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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:37:59 UTC

Update Date

2022-03-07 02:56:07 UTC

HMDB ID

HMDB0039249

Secondary Accession Numbers

HMDB39249

Metabolite Identification

Common Name

1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate

Description

1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate has been detected, but not quantified in, herbs and spices. This could make 1-(2H-1,3-benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate.

Structure

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


  Mrv0541 05061310572D          

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M  END

HMDB0039249
     RDKit          3D
1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl...
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M  END


  Mrv0541 05061310572D          

 35 38  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0039249

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(CC=C)=CC(OC)=C1OC(C)C(OC(=O)C1=CC=CC=C1)C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H28O7/c1-5-9-19-14-24(30-3)27(25(15-19)31-4)34-18(2)26(35-28(29)20-10-7-6-8-11-20)21-12-13-22-23(16-21)33-17-32-22/h5-8,10-16,18,26H,1,9,17H2,2-4H3

> <INCHI_KEY>
RJWAIUBGAOQMRT-UHFFFAOYSA-N

> <FORMULA>
C28H28O7

> <MOLECULAR_WEIGHT>
476.5177

> <EXACT_MASS>
476.18350325

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
50.080555090039276

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2H-1,3-benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
6.228049268333333

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.276465275102671

> <JCHEM_POLAR_SURFACE_AREA>
72.45000000000002

> <JCHEM_REFRACTIVITY>
130.31769999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2H-1,3-benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039249
     RDKit          3D
1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl...
 63 66  0  0  0  0  0  0  0  0999 V2000
    7.0845   -1.4306    2.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4439   -0.9828    1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9197    0.3881    1.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529    0.4572    1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8940    0.5014    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    0.5664   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480    0.6075   -1.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215    0.5896   -2.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    0.5867    0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215    0.6511    0.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4264   -0.5403    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793   -0.7674    1.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055   -0.4076   -0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338    0.6539   -0.5742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031    1.8367   -1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702    1.9965   -2.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1779    2.9052   -1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2435    2.8143   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1196    3.8724   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9626    5.0008   -0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063    5.1265   -1.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330    4.0460   -1.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8733   -1.6375   -1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843   -2.3980   -2.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761   -3.5625   -2.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218   -4.0295   -2.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6451   -3.3015   -1.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1185   -2.1514   -0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8540   -3.9345   -1.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9188   -5.0774   -1.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932   -5.1375   -2.6683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135    0.5439    2.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3482    0.5687    3.2638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418    0.5297    4.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5780    0.4801    2.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2577   -0.8031    3.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4945   -2.4400    2.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2915   -1.6235    0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745    0.9599    2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4285    0.9191    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751    0.4849   -0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -0.1421   -2.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    0.2697   -3.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921    1.6157   -2.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706   -1.3968    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5835   -1.2273    2.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494   -1.3071    1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819    0.2382    2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5915   -0.0250   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3204    1.9055    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9596    3.8119    0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6395    5.8556   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714    6.0236   -2.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894    4.1318   -2.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933   -2.0603   -2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251   -4.1375   -3.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7114   -1.5989   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0765   -5.9540   -1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7591   -4.9444   -2.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3937   -0.4116    4.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658    1.4292    4.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456    0.6179    5.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0235    0.4445    3.3487 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  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 13 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
  9 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  2  0
 35  4  1  0
 22 17  1  0
 28 23  1  0
 31 26  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  5 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 24 55  1  0
 25 56  1  0
 28 57  1  0
 30 58  1  0
 30 59  1  0
 34 60  1  0
 34 61  1  0
 34 62  1  0
 35 63  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   5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.852  -6.287   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.320  -6.126   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.478  -4.880   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   18                                                            
CONECT    3   30                                                            
CONECT    4   31                                                            
CONECT    5    1    9                                                       
CONECT    6    7    8                                                       
CONECT    7    6   10                                                       
CONECT    8    6   11                                                       
CONECT    9    5   19                                                       
CONECT   10    7   20                                                       
CONECT   11    8   20                                                       
CONECT   12   13   21                                                       
CONECT   13   12   22                                                       
CONECT   14   19   24                                                       
CONECT   15   19   25                                                       
CONECT   16   21   23                                                       
CONECT   17   32   33                                                       
CONECT   18    2   26   34                                                  
CONECT   19    9   14   15                                                  
CONECT   20   10   11   28                                                  
CONECT   21   12   16   26                                                  
CONECT   22   13   23   32                                                  
CONECT   23   16   22   33                                                  
CONECT   24   14   27   30                                                  
CONECT   25   15   27   31                                                  
CONECT   26   18   21   35                                                  
CONECT   27   24   25   34                                                  
CONECT   28   20   29   35                                                  
CONECT   29   28                                                            
CONECT   30    3   24                                                       
CONECT   31    4   25                                                       
CONECT   32   17   22                                                       
CONECT   33   17   23                                                       
CONECT   34   18   27                                                       
CONECT   35   26   28                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0039249
HETATM    1  C1  UNL     1       7.084  -1.431   2.546  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.444  -0.983   1.501  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.920   0.388   1.459  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.453   0.457   1.283  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.894   0.501   0.024  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.517   0.566  -0.180  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.048   0.607  -1.465  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.822   0.590  -2.626  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.685   0.587   0.911  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.321   0.651   0.694  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.426  -0.540   0.512  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.179  -0.767   1.800  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.305  -0.408  -0.694  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.234   0.654  -0.574  1.00  0.00           O  
HETATM   15  C12 UNL     1      -2.203   1.837  -1.275  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.270   1.996  -2.095  1.00  0.00           O  
HETATM   17  C13 UNL     1      -3.178   2.905  -1.125  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.244   2.814  -0.250  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.120   3.872  -0.169  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.963   5.001  -0.926  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.906   5.126  -1.813  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.033   4.046  -1.880  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.873  -1.638  -1.232  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.184  -2.398  -2.170  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.676  -3.563  -2.714  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.922  -4.030  -2.327  1.00  0.00           C  
HETATM   27  C23 UNL     1      -3.645  -3.301  -1.393  1.00  0.00           C  
HETATM   28  C24 UNL     1      -3.119  -2.151  -0.880  1.00  0.00           C  
HETATM   29  O5  UNL     1      -4.854  -3.935  -1.144  1.00  0.00           O  
HETATM   30  C25 UNL     1      -4.919  -5.077  -1.971  1.00  0.00           C  
HETATM   31  O6  UNL     1      -3.693  -5.138  -2.668  1.00  0.00           O  
HETATM   32  C26 UNL     1       2.214   0.544   2.190  1.00  0.00           C  
HETATM   33  O7  UNL     1       1.348   0.569   3.264  1.00  0.00           O  
HETATM   34  C27 UNL     1       1.842   0.530   4.589  1.00  0.00           C  
HETATM   35  C28 UNL     1       3.578   0.480   2.363  1.00  0.00           C  
HETATM   36  H1  UNL     1       7.258  -0.803   3.435  1.00  0.00           H  
HETATM   37  H2  UNL     1       7.494  -2.440   2.629  1.00  0.00           H  
HETATM   38  H3  UNL     1       6.292  -1.623   0.647  1.00  0.00           H  
HETATM   39  H4  UNL     1       6.174   0.960   2.381  1.00  0.00           H  
HETATM   40  H5  UNL     1       6.429   0.919   0.627  1.00  0.00           H  
HETATM   41  H6  UNL     1       4.575   0.485  -0.817  1.00  0.00           H  
HETATM   42  H7  UNL     1       3.670  -0.142  -2.525  1.00  0.00           H  
HETATM   43  H8  UNL     1       2.145   0.270  -3.472  1.00  0.00           H  
HETATM   44  H9  UNL     1       3.192   1.616  -2.826  1.00  0.00           H  
HETATM   45  H10 UNL     1       0.271  -1.397   0.431  1.00  0.00           H  
HETATM   46  H11 UNL     1      -0.584  -1.227   2.582  1.00  0.00           H  
HETATM   47  H12 UNL     1      -2.149  -1.307   1.615  1.00  0.00           H  
HETATM   48  H13 UNL     1      -1.482   0.238   2.156  1.00  0.00           H  
HETATM   49  H14 UNL     1      -0.591  -0.025  -1.495  1.00  0.00           H  
HETATM   50  H15 UNL     1      -4.320   1.906   0.323  1.00  0.00           H  
HETATM   51  H16 UNL     1      -5.960   3.812   0.514  1.00  0.00           H  
HETATM   52  H17 UNL     1      -5.640   5.856  -0.883  1.00  0.00           H  
HETATM   53  H18 UNL     1      -3.771   6.024  -2.423  1.00  0.00           H  
HETATM   54  H19 UNL     1      -2.189   4.132  -2.582  1.00  0.00           H  
HETATM   55  H20 UNL     1      -0.193  -2.060  -2.501  1.00  0.00           H  
HETATM   56  H21 UNL     1      -1.125  -4.137  -3.440  1.00  0.00           H  
HETATM   57  H22 UNL     1      -3.711  -1.599  -0.150  1.00  0.00           H  
HETATM   58  H23 UNL     1      -5.076  -5.954  -1.302  1.00  0.00           H  
HETATM   59  H24 UNL     1      -5.759  -4.944  -2.676  1.00  0.00           H  
HETATM   60  H25 UNL     1       2.394  -0.412   4.812  1.00  0.00           H  
HETATM   61  H26 UNL     1       2.466   1.429   4.764  1.00  0.00           H  
HETATM   62  H27 UNL     1       0.946   0.618   5.261  1.00  0.00           H  
HETATM   63  H28 UNL     1       4.024   0.444   3.349  1.00  0.00           H  
CONECT    1    2    2   36   37
CONECT    2    3   38
CONECT    3    4   39   40
CONECT    4    5    5   35
CONECT    5    6   41
CONECT    6    7    9    9
CONECT    7    8
CONECT    8   42   43   44
CONECT    9   10   32
CONECT   10   11
CONECT   11   12   13   45
CONECT   12   46   47   48
CONECT   13   14   23   49
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   18   22
CONECT   18   19   50
CONECT   19   20   20   51
CONECT   20   21   52
CONECT   21   22   22   53
CONECT   22   54
CONECT   23   24   24   28
CONECT   24   25   55
CONECT   25   26   26   56
CONECT   26   27   31
CONECT   27   28   28   29
CONECT   28   57
CONECT   29   30
CONECT   30   31   58   59
CONECT   32   33   35   35
CONECT   33   34
CONECT   34   60   61   62
CONECT   35   63
END

HMDB0039249
     RDKit          3D
1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl...
 63 66  0  0  0  0  0  0  0  0999 V2000
    7.0845   -1.4306    2.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4439   -0.9828    1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9197    0.3881    1.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529    0.4572    1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8940    0.5014    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    0.5664   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480    0.6075   -1.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215    0.5896   -2.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    0.5867    0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215    0.6511    0.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4264   -0.5403    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793   -0.7674    1.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055   -0.4076   -0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338    0.6539   -0.5742 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2435    2.8143   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1843   -2.3980   -2.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761   -3.5625   -2.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218   -4.0295   -2.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1185   -2.1514   -0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8540   -3.9345   -1.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9188   -5.0774   -1.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932   -5.1375   -2.6683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135    0.5439    2.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3482    0.5687    3.2638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418    0.5297    4.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5780    0.4801    2.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2577   -0.8031    3.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4945   -2.4400    2.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2915   -1.6235    0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745    0.9599    2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4285    0.9191    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751    0.4849   -0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -0.1421   -2.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    0.2697   -3.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921    1.6157   -2.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706   -1.3968    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5835   -1.2273    2.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494   -1.3071    1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819    0.2382    2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5915   -0.0250   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3204    1.9055    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9596    3.8119    0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6395    5.8556   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714    6.0236   -2.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894    4.1318   -2.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933   -2.0603   -2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251   -4.1375   -3.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7114   -1.5989   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4658    1.4292    4.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0235    0.4445    3.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoic acid	Generator

Chemical Formula

C₂₈H₂₈O₇

Average Molecular Weight

476.5177

Monoisotopic Molecular Weight

476.18350325

IUPAC Name

1-(2H-1,3-benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate

Traditional Name

1-(2H-1,3-benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate

CAS Registry Number

Not Available

SMILES

COC1=CC(CC=C)=CC(OC)=C1OC(C)C(OC(=O)C1=CC=CC=C1)C1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C28H28O7/c1-5-9-19-14-24(30-3)27(25(15-19)31-4)34-18(2)26(35-28(29)20-10-7-6-8-11-20)21-12-13-22-23(16-21)33-17-32-22/h5-8,10-16,18,26H,1,9,17H2,2-4H3

InChI Key

RJWAIUBGAOQMRT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Dimethoxybenzene
M-dimethoxybenzene
Benzodioxole
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Methoxybenzene
Alkyl aryl ether
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0039249)
Cell membrane (HMDB: HMDB0039249)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039249)

Source

Exogenous

Exogenous (HMDB: HMDB0039249)

Food

Food (HMDB: HMDB0039249)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0039249)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039249)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0005 g/L	ALOGPS
logP	5.7	ALOGPS
logP	6.23	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	72.45 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	130.32 m³·mol⁻¹	ChemAxon
Polarizability	50.08 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	209.107	31661259
DarkChem	[M-H]-	207.459	31661259
DeepCCS	[M+H]+	204.844	30932474
DeepCCS	[M-H]-	202.448	30932474
DeepCCS	[M-2H]-	235.332	30932474
DeepCCS	[M+Na]+	210.757	30932474
AllCCS	[M+H]+	217.5	32859911
AllCCS	[M+H-H2O]+	215.4	32859911
AllCCS	[M+NH4]+	219.5	32859911
AllCCS	[M+Na]+	220.1	32859911
AllCCS	[M-H]-	210.0	32859911
AllCCS	[M+Na-2H]-	209.9	32859911
AllCCS	[M+HCOO]-	210.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	8.83 minutes	32390414
Predicted by Siyang on May 30, 2022	21.301 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.33 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	33.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3483.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	506.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	276.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	250.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	289.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	942.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1045.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	94.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1971.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	743.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2003.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	648.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	578.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	306.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	483.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate	COC1=CC(CC=C)=CC(OC)=C1OC(C)C(OC(=O)C1=CC=CC=C1)C1=CC2=C(OCO2)C=C1	4767.5	Standard polar	33892256
1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate	COC1=CC(CC=C)=CC(OC)=C1OC(C)C(OC(=O)C1=CC=CC=C1)C1=CC2=C(OCO2)C=C1	3593.0	Standard non polar	33892256
1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate	COC1=CC(CC=C)=CC(OC)=C1OC(C)C(OC(=O)C1=CC=CC=C1)C1=CC2=C(OCO2)C=C1	3406.7	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 - 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0912100000-f789e5171236a62f943a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate 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 - 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate 10V, Positive-QTOF	splash10-056r-0513900000-ec1ec90538e2d6a89adf	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate 20V, Positive-QTOF	splash10-0a4i-0921200000-b65aafacd9fa01b744ef	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate 40V, Positive-QTOF	splash10-0a6r-1900000000-2d8b13681d054ea7fc93	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate 10V, Negative-QTOF	splash10-004i-1401900000-4a35db321d31b24a7e22	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate 20V, Negative-QTOF	splash10-004l-1910200000-5e4af4e023f773d050cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate 40V, Negative-QTOF	splash10-004i-0900000000-44930f517f39c1324820	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate 10V, Negative-QTOF	splash10-004i-2221900000-f07f5e51abff72975a23	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate 20V, Negative-QTOF	splash10-056r-3941500000-1e1b51feb9a1f5e3b737	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate 40V, Negative-QTOF	splash10-004i-9811200000-057cf41efee9b69b0964	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate 10V, Positive-QTOF	splash10-0a4i-0559500000-cef93c3f2f73db7b962b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate 20V, Positive-QTOF	splash10-0bvi-0912100000-c10cb02027a6c4157d78	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate 40V, Positive-QTOF	splash10-06vi-2900100000-af9f23a0e4675bc511be	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

FDB018787

KNApSAcK ID

Not Available

Chemspider ID

35014768

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752589

PDB ID

Not Available

ChEBI ID

169309

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate (HMDB0039249)

MOL for HMDB0039249 (1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate)

3D MOL for HMDB0039249 (1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate)

3D SDF for HMDB0039249 (1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate)

3D-SDF for HMDB0039249 (1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate)

PDB for HMDB0039249 (1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate)

3D PDB for HMDB0039249 (1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate)

SMILES for HMDB0039249 (1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate)

INCHI for HMDB0039249 (1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate)

Structure for HMDB0039249 (1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate)

3D Structure for HMDB0039249 (1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra