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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:53:15 UTC

Update Date

2022-03-07 02:55:49 UTC

HMDB ID

HMDB0038563

Secondary Accession Numbers

HMDB38563

Metabolite Identification

Common Name

(Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal

Description

(Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal has been detected, but not quantified in, herbs and spices and root vegetables. This could make (Z)-3-(2,4,5-trimethoxyphenyl)-2-propenal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal.

Structure

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

HMDB0038563
     RDKit          3D
(Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal
 30 30  0  0  0  0  0  0  0  0999 V2000
    1.2100   -3.0733   -1.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292   -2.0859   -0.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815   -0.9877   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738   -0.9093   -1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401    0.1397   -0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5214    0.2471   -1.6624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8863   -0.7187   -2.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080    1.0974   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646    2.1663    0.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223    3.1575    1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898    1.0045    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   -0.0234    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500   -0.2184    1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334    0.2014    2.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9194    0.9290    3.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031    1.2932    4.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191   -2.7033   -2.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1607   -3.4110   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8697   -3.9499   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561   -1.6555   -1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024   -0.7791   -3.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320   -0.4413   -3.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9871   -1.7343   -2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390    3.6020    0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2976    3.9651    1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388    2.6510    2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.8091    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1093   -0.7880    0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983   -0.0212    2.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103    1.2369    3.1516 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  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 12  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
M  END

  Mrv0541 05061310322D          

 16 16  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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    0.0000    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
    0.0000    0.8250    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13  6  2  0  0  0  0
 14  1  1  0  0  0  0
 14 10  1  0  0  0  0
 15  2  1  0  0  0  0
 15 11  1  0  0  0  0
 16  3  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038563

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
DNAVOCNYHNNEQI-PLNGDYQASA-N

> <FORMULA>
C12H14O4

> <MOLECULAR_WEIGHT>
222.2372

> <EXACT_MASS>
222.089208936

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.016183475035977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3-(2,4,5-trimethoxyphenyl)prop-2-enal

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
1.5044562106666661

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.235817844399912

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
61.52410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-(2,4,5-trimethoxyphenyl)prop-2-enal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038563
     RDKit          3D
(Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal
 30 30  0  0  0  0  0  0  0  0999 V2000
    1.2100   -3.0733   -1.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292   -2.0859   -0.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815   -0.9877   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738   -0.9093   -1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401    0.1397   -0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5214    0.2471   -1.6624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8863   -0.7187   -2.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080    1.0974   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646    2.1663    0.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223    3.1575    1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898    1.0045    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   -0.0234    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500   -0.2184    1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334    0.2014    2.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9194    0.9290    3.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031    1.2932    4.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191   -2.7033   -2.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1607   -3.4110   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8697   -3.9499   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561   -1.6555   -1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024   -0.7791   -3.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320   -0.4413   -3.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9871   -1.7343   -2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390    3.6020    0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2976    3.9651    1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388    2.6510    2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.8091    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1093   -0.7880    0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983   -0.0212    2.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103    1.2369    3.1516 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  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 12  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 13 28  1  0
 14 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      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4    5    6                                                       
CONECT    5    4    9                                                       
CONECT    6    4   13                                                       
CONECT    7    9   11                                                       
CONECT    8   10   12                                                       
CONECT    9    5    7   10                                                  
CONECT   10    8    9   14                                                  
CONECT   11    7   12   15                                                  
CONECT   12    8   11   16                                                  
CONECT   13    6                                                            
CONECT   14    1   10                                                       
CONECT   15    2   11                                                       
CONECT   16    3   12                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0038563
HETATM    1  C1  UNL     1       1.210  -3.073  -1.601  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.529  -2.086  -0.664  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.682  -0.988  -0.427  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.474  -0.909  -1.142  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.340   0.140  -0.953  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.521   0.247  -1.662  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.886  -0.719  -2.611  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.008   1.097  -0.032  1.00  0.00           C  
HETATM    9  O3  UNL     1      -1.865   2.166   0.178  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.522   3.158   1.131  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.190   1.004   0.699  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.066  -0.023   0.537  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.350  -0.218   1.127  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.733   0.201   2.284  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.919   0.929   3.188  1.00  0.00           C  
HETATM   16  O4  UNL     1       2.503   1.293   4.284  1.00  0.00           O  
HETATM   17  H1  UNL     1       1.219  -2.703  -2.645  1.00  0.00           H  
HETATM   18  H2  UNL     1       0.161  -3.411  -1.396  1.00  0.00           H  
HETATM   19  H3  UNL     1       1.870  -3.950  -1.565  1.00  0.00           H  
HETATM   20  H4  UNL     1      -0.756  -1.655  -1.876  1.00  0.00           H  
HETATM   21  H5  UNL     1      -2.102  -0.779  -3.396  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.832  -0.441  -3.109  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.987  -1.734  -2.184  1.00  0.00           H  
HETATM   24  H8  UNL     1      -0.539   3.602   0.963  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.298   3.965   1.105  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.539   2.651   2.128  1.00  0.00           H  
HETATM   27  H11 UNL     1       0.420   1.809   1.349  1.00  0.00           H  
HETATM   28  H12 UNL     1       3.109  -0.788   0.521  1.00  0.00           H  
HETATM   29  H13 UNL     1       3.798  -0.021   2.615  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.910   1.237   3.152  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3
CONECT    3    4    4   12
CONECT    4    5   20
CONECT    5    6    8    8
CONECT    6    7
CONECT    7   21   22   23
CONECT    8    9   11
CONECT    9   10
CONECT   10   24   25   26
CONECT   11   12   12   27
CONECT   12   13
CONECT   13   14   14   28
CONECT   14   15   29
CONECT   15   16   16   30
END

HMDB0038563
     RDKit          3D
(Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal
 30 30  0  0  0  0  0  0  0  0999 V2000
    1.2100   -3.0733   -1.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292   -2.0859   -0.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815   -0.9877   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738   -0.9093   -1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401    0.1397   -0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5214    0.2471   -1.6624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8863   -0.7187   -2.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080    1.0974   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646    2.1663    0.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223    3.1575    1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898    1.0045    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   -0.0234    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500   -0.2184    1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334    0.2014    2.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9194    0.9290    3.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031    1.2932    4.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191   -2.7033   -2.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1607   -3.4110   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8697   -3.9499   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561   -1.6555   -1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024   -0.7791   -3.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320   -0.4413   -3.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9871   -1.7343   -2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390    3.6020    0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2976    3.9651    1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388    2.6510    2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.8091    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1093   -0.7880    0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983   -0.0212    2.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103    1.2369    3.1516 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  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 12  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₁₄O₄

Average Molecular Weight

222.2372

Monoisotopic Molecular Weight

222.089208936

IUPAC Name

(2Z)-3-(2,4,5-trimethoxyphenyl)prop-2-enal

Traditional Name

(2Z)-3-(2,4,5-trimethoxyphenyl)prop-2-enal

CAS Registry Number

99217-07-9

SMILES

COC1=CC(OC)=C(OC)C=C1\C=C/C=O

InChI Identifier

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

InChI Key

DNAVOCNYHNNEQI-PLNGDYQASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamaldehydes

Sub Class

Not Available

Direct Parent

Cinnamaldehydes

Alternative Parents

Substituents

Cinnamaldehyde
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated aldehyde
Enal
Ether
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aldehyde
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038563)
Cytoplasm (HMDB: HMDB0038563)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038563)

Source

Exogenous

Exogenous (HMDB: HMDB0038563)

Food

Food (HMDB: HMDB0038563)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0038563)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038563)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	85 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1608 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	0.087 g/L	ALOGPS
logP	2.17	ALOGPS
logP	1.5	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	61.52 m³·mol⁻¹	ChemAxon
Polarizability	23.02 Å³	ChemAxon
Number of Rings	1	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]+	155.936	31661259
DarkChem	[M-H]-	153.642	31661259
DeepCCS	[M+H]+	150.882	30932474
DeepCCS	[M-H]-	148.524	30932474
DeepCCS	[M-2H]-	182.4	30932474
DeepCCS	[M+Na]+	157.716	30932474
AllCCS	[M+H]+	150.0	32859911
AllCCS	[M+H-H2O]+	146.0	32859911
AllCCS	[M+NH4]+	153.7	32859911
AllCCS	[M+Na]+	154.8	32859911
AllCCS	[M-H]-	151.2	32859911
AllCCS	[M+Na-2H]-	151.6	32859911
AllCCS	[M+HCOO]-	152.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal	COC1=CC(OC)=C(OC)C=C1\C=C/C=O	3028.3	Standard polar	33892256
(Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal	COC1=CC(OC)=C(OC)C=C1\C=C/C=O	1851.7	Standard non polar	33892256
(Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal	COC1=CC(OC)=C(OC)C=C1\C=C/C=O	1980.2	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 - (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-1930000000-d65f841142530961df93	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal 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 - (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal 10V, Positive-QTOF	splash10-00di-0290000000-a65c4dfc0b102f2876ea	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal 20V, Positive-QTOF	splash10-00di-2790000000-f89a3141c0c1a93e80fb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal 40V, Positive-QTOF	splash10-08ic-3900000000-fa0a6e320fec83a9943f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal 10V, Negative-QTOF	splash10-00di-0090000000-8e4c91d3a5628a637103	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal 20V, Negative-QTOF	splash10-074i-0970000000-df61384ae28725f3d03c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal 40V, Negative-QTOF	splash10-0a6s-3900000000-4eec42b1e1217c2178f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal 10V, Positive-QTOF	splash10-00di-0090000000-434847f7ec0085e24b80	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal 20V, Positive-QTOF	splash10-009t-0930000000-37e1dd0afc027b077bf9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal 40V, Positive-QTOF	splash10-00pi-2900000000-8c246c21982b32c03c53	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal 10V, Negative-QTOF	splash10-00di-0490000000-8d9b5d361a140cc7cbca	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal 20V, Negative-QTOF	splash10-004l-0920000000-faebfcc75d5586577ebd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal 40V, Negative-QTOF	splash10-00vi-3910000000-652b8f13c464503414b1	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

FDB017950

KNApSAcK ID

Not Available

Chemspider ID

25028478

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46906714

PDB ID

Not Available

ChEBI ID

174139

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1869401

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 (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal (HMDB0038563)

MOL for HMDB0038563 ((Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal)

3D MOL for HMDB0038563 ((Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal)

3D SDF for HMDB0038563 ((Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal)

3D-SDF for HMDB0038563 ((Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal)

PDB for HMDB0038563 ((Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal)

3D PDB for HMDB0038563 ((Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal)

SMILES for HMDB0038563 ((Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal)

INCHI for HMDB0038563 ((Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal)

Structure for HMDB0038563 ((Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal)

3D Structure for HMDB0038563 ((Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra