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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:25:52 UTC

Update Date

2022-03-07 02:54:30 UTC

HMDB ID

HMDB0035443

Secondary Accession Numbers

HMDB35443

Metabolite Identification

Common Name

(E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene

Description

(E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof (E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene has been detected, but not quantified in, herbs and spices. This could make (e,e)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene.

Structure

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

HMDB0035443
     RDKit          3D
(E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene
 44 45  0  0  0  0  0  0  0  0999 V2000
   -8.9570    0.1645   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0576   -0.1338   -1.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6904   -0.1040   -0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1174    0.2016    0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7483    0.2274    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9074   -0.0668   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560   -0.0685   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955    0.2090    0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917    0.1946    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554   -0.1647   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7612   -0.1960   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606    0.0654    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9242    0.0428    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7265   -0.2533   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0991   -0.2666   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7318    0.0250    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1377    0.0101    0.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9202   -0.3006   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9673    0.3249    1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5915    0.3360    1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4870   -0.3777   -1.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8501   -0.3997   -1.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9691    0.4189   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0010   -0.6834    0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6196    1.0625    0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7813    0.4348    1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3425    0.4769    1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826   -0.3203   -1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3629    0.4551    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425   -0.5869    1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030    1.1972    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072   -1.1780   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0465    0.5248   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459   -0.4454   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9257    0.3110    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2638   -0.4859   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200   -0.5085   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9633   -0.0420   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7675   -1.3531   -0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5720    0.3355   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4649    0.5539    2.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0133    0.5796    2.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8269   -0.6162   -2.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2744   -0.6496   -2.9022 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
  6 21  1  0
 21 22  2  0
 22  3  1  0
 20 13  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
M  END

  Mrv0541 05061308282D          

 22 23  0  0  0  0            999 V2000
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    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
   -3.5724    3.7125    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
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    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
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -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
   -3.5724    4.5375    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
   -3.5724    6.1875    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
   -3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  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
  8  6  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 17  7  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18  8  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20 15  2  0  0  0  0
 20 16  1  0  0  0  0
 21  1  1  0  0  0  0
 21 19  1  0  0  0  0
 22  2  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035443

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O2/c1-21-19-13-9-17(10-14-19)7-5-3-4-6-8-18-11-15-20(22-2)16-12-18/h5-16H,3-4H2,1-2H3/b7-5+,8-6+

> <INCHI_KEY>
FWOYMKXDIXNXIC-KQQUZDAGSA-N

> <FORMULA>
C20H22O2

> <MOLECULAR_WEIGHT>
294.3875

> <EXACT_MASS>
294.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.58721794324175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methoxy-4-[(1E,5E)-6-(4-methoxyphenyl)hexa-1,5-dien-1-yl]benzene

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
5.4140973233333325

> <ALOGPS_LOGS>
-6.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.521421764804378

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
93.95980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methoxy-4-[(1E,5E)-6-(4-methoxyphenyl)hexa-1,5-dien-1-yl]benzene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0035443
     RDKit          3D
(E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene
 44 45  0  0  0  0  0  0  0  0999 V2000
   -8.9570    0.1645   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0576   -0.1338   -1.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6904   -0.1040   -0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1174    0.2016    0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7483    0.2274    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9074   -0.0668   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560   -0.0685   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955    0.2090    0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917    0.1946    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554   -0.1647   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7612   -0.1960   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606    0.0654    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9242    0.0428    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7265   -0.2533   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0991   -0.2666   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7318    0.0250    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1377    0.0101    0.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9202   -0.3006   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9673    0.3249    1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5915    0.3360    1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4870   -0.3777   -1.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8501   -0.3997   -1.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9691    0.4189   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0010   -0.6834    0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6196    1.0625    0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7813    0.4348    1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3425    0.4769    1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826   -0.3203   -1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3629    0.4551    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425   -0.5869    1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030    1.1972    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072   -1.1780   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0465    0.5248   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459   -0.4454   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9257    0.3110    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2638   -0.4859   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200   -0.5085   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9633   -0.0420   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7675   -1.3531   -0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5720    0.3355   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4649    0.5539    2.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0133    0.5796    2.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8269   -0.6162   -2.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2744   -0.6496   -2.9022 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
  6 21  1  0
 21 22  2  0
 22  3  1  0
 20 13  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  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      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.668  13.090   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -10.669  -4.620   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   17                                                       
CONECT    8    6   18                                                       
CONECT    9   13   17                                                       
CONECT   10   14   17                                                       
CONECT   11   15   18                                                       
CONECT   12   16   18                                                       
CONECT   13    9   19                                                       
CONECT   14   10   19                                                       
CONECT   15   11   20                                                       
CONECT   16   12   20                                                       
CONECT   17    7    9   10                                                  
CONECT   18    8   11   12                                                  
CONECT   19   13   14   21                                                  
CONECT   20   15   16   22                                                  
CONECT   21    1   19                                                       
CONECT   22    2   20                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0035443
HETATM    1  C1  UNL     1      -8.957   0.165  -0.036  1.00  0.00           C  
HETATM    2  O1  UNL     1      -8.058  -0.134  -1.093  1.00  0.00           O  
HETATM    3  C2  UNL     1      -6.690  -0.104  -0.865  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.117   0.202   0.343  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.748   0.227   0.556  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.907  -0.067  -0.491  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.456  -0.068  -0.375  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.795   0.209   0.733  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.292   0.195   0.805  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.255  -0.165  -0.537  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.761  -0.196  -0.522  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.461   0.065   0.553  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.924   0.043   0.597  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.726  -0.253  -0.476  1.00  0.00           C  
HETATM   15  C14 UNL     1       6.099  -0.267  -0.404  1.00  0.00           C  
HETATM   16  C15 UNL     1       6.732   0.025   0.782  1.00  0.00           C  
HETATM   17  O2  UNL     1       8.138   0.010   0.851  1.00  0.00           O  
HETATM   18  C16 UNL     1       8.920  -0.301  -0.281  1.00  0.00           C  
HETATM   19  C17 UNL     1       5.967   0.325   1.873  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.591   0.336   1.792  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.487  -0.378  -1.720  1.00  0.00           C  
HETATM   22  C20 UNL     1      -5.850  -0.400  -1.918  1.00  0.00           C  
HETATM   23  H1  UNL     1      -9.969   0.419  -0.433  1.00  0.00           H  
HETATM   24  H2  UNL     1      -9.001  -0.683   0.687  1.00  0.00           H  
HETATM   25  H3  UNL     1      -8.620   1.062   0.551  1.00  0.00           H  
HETATM   26  H4  UNL     1      -6.781   0.435   1.173  1.00  0.00           H  
HETATM   27  H5  UNL     1      -4.342   0.477   1.537  1.00  0.00           H  
HETATM   28  H6  UNL     1      -1.883  -0.320  -1.281  1.00  0.00           H  
HETATM   29  H7  UNL     1      -2.363   0.455   1.620  1.00  0.00           H  
HETATM   30  H8  UNL     1      -0.043  -0.587   1.547  1.00  0.00           H  
HETATM   31  H9  UNL     1       0.103   1.197   1.075  1.00  0.00           H  
HETATM   32  H10 UNL     1      -0.107  -1.178  -0.804  1.00  0.00           H  
HETATM   33  H11 UNL     1      -0.047   0.525  -1.337  1.00  0.00           H  
HETATM   34  H12 UNL     1       2.246  -0.445  -1.443  1.00  0.00           H  
HETATM   35  H13 UNL     1       1.926   0.311   1.455  1.00  0.00           H  
HETATM   36  H14 UNL     1       4.264  -0.486  -1.418  1.00  0.00           H  
HETATM   37  H15 UNL     1       6.720  -0.509  -1.284  1.00  0.00           H  
HETATM   38  H16 UNL     1       9.963  -0.042  -0.090  1.00  0.00           H  
HETATM   39  H17 UNL     1       8.767  -1.353  -0.617  1.00  0.00           H  
HETATM   40  H18 UNL     1       8.572   0.335  -1.120  1.00  0.00           H  
HETATM   41  H19 UNL     1       6.465   0.554   2.804  1.00  0.00           H  
HETATM   42  H20 UNL     1       4.013   0.580   2.682  1.00  0.00           H  
HETATM   43  H21 UNL     1      -3.827  -0.616  -2.570  1.00  0.00           H  
HETATM   44  H22 UNL     1      -6.274  -0.650  -2.902  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4    4   22
CONECT    4    5   26
CONECT    5    6    6   27
CONECT    6    7   21
CONECT    7    8    8   28
CONECT    8    9   29
CONECT    9   10   30   31
CONECT   10   11   32   33
CONECT   11   12   12   34
CONECT   12   13   35
CONECT   13   14   14   20
CONECT   14   15   36
CONECT   15   16   16   37
CONECT   16   17   19
CONECT   17   18
CONECT   18   38   39   40
CONECT   19   20   20   41
CONECT   20   42
CONECT   21   22   22   43
CONECT   22   44
END

HMDB0035443
     RDKit          3D
(E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene
 44 45  0  0  0  0  0  0  0  0999 V2000
   -8.9570    0.1645   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0576   -0.1338   -1.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6904   -0.1040   -0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1174    0.2016    0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7483    0.2274    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9074   -0.0668   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560   -0.0685   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955    0.2090    0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917    0.1946    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554   -0.1647   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7612   -0.1960   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606    0.0654    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9242    0.0428    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7265   -0.2533   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0991   -0.2666   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7318    0.0250    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1377    0.0101    0.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9202   -0.3006   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9673    0.3249    1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5915    0.3360    1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4870   -0.3777   -1.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8501   -0.3997   -1.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9691    0.4189   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0010   -0.6834    0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6196    1.0625    0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7813    0.4348    1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3425    0.4769    1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826   -0.3203   -1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3629    0.4551    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425   -0.5869    1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030    1.1972    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072   -1.1780   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0465    0.5248   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459   -0.4454   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9257    0.3110    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2638   -0.4859   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200   -0.5085   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9633   -0.0420   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7675   -1.3531   -0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5720    0.3355   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4649    0.5539    2.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0133    0.5796    2.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8269   -0.6162   -2.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2744   -0.6496   -2.9022 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
  6 21  1  0
 21 22  2  0
 22  3  1  0
 20 13  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂O₂

Average Molecular Weight

294.3875

Monoisotopic Molecular Weight

294.161979948

IUPAC Name

1-methoxy-4-[(1E,5E)-6-(4-methoxyphenyl)hexa-1,5-dien-1-yl]benzene

Traditional Name

1-methoxy-4-[(1E,5E)-6-(4-methoxyphenyl)hexa-1,5-dien-1-yl]benzene

CAS Registry Number

72448-90-9

SMILES

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

InChI Identifier

InChI=1S/C20H22O2/c1-21-19-13-9-17(10-14-19)7-5-3-4-6-8-18-11-15-20(22-2)16-12-18/h5-16H,3-4H2,1-2H3/b7-5+,8-6+

InChI Key

FWOYMKXDIXNXIC-KQQUZDAGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Methoxybenzene
Styrene
Anisole
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0035443)
Cell membrane (HMDB: HMDB0035443)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035443)

Source

Exogenous

Exogenous (HMDB: HMDB0035443)

Food

Food (HMDB: HMDB0035443)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0035443)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035443)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	170 - 171 °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	0.00012 g/L	ALOGPS
logP	5.76	ALOGPS
logP	5.41	ChemAxon
logS	-6.4	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	7	ChemAxon
Refractivity	93.96 m³·mol⁻¹	ChemAxon
Polarizability	35.59 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	175.187	31661259
DarkChem	[M-H]-	179.066	31661259
DeepCCS	[M+H]+	175.755	30932474
DeepCCS	[M-H]-	173.397	30932474
DeepCCS	[M-2H]-	206.607	30932474
DeepCCS	[M+Na]+	181.848	30932474
AllCCS	[M+H]+	175.6	32859911
AllCCS	[M+H-H2O]+	171.8	32859911
AllCCS	[M+NH4]+	179.0	32859911
AllCCS	[M+Na]+	180.0	32859911
AllCCS	[M-H]-	174.3	32859911
AllCCS	[M+Na-2H]-	174.1	32859911
AllCCS	[M+HCOO]-	174.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene	COC1=CC=C(\C=C\CC\C=C\C2=CC=C(OC)C=C2)C=C1	3877.2	Standard polar	33892256
(E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene	COC1=CC=C(\C=C\CC\C=C\C2=CC=C(OC)C=C2)C=C1	2628.0	Standard non polar	33892256
(E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene	COC1=CC=C(\C=C\CC\C=C\C2=CC=C(OC)C=C2)C=C1	2763.3	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 - (E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene GC-MS (Non-derivatized) - 70eV, Positive	splash10-007k-0930000000-5f1da6e8359b48005f30	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene 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,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene 10V, Positive-QTOF	splash10-0002-0190000000-9c71e6e4b7d431516c60	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene 20V, Positive-QTOF	splash10-006t-0970000000-7afada762abd12bdc4c7	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene 40V, Positive-QTOF	splash10-0faj-2920000000-a50f4601d2fd7ada1a91	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene 10V, Negative-QTOF	splash10-0006-0090000000-48246e7afe162dbbaec5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene 20V, Negative-QTOF	splash10-0006-0090000000-ad2847688c10a597af67	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene 40V, Negative-QTOF	splash10-002b-0290000000-54e2b2a16402573f9dfd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene 10V, Positive-QTOF	splash10-0002-0090000000-ee4ceca682ae15c720e3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene 20V, Positive-QTOF	splash10-00r2-0980000000-5f73bea40ac444091def	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene 40V, Positive-QTOF	splash10-009f-0690000000-a41f0da9483a97a927d5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene 10V, Negative-QTOF	splash10-0006-0090000000-3da68b1e5bfbe6ebf340	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene 20V, Negative-QTOF	splash10-0006-0090000000-bf0e43b7570f198f51af	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene 40V, Negative-QTOF	splash10-00xv-0970000000-3df6e3f97525d25b2885	2021-09-24	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

FDB014126

KNApSAcK ID

Not Available

Chemspider ID

9316065

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11140953

PDB ID

Not Available

ChEBI ID

174113

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 (E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene (HMDB0035443)

MOL for HMDB0035443 ((E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene)

3D MOL for HMDB0035443 ((E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene)

3D SDF for HMDB0035443 ((E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene)

3D-SDF for HMDB0035443 ((E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene)

PDB for HMDB0035443 ((E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene)

3D PDB for HMDB0035443 ((E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene)

SMILES for HMDB0035443 ((E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene)

INCHI for HMDB0035443 ((E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene)

Structure for HMDB0035443 ((E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene)

3D Structure for HMDB0035443 ((E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra