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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:42 UTC

Update Date

2022-03-07 02:53:35 UTC

HMDB ID

HMDB0033096

Secondary Accession Numbers

HMDB33096

Metabolite Identification

Common Name

Apional

Description

Apional 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. Apional has been detected, but not quantified in, herbs and spices. This could make apional a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Apional.

Structure

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

HMDB0033096
     RDKit          3D
Apional
 29 30  0  0  0  0  0  0  0  0999 V2000
   -1.0394    3.6258   -0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766    2.4370   -0.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2283    1.2078   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346    1.0415   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843   -0.1935   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181   -0.3966    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    0.5344    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4574    0.2581    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2627    1.2140    0.1196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903   -1.2817    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   -2.5358    0.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082   -2.9001    1.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564   -1.1527   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526    0.1167   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300   -0.0007   -0.3920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8448   -1.2648    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6428   -2.0090    0.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505    3.6214   -1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014    3.7083   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527    4.4764   -0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    1.9184   -0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.4075    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191    1.5418   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388   -0.7327    0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4599   -3.2543    2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180   -3.6558    1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152   -1.9861    2.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6376   -1.6971   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458   -1.2333    1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  5 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 14  3  1  0
 17 13  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 16 28  1  0
 16 29  1  0
M  END

  Mrv0541 05061306552D          

 17 18  0  0  0  0            999 V2000
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  8  4  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  5  2  0  0  0  0
 14  1  1  0  0  0  0
 14  9  1  0  0  0  0
 15  2  1  0  0  0  0
 15 10  1  0  0  0  0
 16  7  1  0  0  0  0
 16 11  1  0  0  0  0
 17  7  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033096

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2OCOC2=C(OC)C(\C=C\C=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12O5/c1-14-9-6-8(4-3-5-13)10(15-2)12-11(9)16-7-17-12/h3-6H,7H2,1-2H3/b4-3+

> <INCHI_KEY>
WTHYSOXPCHPBOG-ONEGZZNKSA-N

> <FORMULA>
C12H12O5

> <MOLECULAR_WEIGHT>
236.2207

> <EXACT_MASS>
236.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
23.569241188752777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(4,7-dimethoxy-2H-1,3-benzodioxol-5-yl)prop-2-enal

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.2853609439999996

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.263321963899147

> <JCHEM_POLAR_SURFACE_AREA>
53.99000000000001

> <JCHEM_REFRACTIVITY>
60.82780000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(4,7-dimethoxy-2H-1,3-benzodioxol-5-yl)prop-2-enal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033096
     RDKit          3D
Apional
 29 30  0  0  0  0  0  0  0  0999 V2000
   -1.0394    3.6258   -0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766    2.4370   -0.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2283    1.2078   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346    1.0415   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843   -0.1935   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181   -0.3966    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    0.5344    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4574    0.2581    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2627    1.2140    0.1196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903   -1.2817    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   -2.5358    0.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082   -2.9001    1.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564   -1.1527   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526    0.1167   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300   -0.0007   -0.3920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8448   -1.2648    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6428   -2.0090    0.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505    3.6214   -1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014    3.7083   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527    4.4764   -0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    1.9184   -0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.4075    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191    1.5418   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388   -0.7327    0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4599   -3.2543    2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180   -3.6558    1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152   -1.9861    2.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6376   -1.6971   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458   -1.2333    1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  5 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 14  3  1  0
 17 13  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 16 28  1  0
 16 29  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       3.590  -1.007   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.590   6.693   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.925   6.693   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.925   8.233   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.924  -0.237   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.924   5.923   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   15                                                            
CONECT    3    4    5                                                       
CONECT    4    3    8                                                       
CONECT    5    3   13                                                       
CONECT    6    8    9                                                       
CONECT    7   16   17                                                       
CONECT    8    4    6   10                                                  
CONECT    9    6   11   14                                                  
CONECT   10    8   12   15                                                  
CONECT   11    9   12   16                                                  
CONECT   12   10   11   17                                                  
CONECT   13    5                                                            
CONECT   14    1    9                                                       
CONECT   15    2   10                                                       
CONECT   16    7   11                                                       
CONECT   17    7   12                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0033096
HETATM    1  C1  UNL     1      -1.039   3.626  -0.825  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.777   2.437  -0.679  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.228   1.208  -0.419  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.135   1.042  -0.277  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.684  -0.194  -0.016  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.118  -0.397   0.139  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.037   0.534   0.053  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.457   0.258   0.219  1.00  0.00           C  
HETATM    9  O2  UNL     1       5.263   1.214   0.120  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.190  -1.282   0.101  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.358  -2.536   0.365  1.00  0.00           O  
HETATM   12  C9  UNL     1       0.508  -2.900   1.724  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.556  -1.153  -0.035  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.053   0.117  -0.298  1.00  0.00           C  
HETATM   15  O4  UNL     1      -3.430  -0.001  -0.392  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.845  -1.265   0.094  1.00  0.00           C  
HETATM   17  O5  UNL     1      -2.643  -2.009   0.023  1.00  0.00           O  
HETATM   18  H1  UNL     1      -0.551   3.621  -1.826  1.00  0.00           H  
HETATM   19  H2  UNL     1      -0.201   3.708  -0.087  1.00  0.00           H  
HETATM   20  H3  UNL     1      -1.753   4.476  -0.741  1.00  0.00           H  
HETATM   21  H4  UNL     1       0.758   1.918  -0.378  1.00  0.00           H  
HETATM   22  H5  UNL     1       2.500  -1.407   0.347  1.00  0.00           H  
HETATM   23  H6  UNL     1       2.719   1.542  -0.149  1.00  0.00           H  
HETATM   24  H7  UNL     1       4.839  -0.733   0.424  1.00  0.00           H  
HETATM   25  H8  UNL     1      -0.460  -3.254   2.159  1.00  0.00           H  
HETATM   26  H9  UNL     1       1.318  -3.656   1.835  1.00  0.00           H  
HETATM   27  H10 UNL     1       0.815  -1.986   2.292  1.00  0.00           H  
HETATM   28  H11 UNL     1      -4.638  -1.697  -0.550  1.00  0.00           H  
HETATM   29  H12 UNL     1      -4.146  -1.233   1.163  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3
CONECT    3    4    4   14
CONECT    4    5   21
CONECT    5    6   10   10
CONECT    6    7    7   22
CONECT    7    8   23
CONECT    8    9    9   24
CONECT   10   11   13
CONECT   11   12
CONECT   12   25   26   27
CONECT   13   14   14   17
CONECT   14   15
CONECT   15   16
CONECT   16   17   28   29
END

HMDB0033096
     RDKit          3D
Apional
 29 30  0  0  0  0  0  0  0  0999 V2000
   -1.0394    3.6258   -0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766    2.4370   -0.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2283    1.2078   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346    1.0415   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843   -0.1935   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181   -0.3966    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    0.5344    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4574    0.2581    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2627    1.2140    0.1196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903   -1.2817    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   -2.5358    0.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082   -2.9001    1.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564   -1.1527   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526    0.1167   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300   -0.0007   -0.3920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8448   -1.2648    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6428   -2.0090    0.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505    3.6214   -1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014    3.7083   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527    4.4764   -0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    1.9184   -0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.4075    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191    1.5418   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388   -0.7327    0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4599   -3.2543    2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180   -3.6558    1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152   -1.9861    2.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6376   -1.6971   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458   -1.2333    1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  5 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 14  3  1  0
 17 13  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 16 28  1  0
 16 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,5-Dimethoxy-3,4-methylenedioxycinnamaldehyde	HMDB
3-(2,5-Dimethoxy-3,4-methylenedioxyphenyl)-2-propenal	HMDB

Chemical Formula

C₁₂H₁₂O₅

Average Molecular Weight

236.2207

Monoisotopic Molecular Weight

236.068473494

IUPAC Name

(2E)-3-(4,7-dimethoxy-2H-1,3-benzodioxol-5-yl)prop-2-enal

Traditional Name

(2E)-3-(4,7-dimethoxy-2H-1,3-benzodioxol-5-yl)prop-2-enal

CAS Registry Number

Not Available

SMILES

COC1=C2OCOC2=C(OC)C(\C=C\C=O)=C1

InChI Identifier

InChI=1S/C12H12O5/c1-14-9-6-8(4-3-5-13)10(15-2)12-11(9)16-7-17-12/h3-6H,7H2,1-2H3/b4-3+

InChI Key

WTHYSOXPCHPBOG-ONEGZZNKSA-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
Anisole
Styrene
Alkyl aryl ether
Benzenoid
Enal
Alpha,beta-unsaturated aldehyde
Oxacycle
Ether
Acetal
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aldehyde
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033096)
Cytoplasm (HMDB: HMDB0033096)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033096)

Source

Exogenous

Exogenous (HMDB: HMDB0033096)

Food

Food (HMDB: HMDB0033096)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0033096)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033096)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	99 °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	0.49 g/L	ALOGPS
logP	1.69	ALOGPS
logP	1.29	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	53.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	60.83 m³·mol⁻¹	ChemAxon
Polarizability	23.57 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	156.977	31661259
DarkChem	[M-H]-	155.545	31661259
DeepCCS	[M+H]+	153.951	30932474
DeepCCS	[M-H]-	151.593	30932474
DeepCCS	[M-2H]-	184.485	30932474
DeepCCS	[M+Na]+	160.044	30932474
AllCCS	[M+H]+	151.4	32859911
AllCCS	[M+H-H2O]+	147.5	32859911
AllCCS	[M+NH4]+	155.1	32859911
AllCCS	[M+Na]+	156.2	32859911
AllCCS	[M-H]-	153.0	32859911
AllCCS	[M+Na-2H]-	152.9	32859911
AllCCS	[M+HCOO]-	152.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Apional	COC1=C2OCOC2=C(OC)C(\C=C\C=O)=C1	3321.3	Standard polar	33892256
Apional	COC1=C2OCOC2=C(OC)C(\C=C\C=O)=C1	1889.2	Standard non polar	33892256
Apional	COC1=C2OCOC2=C(OC)C(\C=C\C=O)=C1	2115.3	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 - Apional GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-1790000000-e62cd033e8bcc0cda764	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apional 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 - Apional 10V, Positive-QTOF	splash10-000i-0090000000-3ddbd8bfada8ed64fe1c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apional 20V, Positive-QTOF	splash10-052r-1190000000-41882ddbd874d8448322	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apional 40V, Positive-QTOF	splash10-06vi-2900000000-359af706523331e8ee2f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apional 10V, Negative-QTOF	splash10-000i-0090000000-d0220216d0185d6f5d3d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apional 20V, Negative-QTOF	splash10-000i-0390000000-9eadd279a082e06a10ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apional 40V, Negative-QTOF	splash10-0bu0-1900000000-9cf03eb0070ee0cfea02	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apional 10V, Positive-QTOF	splash10-000i-0090000000-94c44165e722b5c2ac94	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apional 20V, Positive-QTOF	splash10-000i-0190000000-ca4ac42810eac133f711	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apional 40V, Positive-QTOF	splash10-0ap3-6980000000-287a2333d54a48aa5377	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apional 10V, Negative-QTOF	splash10-052r-0090000000-14ff836eb46beeaee4d6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apional 20V, Negative-QTOF	splash10-0a70-0690000000-aad8b2e3e71ca7d833e7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apional 40V, Negative-QTOF	splash10-00fr-6920000000-e7ecd53c8d4a65ec8333	2021-09-23	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

FDB011091

KNApSAcK ID

Not Available

Chemspider ID

8118382

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9942770

PDB ID

Not Available

ChEBI ID

174212

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 Apional (HMDB0033096)

MOL for HMDB0033096 (Apional)

3D MOL for HMDB0033096 (Apional)

3D SDF for HMDB0033096 (Apional)

3D-SDF for HMDB0033096 (Apional)

PDB for HMDB0033096 (Apional)

3D PDB for HMDB0033096 (Apional)

SMILES for HMDB0033096 (Apional)

INCHI for HMDB0033096 (Apional)

Structure for HMDB0033096 (Apional)

3D Structure for HMDB0033096 (Apional)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra