863dda00aa08066520eb	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

FDB020434

KNApSAcK ID

Not Available

Chemspider ID

30777498

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752880

PDB ID

Not Available

ChEBI ID

175458

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1884991

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]-Paradyl acetate (HMDB0040641)

MOL for HMDB0040641 ([8]-Paradyl acetate)

3D MOL for HMDB0040641 ([8]-Paradyl acetate)

3D SDF for HMDB0040641 ([8]-Paradyl acetate)

3D-SDF for HMDB0040641 ([8]-Paradyl acetate)

PDB for HMDB0040641 ([8]-Paradyl acetate)

3D PDB for HMDB0040641 ([8]-Paradyl acetate)

SMILES for HMDB0040641 ([8]-Paradyl acetate)

INCHI for HMDB0040641 ([8]-Paradyl acetate)

Structure for HMDB0040641 ([8]-Paradyl acetate)

3D Structure for HMDB0040641 ([8]-Paradyl acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra