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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:35 UTC

Update Date

2022-03-07 02:52:10 UTC

HMDB ID

HMDB0029470

Secondary Accession Numbers

HMDB29470

Metabolite Identification

Common Name

Isodillapiole

Description

Isodillapiole belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Isodillapiole has been detected, but not quantified in, dills (Anethum graveolens) and green vegetables. This could make isodillapiole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isodillapiole.

Structure

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

HMDB0029470
     RDKit          3D
Isodillapiole
 30 31  0  0  0  0  0  0  0  0999 V2000
    4.5273    0.7435   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851    1.0205   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245    0.0538   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8413    0.3380    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    1.6172    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    1.8634    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8484    0.8083    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982   -0.5011    0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108   -1.5807    0.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476   -2.2615   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0792   -0.6763    0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4302   -1.9768    0.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4069   -2.6181   -0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    1.3404    1.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    2.7164    0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944    3.0298    0.7592 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7368    1.3367   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    1.0390    0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903   -0.3291   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459    2.0721   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525   -0.9804   -0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815    2.4898    0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585   -1.7884   -1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351   -3.3298   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0203   -2.2782    0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3696   -3.1615   -1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4097   -3.3572   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983   -1.9016   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4804    2.9500   -0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081    3.3216    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
  8 11  2  0
 11 12  1  0
 12 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 11  4  1  0
 16  6  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  5 22  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
 13 26  1  0
 13 27  1  0
 13 28  1  0
 15 29  1  0
 15 30  1  0
M  END


  Mrv0541 05061304472D          

 16 17  0  0  0  0            999 V2000
    3.4990   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13  2  1  0  0  0  0
 13 10  1  0  0  0  0
 14  3  1  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16  7  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029470

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C(\C=C\C)=CC2=C1OCO2

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O4/c1-4-5-8-6-9-11(16-7-15-9)12(14-3)10(8)13-2/h4-6H,7H2,1-3H3/b5-4+

> <INCHI_KEY>
OEDZKYGAFWDLGE-SNAWJCMRSA-N

> <FORMULA>
C12H14O4

> <MOLECULAR_WEIGHT>
222.2372

> <EXACT_MASS>
222.089208936

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.46132708465631

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-dimethoxy-6-[(1E)-prop-1-en-1-yl]-2H-1,3-benzodioxole

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.404473815

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.402073387557456

> <JCHEM_POLAR_SURFACE_AREA>
36.92

> <JCHEM_REFRACTIVITY>
60.11110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dimethoxy-6-[(1E)-prop-1-en-1-yl]-2H-1,3-benzodioxole

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0029470
     RDKit          3D
Isodillapiole
 30 31  0  0  0  0  0  0  0  0999 V2000
    4.5273    0.7435   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851    1.0205   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245    0.0538   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8413    0.3380    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    1.6172    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    1.8634    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8484    0.8083    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982   -0.5011    0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108   -1.5807    0.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476   -2.2615   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0792   -0.6763    0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4302   -1.9768    0.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4069   -2.6181   -0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    1.3404    1.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    2.7164    0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944    3.0298    0.7592 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7368    1.3367   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    1.0390    0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903   -0.3291   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459    2.0721   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525   -0.9804   -0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815    2.4898    0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585   -1.7884   -1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351   -3.3298   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0203   -2.2782    0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3696   -3.1615   -1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4097   -3.3572   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983   -1.9016   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4804    2.9500   -0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081    3.3216    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
  8 11  2  0
 11 12  1  0
 12 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 11  4  1  0
 16  6  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  5 22  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
 13 26  1  0
 13 27  1  0
 13 28  1  0
 15 29  1  0
 15 30  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       6.531  -1.007   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.198   5.923   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.197   6.693   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.198  -0.237   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4    1    5                                                       
CONECT    5    4    8                                                       
CONECT    6    8    9                                                       
CONECT    7   15   16                                                       
CONECT    8    5    6   10                                                  
CONECT    9    6   11   15                                                  
CONECT   10    8   12   13                                                  
CONECT   11    9   12   16                                                  
CONECT   12   10   11   14                                                  
CONECT   13    2   10                                                       
CONECT   14    3   12                                                       
CONECT   15    7    9                                                       
CONECT   16    7   11                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0029470
HETATM    1  C1  UNL     1       4.527   0.743  -0.565  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.085   1.021  -0.255  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.225   0.054  -0.052  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.841   0.338   0.245  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.366   1.617   0.330  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.987   1.863   0.622  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.848   0.808   0.826  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.398  -0.501   0.747  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.211  -1.581   0.940  1.00  0.00           O  
HETATM   10  C9  UNL     1      -2.948  -2.261  -0.022  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.079  -0.676   0.461  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.430  -1.977   0.369  1.00  0.00           O  
HETATM   13  C11 UNL     1       0.407  -2.618  -0.899  1.00  0.00           C  
HETATM   14  O3  UNL     1      -3.106   1.340   1.092  1.00  0.00           O  
HETATM   15  C12 UNL     1      -3.054   2.716   0.812  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.694   3.030   0.759  1.00  0.00           O  
HETATM   17  H1  UNL     1       4.737   1.337  -1.501  1.00  0.00           H  
HETATM   18  H2  UNL     1       5.181   1.039   0.269  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.590  -0.329  -0.830  1.00  0.00           H  
HETATM   20  H4  UNL     1       2.846   2.072  -0.218  1.00  0.00           H  
HETATM   21  H5  UNL     1       2.553  -0.980  -0.109  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.982   2.490   0.183  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.958  -1.788  -1.021  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.635  -3.330  -0.081  1.00  0.00           H  
HETATM   25  H9  UNL     1      -4.020  -2.278   0.320  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.370  -3.161  -1.074  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.410  -3.357  -0.984  1.00  0.00           H  
HETATM   28  H12 UNL     1       0.298  -1.902  -1.729  1.00  0.00           H  
HETATM   29  H13 UNL     1      -3.480   2.950  -0.204  1.00  0.00           H  
HETATM   30  H14 UNL     1      -3.608   3.322   1.568  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3   20
CONECT    3    4   21
CONECT    4    5    5   11
CONECT    5    6   22
CONECT    6    7    7   16
CONECT    7    8   14
CONECT    8    9   11   11
CONECT    9   10
CONECT   10   23   24   25
CONECT   11   12
CONECT   12   13
CONECT   13   26   27   28
CONECT   14   15
CONECT   15   16   29   30
END

HMDB0029470
     RDKit          3D
Isodillapiole
 30 31  0  0  0  0  0  0  0  0999 V2000
    4.5273    0.7435   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851    1.0205   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245    0.0538   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8413    0.3380    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    1.6172    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    1.8634    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8484    0.8083    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982   -0.5011    0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108   -1.5807    0.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476   -2.2615   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0792   -0.6763    0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4302   -1.9768    0.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4069   -2.6181   -0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    1.3404    1.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    2.7164    0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944    3.0298    0.7592 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7368    1.3367   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    1.0390    0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903   -0.3291   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459    2.0721   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525   -0.9804   -0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815    2.4898    0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585   -1.7884   -1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351   -3.3298   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0203   -2.2782    0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3696   -3.1615   -1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4097   -3.3572   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983   -1.9016   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4804    2.9500   -0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081    3.3216    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
  8 11  2  0
 11 12  1  0
 12 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 11  4  1  0
 16  6  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  5 22  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
 13 26  1  0
 13 27  1  0
 13 28  1  0
 15 29  1  0
 15 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,5-Dimethoxy-6-(1-propenyl)-1,3-benzodioxole, 9ci	HMDB

Chemical Formula

C₁₂H₁₄O₄

Average Molecular Weight

222.2372

Monoisotopic Molecular Weight

222.089208936

IUPAC Name

4,5-dimethoxy-6-[(1E)-prop-1-en-1-yl]-2H-1,3-benzodioxole

Traditional Name

4,5-dimethoxy-6-[(1E)-prop-1-en-1-yl]-2H-1,3-benzodioxole

CAS Registry Number

23731-63-7

SMILES

COC1=C(OC)C(\C=C\C)=CC2=C1OCO2

InChI Identifier

InChI=1S/C12H14O4/c1-4-5-8-6-9-11(16-7-15-9)12(14-3)10(8)13-2/h4-6H,7H2,1-3H3/b5-4+

InChI Key

OEDZKYGAFWDLGE-SNAWJCMRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Styrene
Anisole
Alkyl aryl ether
Benzenoid
Oxacycle
Ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029470)
Cytoplasm (HMDB: HMDB0029470)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029470)

Source

Endogenous

Endogenous (HMDB: HMDB0029470)

Plant

Plant (HMDB: HMDB0029470)

Exogenous

Food

Food (HMDB: HMDB0029470)

Herb and spice

Herb

Dill (FooDB: FOOD00013)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	55 - 56 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.5 g/L	ALOGPS
logP	2.33	ALOGPS
logP	2.4	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	36.92 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	60.11 m³·mol⁻¹	ChemAxon
Polarizability	23.46 Å³	ChemAxon
Number of Rings	2	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]+	154.862	31661259
DarkChem	[M-H]-	152.409	31661259
DeepCCS	[M+H]+	146.929	30932474
DeepCCS	[M-H]-	144.571	30932474
DeepCCS	[M-2H]-	178.716	30932474
DeepCCS	[M+Na]+	153.451	30932474
AllCCS	[M+H]+	147.8	32859911
AllCCS	[M+H-H2O]+	143.7	32859911
AllCCS	[M+NH4]+	151.6	32859911
AllCCS	[M+Na]+	152.7	32859911
AllCCS	[M-H]-	151.1	32859911
AllCCS	[M+Na-2H]-	151.2	32859911
AllCCS	[M+HCOO]-	151.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isodillapiole	COC1=C(OC)C(\C=C\C)=CC2=C1OCO2	2711.4	Standard polar	33892256
Isodillapiole	COC1=C(OC)C(\C=C\C)=CC2=C1OCO2	1644.6	Standard non polar	33892256
Isodillapiole	COC1=C(OC)C(\C=C\C)=CC2=C1OCO2	1738.4	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 - Isodillapiole GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-0930000000-6069adde538193b70df8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isodillapiole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isodillapiole 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 - Isodillapiole 10V, Positive-QTOF	splash10-00di-0190000000-f9dd56a0ac7f8384d63b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodillapiole 20V, Positive-QTOF	splash10-00dl-2490000000-df65b21d0e69bf4d928f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodillapiole 40V, Positive-QTOF	splash10-01rf-7900000000-84d371e0b66057d6db9e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodillapiole 10V, Negative-QTOF	splash10-00di-0090000000-7faf0affd7f482b00e1b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodillapiole 20V, Negative-QTOF	splash10-00di-0690000000-893e562c7f589f1f72ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodillapiole 40V, Negative-QTOF	splash10-0040-7900000000-dee081ca4c6c7ae28594	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodillapiole 10V, Positive-QTOF	splash10-00di-0090000000-434847f7ec0085e24b80	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodillapiole 20V, Positive-QTOF	splash10-00di-0090000000-2c359e32220fd3331a2d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodillapiole 40V, Positive-QTOF	splash10-05mx-9520000000-3568591f472f4e8f577c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodillapiole 10V, Negative-QTOF	splash10-00di-0090000000-e696c56af8179794e7ad	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodillapiole 20V, Negative-QTOF	splash10-00di-0980000000-44412be738aaa3f8ef2c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodillapiole 40V, Negative-QTOF	splash10-03fr-9600000000-97aa7763f6bae8f4dfc5	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB000592

KNApSAcK ID

Not Available

Chemspider ID

9610855

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11435991

PDB ID

Not Available

ChEBI ID

1156602

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 Isodillapiole (HMDB0029470)

MOL for HMDB0029470 (Isodillapiole)

3D MOL for HMDB0029470 (Isodillapiole)

3D SDF for HMDB0029470 (Isodillapiole)

3D-SDF for HMDB0029470 (Isodillapiole)

PDB for HMDB0029470 (Isodillapiole)

3D PDB for HMDB0029470 (Isodillapiole)

SMILES for HMDB0029470 (Isodillapiole)

INCHI for HMDB0029470 (Isodillapiole)

Structure for HMDB0029470 (Isodillapiole)

3D Structure for HMDB0029470 (Isodillapiole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra