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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:40:21 UTC

Update Date

2023-02-21 17:26:55 UTC

HMDB ID

HMDB0039274

Secondary Accession Numbers

HMDB39274

Metabolite Identification

Common Name

Dictagymnin

Description

Dictagymnin belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Dictagymnin has been detected, but not quantified in, herbs and spices. This could make dictagymnin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dictagymnin.

Structure

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

HMDB0039274
     RDKit          3D
Dictagymnin
 33 33  0  0  0  0  0  0  0  0999 V2000
   -5.5547    0.9317    1.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9930    0.4935    0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2369    1.3726   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232    0.9422   -0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4439    0.0664   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487   -0.3519   -1.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1521    0.1188   -0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1426   -0.2846   -1.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388    0.2031   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4312   -0.3948   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995   -1.1382    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875   -1.7426   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452   -1.3571    1.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4928    0.9951    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8064    1.3982    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1010    0.2621    2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4422    1.9742    1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0787   -0.5642    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6800    1.4474   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2595    2.4175    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2241   -0.3083   -2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9030   -1.0422   -2.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699   -0.0547    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609    1.3033   -0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376   -0.2314   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778   -1.9171    0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9447   -1.0161   -0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2563   -2.7153   -0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2524   -2.0082    2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603   -1.8631    1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4021   -0.3909    2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839    1.3715    0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502    2.0832    1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  7 14  1  0
 14 15  2  0
 15  4  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
M  END


  Mrv0541 05061310582D          

 15 15  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    1.4289    0.0000    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12 10  2  0  0  0  0
 13  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039274

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCOC1=CC=C(CC=C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O/c1-4-5-13-6-8-14(9-7-13)15-11-10-12(2)3/h4,6-10H,1,5,11H2,2-3H3

> <INCHI_KEY>
UCSGFTQHJDOIND-UHFFFAOYSA-N

> <FORMULA>
C14H18O

> <MOLECULAR_WEIGHT>
202.2921

> <EXACT_MASS>
202.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.486247281409426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(3-methylbut-2-en-1-yl)oxy]-4-(prop-2-en-1-yl)benzene

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
4.275391373

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.85984543576118

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
65.92670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(3-methylbut-2-en-1-yl)oxy]-4-(prop-2-en-1-yl)benzene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0039274
     RDKit          3D
Dictagymnin
 33 33  0  0  0  0  0  0  0  0999 V2000
   -5.5547    0.9317    1.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9930    0.4935    0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2369    1.3726   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232    0.9422   -0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4439    0.0664   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487   -0.3519   -1.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1521    0.1188   -0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1426   -0.2846   -1.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388    0.2031   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4312   -0.3948   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995   -1.1382    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875   -1.7426   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452   -1.3571    1.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4928    0.9951    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8064    1.3982    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1010    0.2621    2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4422    1.9742    1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0787   -0.5642    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6800    1.4474   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2595    2.4175    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2241   -0.3083   -2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9030   -1.0422   -2.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699   -0.0547    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609    1.3033   -0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376   -0.2314   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778   -1.9171    0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9447   -1.0161   -0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2563   -2.7153   -0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2524   -2.0082    2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603   -1.8631    1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4021   -0.3909    2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839    1.3715    0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502    2.0832    1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  7 14  1  0
 14 15  2  0
 15  4  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  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       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   12                                                            
CONECT    3   12                                                            
CONECT    4    1    5                                                       
CONECT    5    4   13                                                       
CONECT    6    8   13                                                       
CONECT    7    9   13                                                       
CONECT    8    6   14                                                       
CONECT    9    7   14                                                       
CONECT   10   11   12                                                       
CONECT   11   10   15                                                       
CONECT   12    2    3   10                                                  
CONECT   13    5    6    7                                                  
CONECT   14    8    9   15                                                  
CONECT   15   11   14                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0039274
HETATM    1  C1  UNL     1      -5.555   0.932   1.722  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.993   0.493   0.600  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.237   1.373  -0.305  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.823   0.942  -0.484  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.444   0.066  -1.481  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.149  -0.352  -1.674  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.152   0.119  -0.833  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.143  -0.285  -1.008  1.00  0.00           O  
HETATM    9  C8  UNL     1       2.139   0.203  -0.146  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.431  -0.395  -0.564  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.100  -1.138   0.298  1.00  0.00           C  
HETATM   12  C11 UNL     1       5.387  -1.743  -0.098  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.545  -1.357   1.657  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.493   0.995   0.174  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.806   1.398   0.344  1.00  0.00           C  
HETATM   16  H1  UNL     1      -6.101   0.262   2.362  1.00  0.00           H  
HETATM   17  H2  UNL     1      -5.442   1.974   1.963  1.00  0.00           H  
HETATM   18  H3  UNL     1      -5.079  -0.564   0.307  1.00  0.00           H  
HETATM   19  H4  UNL     1      -4.680   1.447  -1.318  1.00  0.00           H  
HETATM   20  H5  UNL     1      -4.259   2.417   0.121  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.224  -0.308  -2.147  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.903  -1.042  -2.473  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.870  -0.055   0.890  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.261   1.303  -0.202  1.00  0.00           H  
HETATM   25  H10 UNL     1       3.838  -0.231  -1.568  1.00  0.00           H  
HETATM   26  H11 UNL     1       5.978  -1.917   0.828  1.00  0.00           H  
HETATM   27  H12 UNL     1       5.945  -1.016  -0.758  1.00  0.00           H  
HETATM   28  H13 UNL     1       5.256  -2.715  -0.633  1.00  0.00           H  
HETATM   29  H14 UNL     1       4.252  -2.008   2.243  1.00  0.00           H  
HETATM   30  H15 UNL     1       2.560  -1.863   1.543  1.00  0.00           H  
HETATM   31  H16 UNL     1       3.402  -0.391   2.194  1.00  0.00           H  
HETATM   32  H17 UNL     1       0.284   1.372   0.842  1.00  0.00           H  
HETATM   33  H18 UNL     1      -2.050   2.083   1.137  1.00  0.00           H  
CONECT    1    2    2   16   17
CONECT    2    3   18
CONECT    3    4   19   20
CONECT    4    5    5   15
CONECT    5    6   21
CONECT    6    7    7   22
CONECT    7    8   14
CONECT    8    9
CONECT    9   10   23   24
CONECT   10   11   11   25
CONECT   11   12   13
CONECT   12   26   27   28
CONECT   13   29   30   31
CONECT   14   15   15   32
CONECT   15   33
END

HMDB0039274
     RDKit          3D
Dictagymnin
 33 33  0  0  0  0  0  0  0  0999 V2000
   -5.5547    0.9317    1.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9930    0.4935    0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2369    1.3726   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232    0.9422   -0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4439    0.0664   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487   -0.3519   -1.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1521    0.1188   -0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1426   -0.2846   -1.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388    0.2031   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4312   -0.3948   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995   -1.1382    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875   -1.7426   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452   -1.3571    1.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4928    0.9951    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8064    1.3982    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1010    0.2621    2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4422    1.9742    1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0787   -0.5642    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6800    1.4474   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2595    2.4175    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2241   -0.3083   -2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9030   -1.0422   -2.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699   -0.0547    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609    1.3033   -0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376   -0.2314   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778   -1.9171    0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9447   -1.0161   -0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2563   -2.7153   -0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2524   -2.0082    2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603   -1.8631    1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4021   -0.3909    2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839    1.3715    0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502    2.0832    1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  7 14  1  0
 14 15  2  0
 15  4  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Allyl-4-prenyloxybenzene	HMDB
1-[(3-Methyl-2-butenyl)oxy]-4-(2-propenyl)benzene, 9ci	HMDB

Chemical Formula

C₁₄H₁₈O

Average Molecular Weight

202.2921

Monoisotopic Molecular Weight

202.135765198

IUPAC Name

1-[(3-methylbut-2-en-1-yl)oxy]-4-(prop-2-en-1-yl)benzene

Traditional Name

1-[(3-methylbut-2-en-1-yl)oxy]-4-(prop-2-en-1-yl)benzene

CAS Registry Number

56045-79-5

SMILES

CC(C)=CCOC1=CC=C(CC=C)C=C1

InChI Identifier

InChI=1S/C14H18O/c1-4-5-13-6-8-14(9-7-13)15-11-10-12(2)3/h4,6-10H,1,5,11H2,2-3H3

InChI Key

UCSGFTQHJDOIND-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0039274)
Cell membrane (HMDB: HMDB0039274)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039274)

Source

Exogenous

Exogenous (HMDB: HMDB0039274)

Food

Food (HMDB: HMDB0039274)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0039274)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039274)

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	1.34 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	0.012 g/L	ALOGPS
logP	4.52	ALOGPS
logP	4.28	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	65.93 m³·mol⁻¹	ChemAxon
Polarizability	24.49 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	148.607	31661259
DarkChem	[M-H]-	148.273	31661259
DeepCCS	[M+H]+	146.343	30932474
DeepCCS	[M-H]-	143.986	30932474
DeepCCS	[M-2H]-	179.121	30932474
DeepCCS	[M+Na]+	153.721	30932474
AllCCS	[M+H]+	145.4	32859911
AllCCS	[M+H-H2O]+	141.4	32859911
AllCCS	[M+NH4]+	149.1	32859911
AllCCS	[M+Na]+	150.2	32859911
AllCCS	[M-H]-	150.5	32859911
AllCCS	[M+Na-2H]-	150.8	32859911
AllCCS	[M+HCOO]-	151.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dictagymnin	CC(C)=CCOC1=CC=C(CC=C)C=C1	2122.2	Standard polar	33892256
Dictagymnin	CC(C)=CCOC1=CC=C(CC=C)C=C1	1574.0	Standard non polar	33892256
Dictagymnin	CC(C)=CCOC1=CC=C(CC=C)C=C1	1561.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dictagymnin GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-4900000000-a669938c45dbca9583f6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dictagymnin 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 - Dictagymnin 10V, Positive-QTOF	splash10-0udi-2490000000-abdb1c7e0a394be91cbe	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dictagymnin 20V, Positive-QTOF	splash10-014i-9720000000-c3494e70f058dc327159	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dictagymnin 40V, Positive-QTOF	splash10-0gb9-9500000000-f15adcf427eaae632b78	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dictagymnin 10V, Negative-QTOF	splash10-0udi-0490000000-e817b30a3c6c8ea934ac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dictagymnin 20V, Negative-QTOF	splash10-001i-1910000000-53dfd90b1612bb5c248a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dictagymnin 40V, Negative-QTOF	splash10-001i-3900000000-9bedcee772ec878e28e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dictagymnin 10V, Positive-QTOF	splash10-0zg0-1960000000-63b2f2378a2d3fed91d6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dictagymnin 20V, Positive-QTOF	splash10-014i-9300000000-cfbdcbf3b501f8686788	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dictagymnin 40V, Positive-QTOF	splash10-0006-9300000000-e1ffbee06648c7f68875	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dictagymnin 10V, Negative-QTOF	splash10-001i-0900000000-b646282963ddd573b4f4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dictagymnin 20V, Negative-QTOF	splash10-001i-0900000000-ec2ba65710319436bef8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dictagymnin 40V, Negative-QTOF	splash10-0a4i-2900000000-a7e2a522c9c66934abdd	2021-09-22	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

FDB018819

KNApSAcK ID

C00030124

Chemspider ID

30777339

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85845705

PDB ID

Not Available

ChEBI ID

173563

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1875721

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 Dictagymnin (HMDB0039274)

MOL for HMDB0039274 (Dictagymnin)

3D MOL for HMDB0039274 (Dictagymnin)

3D SDF for HMDB0039274 (Dictagymnin)

3D-SDF for HMDB0039274 (Dictagymnin)

PDB for HMDB0039274 (Dictagymnin)

3D PDB for HMDB0039274 (Dictagymnin)

SMILES for HMDB0039274 (Dictagymnin)

INCHI for HMDB0039274 (Dictagymnin)

Structure for HMDB0039274 (Dictagymnin)

3D Structure for HMDB0039274 (Dictagymnin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra