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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:58:30 UTC

Update Date

2022-03-07 02:56:58 UTC

HMDB ID

HMDB0041305

Secondary Accession Numbers

HMDB41305

Metabolite Identification

Common Name

1-Methoxy-4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]benzene

Description

1-Methoxy-4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]benzene belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. 1-Methoxy-4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]benzene has been detected, but not quantified in, green vegetables. This could make 1-methoxy-4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]benzene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Methoxy-4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]benzene.

Structure

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

HMDB0041305
     RDKit          3D
1-Methoxy-4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]benzene
 40 41  0  0  0  0  0  0  0  0999 V2000
   -7.7654    1.7126   -1.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0753    0.4843   -1.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9141    0.3007   -0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4327    1.3727   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2819    1.2187    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024   -0.0027    0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4027   -0.1662    1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3720   -0.3112    1.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1808   -0.4722    2.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245   -0.9708    2.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956   -1.3102    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940   -0.5743   -0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0357   -0.5180   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    0.3581   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0186    0.4600   -0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8275   -0.3032   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2136   -0.2350   -0.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9452    0.6019   -1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2460   -1.1819    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499   -1.2775    0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0907   -1.0575   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2439   -0.9025   -0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2018    2.5037   -2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9329    2.0181   -0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7812    1.5591   -2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9551    2.3174   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926    2.0404    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1054   -0.2171    3.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215   -1.0890    2.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412   -1.1830    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044   -2.3971    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820    1.0010   -1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4940    1.1576   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9954    0.6321   -0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5997    1.6608   -1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9805    0.2860   -2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8891   -1.7861    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027   -2.0010    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487   -2.0024   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6440   -1.7266   -1.4533 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  3  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  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
  9 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
 15 33  1  0
 18 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
M  END


  Mrv0541 05061312332D          

 22 23  0  0  0  0            999 V2000
    0.0000   -0.8250    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
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    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
    0.0000   -2.4750    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
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    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
    4.2868   -4.1250    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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  3  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  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  1  1  0  0  0  0
 20 17  1  0  0  0  0
 21  2  1  0  0  0  0
 21 18  1  0  0  0  0
 22 15  1  0  0  0  0
 22 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041305

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(OC\C=C/C#CC2=CC=C(OC)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O3/c1-20-17-9-7-16(8-10-17)6-4-3-5-15-22-19-13-11-18(21-2)12-14-19/h3,5,7-14H,15H2,1-2H3/b5-3-

> <INCHI_KEY>
ZWOWJNDTICMQMK-HYXAFXHYSA-N

> <FORMULA>
C19H18O3

> <MOLECULAR_WEIGHT>
294.3444

> <EXACT_MASS>
294.125594442

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.55977132214875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methoxy-4-{[(2Z)-5-(4-methoxyphenyl)pent-2-en-4-yn-1-yl]oxy}benzene

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
4.225764804333332

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.348082885384837

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
86.0107

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methoxy-4-{[(2Z)-5-(4-methoxyphenyl)pent-2-en-4-yn-1-yl]oxy}benzene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0041305
     RDKit          3D
1-Methoxy-4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]benzene
 40 41  0  0  0  0  0  0  0  0999 V2000
   -7.7654    1.7126   -1.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0753    0.4843   -1.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9141    0.3007   -0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4327    1.3727   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2819    1.2187    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024   -0.0027    0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4027   -0.1662    1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3720   -0.3112    1.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1808   -0.4722    2.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245   -0.9708    2.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956   -1.3102    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940   -0.5743   -0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0357   -0.5180   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    0.3581   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0186    0.4600   -0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8275   -0.3032   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2136   -0.2350   -0.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9452    0.6019   -1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2460   -1.1819    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499   -1.2775    0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0907   -1.0575   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2439   -0.9025   -0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2018    2.5037   -2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9329    2.0181   -0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7812    1.5591   -2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9551    2.3174   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926    2.0404    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1054   -0.2171    3.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215   -1.0890    2.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412   -1.1830    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044   -2.3971    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820    1.0010   -1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4940    1.1576   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9954    0.6321   -0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5997    1.6608   -1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9805    0.2860   -2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8891   -1.7861    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027   -2.0010    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487   -2.0024   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6440   -1.7266   -1.4533 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  3  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  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
  9 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
 15 33  1  0
 18 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  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       0.000  -1.540   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       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   21                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3   15                                                       
CONECT    6    4   16                                                       
CONECT    7    9   16                                                       
CONECT    8   10   16                                                       
CONECT    9    7   17                                                       
CONECT   10    8   17                                                       
CONECT   11   13   18                                                       
CONECT   12   14   18                                                       
CONECT   13   11   19                                                       
CONECT   14   12   19                                                       
CONECT   15    5   22                                                       
CONECT   16    6    7    8                                                  
CONECT   17    9   10   20                                                  
CONECT   18   11   12   21                                                  
CONECT   19   13   14   22                                                  
CONECT   20    1   17                                                       
CONECT   21    2   18                                                       
CONECT   22   15   19                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0041305
HETATM    1  C1  UNL     1      -7.765   1.713  -1.689  1.00  0.00           C  
HETATM    2  O1  UNL     1      -7.075   0.484  -1.651  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.914   0.301  -0.913  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.433   1.373  -0.195  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.282   1.219   0.547  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.602  -0.003   0.579  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.403  -0.166   1.351  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.372  -0.311   2.000  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.181  -0.472   2.777  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.925  -0.971   2.184  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.796  -1.310   0.756  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.694  -0.574  -0.002  1.00  0.00           O  
HETATM   13  C11 UNL     1       3.036  -0.518  -0.030  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.645   0.358  -0.915  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.019   0.460  -0.991  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.828  -0.303  -0.193  1.00  0.00           C  
HETATM   17  O3  UNL     1       7.214  -0.235  -0.234  1.00  0.00           O  
HETATM   18  C15 UNL     1       7.945   0.602  -1.076  1.00  0.00           C  
HETATM   19  C16 UNL     1       5.246  -1.182   0.695  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.850  -1.277   0.764  1.00  0.00           C  
HETATM   21  C18 UNL     1      -4.091  -1.058  -0.137  1.00  0.00           C  
HETATM   22  C19 UNL     1      -5.244  -0.902  -0.881  1.00  0.00           C  
HETATM   23  H1  UNL     1      -7.202   2.504  -2.246  1.00  0.00           H  
HETATM   24  H2  UNL     1      -7.933   2.018  -0.617  1.00  0.00           H  
HETATM   25  H3  UNL     1      -8.781   1.559  -2.103  1.00  0.00           H  
HETATM   26  H4  UNL     1      -5.955   2.317  -0.218  1.00  0.00           H  
HETATM   27  H5  UNL     1      -3.893   2.040   1.111  1.00  0.00           H  
HETATM   28  H6  UNL     1      -0.105  -0.217   3.825  1.00  0.00           H  
HETATM   29  H7  UNL     1       1.821  -1.089   2.780  1.00  0.00           H  
HETATM   30  H8  UNL     1      -0.241  -1.183   0.379  1.00  0.00           H  
HETATM   31  H9  UNL     1       1.104  -2.397   0.661  1.00  0.00           H  
HETATM   32  H10 UNL     1       3.082   1.001  -1.585  1.00  0.00           H  
HETATM   33  H11 UNL     1       5.494   1.158  -1.696  1.00  0.00           H  
HETATM   34  H12 UNL     1       8.995   0.632  -0.690  1.00  0.00           H  
HETATM   35  H13 UNL     1       7.600   1.661  -1.059  1.00  0.00           H  
HETATM   36  H14 UNL     1       7.980   0.286  -2.128  1.00  0.00           H  
HETATM   37  H15 UNL     1       5.889  -1.786   1.327  1.00  0.00           H  
HETATM   38  H16 UNL     1       3.503  -2.001   1.480  1.00  0.00           H  
HETATM   39  H17 UNL     1      -3.549  -2.002  -0.101  1.00  0.00           H  
HETATM   40  H18 UNL     1      -5.644  -1.727  -1.453  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    8
CONECT    8    9
CONECT    9   10   10   28
CONECT   10   11   29
CONECT   11   12   30   31
CONECT   12   13
CONECT   13   14   14   20
CONECT   14   15   32
CONECT   15   16   16   33
CONECT   16   17   19
CONECT   17   18
CONECT   18   34   35   36
CONECT   19   20   20   37
CONECT   20   38
CONECT   21   22   22   39
CONECT   22   40
END

HMDB0041305
     RDKit          3D
1-Methoxy-4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]benzene
 40 41  0  0  0  0  0  0  0  0999 V2000
   -7.7654    1.7126   -1.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0753    0.4843   -1.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9141    0.3007   -0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4327    1.3727   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2819    1.2187    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024   -0.0027    0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4027   -0.1662    1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3720   -0.3112    1.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1808   -0.4722    2.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245   -0.9708    2.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956   -1.3102    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940   -0.5743   -0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0357   -0.5180   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    0.3581   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0186    0.4600   -0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8275   -0.3032   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2136   -0.2350   -0.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9452    0.6019   -1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2460   -1.1819    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499   -1.2775    0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0907   -1.0575   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2439   -0.9025   -0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2018    2.5037   -2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9329    2.0181   -0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7812    1.5591   -2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9551    2.3174   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926    2.0404    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1054   -0.2171    3.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215   -1.0890    2.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412   -1.1830    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044   -2.3971    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820    1.0010   -1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4940    1.1576   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9954    0.6321   -0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5997    1.6608   -1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9805    0.2860   -2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8891   -1.7861    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027   -2.0010    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487   -2.0024   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6440   -1.7266   -1.4533 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  3  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  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
  9 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
 15 33  1  0
 18 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₁₈O₃

Average Molecular Weight

294.3444

Monoisotopic Molecular Weight

294.125594442

IUPAC Name

1-methoxy-4-{[(2Z)-5-(4-methoxyphenyl)pent-2-en-4-yn-1-yl]oxy}benzene

Traditional Name

1-methoxy-4-{[(2Z)-5-(4-methoxyphenyl)pent-2-en-4-yn-1-yl]oxy}benzene

CAS Registry Number

166762-96-5

SMILES

COC1=CC=C(OC\C=C/C#CC2=CC=C(OC)C=C2)C=C1

InChI Identifier

InChI=1S/C19H18O3/c1-20-17-9-7-16(8-10-17)6-4-3-5-15-22-19-13-11-18(21-2)12-14-19/h3,5,7-14H,15H2,1-2H3/b5-3-

InChI Key

ZWOWJNDTICMQMK-HYXAFXHYSA-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
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

Cell membrane (HMDB: HMDB0041305)

Cellular substructure

Membrane (HMDB: HMDB0041305)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041305)

Source

Exogenous

Food

Food (HMDB: HMDB0041305)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0041305)

Not Available

Nutrient (HMDB: HMDB0041305)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	124 - 125.5 °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	0.0038 g/L	ALOGPS
logP	3.94	ALOGPS
logP	4.23	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	27.69 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	86.01 m³·mol⁻¹	ChemAxon
Polarizability	32.56 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]+	174.756	31661259
DarkChem	[M-H]-	172.75	31661259
DeepCCS	[M+H]+	169.749	30932474
DeepCCS	[M-H]-	167.391	30932474
DeepCCS	[M-2H]-	200.277	30932474
DeepCCS	[M+Na]+	175.842	30932474
AllCCS	[M+H]+	171.6	32859911
AllCCS	[M+H-H2O]+	168.0	32859911
AllCCS	[M+NH4]+	175.0	32859911
AllCCS	[M+Na]+	176.0	32859911
AllCCS	[M-H]-	175.0	32859911
AllCCS	[M+Na-2H]-	174.5	32859911
AllCCS	[M+HCOO]-	174.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Methoxy-4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]benzene	COC1=CC=C(OC\C=C/C#CC2=CC=C(OC)C=C2)C=C1	3773.8	Standard polar	33892256
1-Methoxy-4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]benzene	COC1=CC=C(OC\C=C/C#CC2=CC=C(OC)C=C2)C=C1	2620.9	Standard non polar	33892256
1-Methoxy-4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]benzene	COC1=CC=C(OC\C=C/C#CC2=CC=C(OC)C=C2)C=C1	2669.8	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 - 1-Methoxy-4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]benzene GC-MS (Non-derivatized) - 70eV, Positive	splash10-05i0-2950000000-ffc578e3add4d9a3b020	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methoxy-4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]benzene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methoxy-4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]benzene 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 - 1-Methoxy-4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]benzene 10V, Positive-QTOF	splash10-0002-0390000000-8da56f686b03dfc4326d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]benzene 20V, Positive-QTOF	splash10-00fs-1920000000-603e161ef3b60c148564	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]benzene 40V, Positive-QTOF	splash10-0a4i-5900000000-e38e93acd7d18fe3b8a9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]benzene 10V, Negative-QTOF	splash10-0006-0390000000-2e71c195ae8e77b228f1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]benzene 20V, Negative-QTOF	splash10-05fu-0930000000-a390037c078c8b443920	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]benzene 40V, Negative-QTOF	splash10-0ab9-3900000000-3cd37243ebdf24ecd2a9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]benzene 10V, Negative-QTOF	splash10-0006-0290000000-c4083a567988a945f295	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]benzene 20V, Negative-QTOF	splash10-0a4l-1940000000-99835f12f96019c2fab8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]benzene 40V, Negative-QTOF	splash10-0a6r-6920000000-aec9f29d4f10cd553a02	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]benzene 10V, Positive-QTOF	splash10-0002-0590000000-b353dca3278d23044725	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]benzene 20V, Positive-QTOF	splash10-00dj-0900000000-634252518a49338a4d61	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]benzene 40V, Positive-QTOF	splash10-00di-0900000000-fac7335b637d39065104	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

FDB021224

KNApSAcK ID

Not Available

Chemspider ID

30777554

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753101

PDB ID

Not Available

ChEBI ID

174794

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 1-Methoxy-4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]benzene (HMDB0041305)

MOL for HMDB0041305 (1-Methoxy-4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]benzene)

3D MOL for HMDB0041305 (1-Methoxy-4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]benzene)

3D SDF for HMDB0041305 (1-Methoxy-4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]benzene)

3D-SDF for HMDB0041305 (1-Methoxy-4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]benzene)

PDB for HMDB0041305 (1-Methoxy-4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]benzene)

3D PDB for HMDB0041305 (1-Methoxy-4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]benzene)

SMILES for HMDB0041305 (1-Methoxy-4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]benzene)

INCHI for HMDB0041305 (1-Methoxy-4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]benzene)

Structure for HMDB0041305 (1-Methoxy-4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]benzene)

3D Structure for HMDB0041305 (1-Methoxy-4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]benzene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra