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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:38 UTC

Update Date

2022-03-07 02:52:40 UTC

HMDB ID

HMDB0030722

Secondary Accession Numbers

HMDB30722

Metabolite Identification

Common Name

(E)-3,5-Dimethoxystilbene

Description

(E)-3,5-Dimethoxystilbene belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review very few articles have been published on (E)-3,5-Dimethoxystilbene.

Structure

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

HMDB0030722
     RDKit          3D
(E)-3,5-Dimethoxystilbene
 34 35  0  0  0  0  0  0  0  0999 V2000
   -4.5746    2.7261   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3702    2.6176   -1.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275    1.6236   -0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564    1.5336   -1.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876    0.5444   -1.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931    0.5116   -2.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    0.1031   -1.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858   -0.3522   -0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497   -1.2959   -0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308   -1.7257    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9140   -1.2590    1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8955   -0.3475    1.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298    0.0678    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6268   -0.3343   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7968   -0.2824    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0706   -1.2021    1.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323   -2.2564    1.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012    0.7085    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0281    3.7252   -0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2925    1.9070   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044    2.6529    0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0784    2.2825   -2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978    0.8572   -3.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816    0.1395   -2.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468   -1.7003   -1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0362   -2.4432    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4410   -1.5916    2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6123    0.0504    2.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    0.8122    0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202   -1.1619   -0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -3.0140    2.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734   -2.7505    0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693   -1.8819    2.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6102    0.7359    0.7644 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
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  5 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18  3  1  0
 13  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 17 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
M  END


  Mrv0541 05061305282D          

 18 19  0  0  0  0            999 V2000
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    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
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  2  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17  1  1  0  0  0  0
 17 15  1  0  0  0  0
 18  2  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030722

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C/C2=CC=CC=C2)=CC(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O2/c1-17-15-10-14(11-16(12-15)18-2)9-8-13-6-4-3-5-7-13/h3-12H,1-2H3/b9-8-

> <INCHI_KEY>
BIYGTLDPTJMNET-HJWRWDBZSA-N

> <FORMULA>
C16H16O2

> <MOLECULAR_WEIGHT>
240.297

> <EXACT_MASS>
240.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.750853751665545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dimethoxy-5-[(Z)-2-phenylethenyl]benzene

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
3.99774432

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.537862421334559

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
74.43920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dimethoxy-5-[(Z)-2-phenylethenyl]benzene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030722
     RDKit          3D
(E)-3,5-Dimethoxystilbene
 34 35  0  0  0  0  0  0  0  0999 V2000
   -4.5746    2.7261   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3702    2.6176   -1.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275    1.6236   -0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564    1.5336   -1.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876    0.5444   -1.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931    0.5116   -2.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    0.1031   -1.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858   -0.3522   -0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497   -1.2959   -0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308   -1.7257    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9140   -1.2590    1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8955   -0.3475    1.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298    0.0678    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6268   -0.3343   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7968   -0.2824    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0706   -1.2021    1.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323   -2.2564    1.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012    0.7085    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0281    3.7252   -0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2925    1.9070   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044    2.6529    0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0784    2.2825   -2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978    0.8572   -3.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816    0.1395   -2.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468   -1.7003   -1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0362   -2.4432    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4410   -1.5916    2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6123    0.0504    2.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    0.8122    0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202   -1.1619   -0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -3.0140    2.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734   -2.7505    0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693   -1.8819    2.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6102    0.7359    0.7644 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
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  5 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18  3  1  0
 13  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 17 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  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      13.337   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   13                                                       
CONECT    7    5   13                                                       
CONECT    8    9   13                                                       
CONECT    9    8   14                                                       
CONECT   10   14   15                                                       
CONECT   11   14   16                                                       
CONECT   12   15   16                                                       
CONECT   13    6    7    8                                                  
CONECT   14    9   10   11                                                  
CONECT   15   10   12   17                                                  
CONECT   16   11   12   18                                                  
CONECT   17    1   15                                                       
CONECT   18    2   16                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0030722
HETATM    1  C1  UNL     1      -4.575   2.726  -0.351  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.370   2.618  -1.062  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.428   1.624  -0.814  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.256   1.534  -1.519  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.288   0.544  -1.292  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.793   0.512  -2.200  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.960   0.103  -1.866  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.486  -0.352  -0.663  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.550  -1.296  -0.737  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.231  -1.726   0.374  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.914  -1.259   1.626  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.896  -0.347   1.738  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.230   0.068   0.612  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.627  -0.334  -0.291  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.797  -0.282   0.448  1.00  0.00           C  
HETATM   16  O2  UNL     1      -2.071  -1.202   1.445  1.00  0.00           O  
HETATM   17  C15 UNL     1      -1.232  -2.256   1.814  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.701   0.708   0.179  1.00  0.00           C  
HETATM   19  H1  UNL     1      -5.028   3.725  -0.513  1.00  0.00           H  
HETATM   20  H2  UNL     1      -5.293   1.907  -0.598  1.00  0.00           H  
HETATM   21  H3  UNL     1      -4.304   2.653   0.739  1.00  0.00           H  
HETATM   22  H4  UNL     1      -1.078   2.282  -2.301  1.00  0.00           H  
HETATM   23  H5  UNL     1       0.598   0.857  -3.251  1.00  0.00           H  
HETATM   24  H6  UNL     1       2.682   0.139  -2.754  1.00  0.00           H  
HETATM   25  H7  UNL     1       3.847  -1.700  -1.694  1.00  0.00           H  
HETATM   26  H8  UNL     1       5.036  -2.443   0.314  1.00  0.00           H  
HETATM   27  H9  UNL     1       4.441  -1.592   2.492  1.00  0.00           H  
HETATM   28  H10 UNL     1       2.612   0.050   2.726  1.00  0.00           H  
HETATM   29  H11 UNL     1       1.484   0.812   0.739  1.00  0.00           H  
HETATM   30  H12 UNL     1       0.020  -1.162  -0.073  1.00  0.00           H  
HETATM   31  H13 UNL     1      -1.878  -3.014   2.338  1.00  0.00           H  
HETATM   32  H14 UNL     1      -0.773  -2.751   0.931  1.00  0.00           H  
HETATM   33  H15 UNL     1      -0.469  -1.882   2.534  1.00  0.00           H  
HETATM   34  H16 UNL     1      -3.610   0.736   0.764  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3
CONECT    3    4    4   18
CONECT    4    5   22
CONECT    5    6   14   14
CONECT    6    7    7   23
CONECT    7    8   24
CONECT    8    9    9   13
CONECT    9   10   25
CONECT   10   11   11   26
CONECT   11   12   27
CONECT   12   13   13   28
CONECT   13   29
CONECT   14   15   30
CONECT   15   16   18   18
CONECT   16   17
CONECT   17   31   32   33
CONECT   18   34
END

HMDB0030722
     RDKit          3D
(E)-3,5-Dimethoxystilbene
 34 35  0  0  0  0  0  0  0  0999 V2000
   -4.5746    2.7261   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3702    2.6176   -1.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275    1.6236   -0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564    1.5336   -1.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876    0.5444   -1.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931    0.5116   -2.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    0.1031   -1.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858   -0.3522   -0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497   -1.2959   -0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308   -1.7257    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9140   -1.2590    1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8955   -0.3475    1.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298    0.0678    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6268   -0.3343   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7968   -0.2824    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0706   -1.2021    1.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323   -2.2564    1.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012    0.7085    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0281    3.7252   -0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2925    1.9070   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044    2.6529    0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0784    2.2825   -2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978    0.8572   -3.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816    0.1395   -2.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468   -1.7003   -1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0362   -2.4432    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4410   -1.5916    2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6123    0.0504    2.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    0.8122    0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202   -1.1619   -0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -3.0140    2.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734   -2.7505    0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693   -1.8819    2.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6102    0.7359    0.7644 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
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  5 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18  3  1  0
 13  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 17 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
cis-35-Dimethoxystilbene	HMDB

Chemical Formula

C₁₆H₁₆O₂

Average Molecular Weight

240.297

Monoisotopic Molecular Weight

240.115029756

IUPAC Name

1,3-dimethoxy-5-[(Z)-2-phenylethenyl]benzene

Traditional Name

1,3-dimethoxy-5-[(Z)-2-phenylethenyl]benzene

CAS Registry Number

21956-56-9

SMILES

COC1=CC(\C=C/C2=CC=CC=C2)=CC(OC)=C1

InChI Identifier

InChI=1S/C16H16O2/c1-17-15-10-14(11-16(12-15)18-2)9-8-13-6-4-3-5-7-13/h3-12H,1-2H3/b9-8-

InChI Key

BIYGTLDPTJMNET-HJWRWDBZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Dimethoxybenzene
M-dimethoxybenzene
Anisole
Phenol ether
Phenoxy compound
Styrene
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Ether
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030722)

Cellular substructure

Membrane (HMDB: HMDB0030722)

Source

Endogenous

Endogenous (HMDB: HMDB0030722)

Exogenous

Food

Food (HMDB: HMDB0030722)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	56 - 57 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.66 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	0.0014 g/L	ALOGPS
logP	4.47	ALOGPS
logP	4	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	74.44 m³·mol⁻¹	ChemAxon
Polarizability	26.75 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]+	159.178	31661259
DarkChem	[M-H]-	159.51	31661259
DeepCCS	[M+H]+	161.757	30932474
DeepCCS	[M-H]-	159.399	30932474
DeepCCS	[M-2H]-	192.285	30932474
DeepCCS	[M+Na]+	167.85	30932474
AllCCS	[M+H]+	154.1	32859911
AllCCS	[M+H-H2O]+	149.9	32859911
AllCCS	[M+NH4]+	158.0	32859911
AllCCS	[M+Na]+	159.1	32859911
AllCCS	[M-H]-	158.4	32859911
AllCCS	[M+Na-2H]-	158.1	32859911
AllCCS	[M+HCOO]-	157.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E)-3,5-Dimethoxystilbene	COC1=CC(\C=C/C2=CC=CC=C2)=CC(OC)=C1	3393.9	Standard polar	33892256
(E)-3,5-Dimethoxystilbene	COC1=CC(\C=C/C2=CC=CC=C2)=CC(OC)=C1	2167.2	Standard non polar	33892256
(E)-3,5-Dimethoxystilbene	COC1=CC(\C=C/C2=CC=CC=C2)=CC(OC)=C1	2199.7	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 - (E)-3,5-Dimethoxystilbene GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-1490000000-603459f9c8487b85fbcd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-3,5-Dimethoxystilbene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-3,5-Dimethoxystilbene 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 - (E)-3,5-Dimethoxystilbene 10V, Positive-QTOF	splash10-0006-0090000000-1e146e3461e84d69aee6	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3,5-Dimethoxystilbene 20V, Positive-QTOF	splash10-0006-0390000000-294af98cc65cdbc3132d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3,5-Dimethoxystilbene 40V, Positive-QTOF	splash10-0ufr-2920000000-acdef3f1cd0f4f01e607	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3,5-Dimethoxystilbene 10V, Negative-QTOF	splash10-000i-0090000000-c7cfb2e577017fe40580	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3,5-Dimethoxystilbene 20V, Negative-QTOF	splash10-000i-0290000000-e7360d89c0380b927909	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3,5-Dimethoxystilbene 40V, Negative-QTOF	splash10-05gl-3950000000-145b995ef7fb6235a272	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3,5-Dimethoxystilbene 10V, Negative-QTOF	splash10-000i-0090000000-542358ca49c8d7c09542	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3,5-Dimethoxystilbene 20V, Negative-QTOF	splash10-000i-0090000000-25379c709aa8a3492ffc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3,5-Dimethoxystilbene 40V, Negative-QTOF	splash10-004l-0900000000-c2ca3be52de910c91db8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3,5-Dimethoxystilbene 10V, Positive-QTOF	splash10-0006-0090000000-216ee17233bbc459995b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3,5-Dimethoxystilbene 20V, Positive-QTOF	splash10-0006-1490000000-e82dd585abecfa03215d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3,5-Dimethoxystilbene 40V, Positive-QTOF	splash10-004i-2940000000-0181eae950ce0b891a1b	2021-09-25	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

FDB002646

KNApSAcK ID

Not Available

Chemspider ID

18553490

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13556468

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1822251

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 (E)-3,5-Dimethoxystilbene (HMDB0030722)

MOL for HMDB0030722 ((E)-3,5-Dimethoxystilbene)

3D MOL for HMDB0030722 ((E)-3,5-Dimethoxystilbene)

3D SDF for HMDB0030722 ((E)-3,5-Dimethoxystilbene)

3D-SDF for HMDB0030722 ((E)-3,5-Dimethoxystilbene)

PDB for HMDB0030722 ((E)-3,5-Dimethoxystilbene)

3D PDB for HMDB0030722 ((E)-3,5-Dimethoxystilbene)

SMILES for HMDB0030722 ((E)-3,5-Dimethoxystilbene)

INCHI for HMDB0030722 ((E)-3,5-Dimethoxystilbene)

Structure for HMDB0030722 ((E)-3,5-Dimethoxystilbene)

3D Structure for HMDB0030722 ((E)-3,5-Dimethoxystilbene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra